From a81e6693cdc4b42e7fa81f68149a265a98f5341f Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Wed, 1 Feb 2023 10:53:08 -0700 Subject: [PATCH] more work on LATTE interface --- .../QUANTUM/LATTE/TBparam/bondints.nonortho | 36 + examples/QUANTUM/LATTE/TBparam/electrons.dat | 7 + examples/QUANTUM/LATTE/TBparam/ppots.nonortho | 12 + .../{data.water => data.water.latte.aimd} | 0 examples/QUANTUM/LATTE/in.latte.water.md | 40 + examples/QUANTUM/LATTE/in.water.latte.aimd | 2 +- .../QUANTUM/LATTE/in.water.latte.aimd.plugin | 2 +- examples/QUANTUM/LATTE/latte_mdi.py | 78 +- .../LATTE/log.8Sep22.aimd.lammps.mpi.1 | 102 - .../LATTE/log.8Sep22.aimd.lammps.mpi.2 | 102 - .../LATTE/log.8Sep22.aimd.lammps.plugin | 103 - .../QUANTUM/LATTE/log.8Sep22.aimd.latte.1 | 12604 ---------------- .../QUANTUM/LATTE/log.8Sep22.aimd.latte.2 | 12604 ---------------- .../LATTE/log.8Sep22.aimd.latte.plugin | 12604 ---------------- .../LATTE/log.8Sep22.series.lammps.mpi.1 | 263 - .../LATTE/log.8Sep22.series.lammps.mpi.2 | 263 - .../LATTE/log.8Sep22.series.lammps.plugin | 256 - .../QUANTUM/LATTE/log.8Sep22.series.latte.1 | 3209 ---- .../QUANTUM/LATTE/log.8Sep22.series.latte.2 | 3209 ---- 19 files changed, 164 insertions(+), 45332 deletions(-) create mode 100644 examples/QUANTUM/LATTE/TBparam/bondints.nonortho create mode 100644 examples/QUANTUM/LATTE/TBparam/electrons.dat create mode 100644 examples/QUANTUM/LATTE/TBparam/ppots.nonortho rename examples/QUANTUM/LATTE/{data.water => data.water.latte.aimd} (100%) create mode 100644 examples/QUANTUM/LATTE/in.latte.water.md delete mode 100644 examples/QUANTUM/LATTE/log.8Sep22.aimd.lammps.mpi.1 delete mode 100644 examples/QUANTUM/LATTE/log.8Sep22.aimd.lammps.mpi.2 delete mode 100644 examples/QUANTUM/LATTE/log.8Sep22.aimd.lammps.plugin delete mode 100644 examples/QUANTUM/LATTE/log.8Sep22.aimd.latte.1 delete mode 100644 examples/QUANTUM/LATTE/log.8Sep22.aimd.latte.2 delete mode 100644 examples/QUANTUM/LATTE/log.8Sep22.aimd.latte.plugin delete mode 100644 examples/QUANTUM/LATTE/log.8Sep22.series.lammps.mpi.1 delete mode 100644 examples/QUANTUM/LATTE/log.8Sep22.series.lammps.mpi.2 delete mode 100644 examples/QUANTUM/LATTE/log.8Sep22.series.lammps.plugin delete mode 100644 examples/QUANTUM/LATTE/log.8Sep22.series.latte.1 delete mode 100644 examples/QUANTUM/LATTE/log.8Sep22.series.latte.2 diff --git a/examples/QUANTUM/LATTE/TBparam/bondints.nonortho b/examples/QUANTUM/LATTE/TBparam/bondints.nonortho new file mode 100644 index 0000000000..8c1eee76b5 --- /dev/null +++ b/examples/QUANTUM/LATTE/TBparam/bondints.nonortho @@ -0,0 +1,36 @@ +Noints= 34 +Element1 Element2 Kind H0 B1 B2 B3 B4 B5 R1 Rcut H0 B1 B2 B3 B4 B5 R1 Rcut +N O sss -11.430028 -2.257346 -1.152844 0.000000 0.000000 1.200000 3.500000 4.000000 0.340064 -1.703613 -0.622348 0.036738 -0.040158 1.200000 3.500000 4.000000 +N O sps 11.597479 -1.382001 -0.765170 0.000000 0.000000 1.200000 3.500000 4.000000 -0.370946 -1.040947 -0.931097 0.252441 -0.115450 1.200000 3.500000 4.000000 +O N sps 12.143744 -0.822913 -0.676127 0.000000 0.000000 1.200000 3.500000 4.000000 -0.420014 -1.107918 -0.905594 0.188424 -0.088365 1.200000 3.500000 4.000000 +N O pps 9.465191 -1.082032 -0.769214 0.000000 0.000000 1.200000 3.500000 4.000000 -0.314073 0.499050 -2.914288 2.067657 -0.738439 1.200000 3.500000 4.000000 +N O ppp -4.676789 -2.171480 -0.288002 0.000000 0.000000 1.200000 3.500000 4.000000 0.223937 -1.991867 -0.537630 -0.081270 -0.004130 1.200000 3.500000 4.000000 +C O sss -14.369472 -2.077439 -0.875471 0.000000 0.000000 1.200000 3.500000 4.000000 0.375339 -1.547372 -0.642492 0.020614 -0.026699 1.200000 3.500000 4.000000 +C O sps 9.576296 -1.156217 -0.494803 0.000000 0.000000 1.200000 3.500000 4.000000 -0.373027 -0.776043 -1.019920 0.257539 -0.102838 1.200000 3.500000 4.000000 +O C sps 14.037374 -1.192632 -0.654572 0.000000 0.000000 1.200000 3.500000 4.000000 -0.458068 -1.035067 -0.937868 0.190562 -0.077841 1.200000 3.500000 4.000000 +C O pps 9.331152 -0.718120 -0.822100 0.000000 0.000000 1.200000 3.500000 4.000000 -0.322293 0.795473 -3.476601 2.589965 -0.897800 1.200000 3.500000 4.000000 +C O ppp -5.334367 -2.263939 -0.204910 0.000000 0.000000 1.200000 3.500000 4.000000 0.244570 -1.922717 -0.573671 -0.057280 -0.004108 1.200000 3.500000 4.000000 +C N sss -7.010061 -1.730597 -0.575559 0.000000 0.000000 1.500000 3.500000 4.000000 0.263438 -1.754525 -0.584215 -0.007801 -0.021729 1.500000 3.500000 4.000000 +C N sps 7.543283 -1.293768 -0.624363 0.000000 0.000000 1.500000 3.500000 4.000000 -0.326609 -1.197485 -0.807786 0.134891 -0.084373 1.500000 3.500000 4.000000 +N C sps 9.090970 -1.494255 -0.616711 0.000000 0.000000 1.500000 3.500000 4.000000 -0.337943 -1.335442 -0.769693 0.119373 -0.079493 1.500000 3.500000 4.000000 +C N pps 6.892240 -0.931920 -0.769164 0.000000 0.000000 1.500000 3.500000 4.000000 -0.350240 -0.467439 -1.849316 1.854403 -0.988471 1.500000 3.500000 4.000000 +C N ppp -2.903346 -2.149349 -0.253006 0.000000 0.000000 1.500000 3.500000 4.000000 0.158424 -2.114409 -0.582346 -0.051076 -0.006183 1.500000 3.500000 4.000000 +C C sss -9.404207 -1.363297 -0.507128 0.000000 0.000000 1.400000 3.500000 4.000000 0.346977 -1.519820 -0.570812 -0.013518 -0.015829 1.400000 3.500000 4.000000 +C C sps 8.662429 -1.047410 -0.661999 0.000000 0.000000 1.400000 3.500000 4.000000 -0.400467 -0.984048 -0.853949 0.157178 -0.073381 1.400000 3.500000 4.000000 +C C pps 6.811512 -0.552299 -0.776890 0.000000 0.000000 1.400000 3.500000 4.000000 -0.382417 0.102889 -2.786680 2.646356 -1.134320 1.400000 3.500000 4.000000 +C C ppp -3.550127 -1.925572 -0.132715 0.000000 0.000000 1.400000 3.500000 4.000000 0.214357 -1.948923 -0.578323 -0.034356 -0.007257 1.400000 3.500000 4.000000 +H C sss -9.072577 -1.393093 -0.430611 0.000000 0.000000 1.100000 3.500000 4.000000 0.416003 -1.459596 -0.654874 0.009140 -0.012658 1.100000 3.500000 4.000000 +H C sps 8.176008 -0.985177 -0.427403 0.000000 0.000000 1.100000 3.500000 4.000000 -0.495695 -0.901626 -1.007214 0.189808 -0.057087 1.100000 3.500000 4.000000 +H H sss -9.340000 -1.145903 -0.391777 0.000000 0.000000 0.750000 3.500000 4.000000 0.575007 -1.391261 -0.778831 0.080209 -0.017759 0.750000 3.500000 4.000000 +O O sss -12.737687 -1.851608 -0.666621 0.000000 0.000000 1.200000 3.500000 4.000000 0.296445 -1.911896 -0.663451 0.038054 -0.046608 1.200000 3.500000 4.000000 +O O sps 13.683050 -1.684554 -0.468349 0.000000 0.000000 1.200000 3.500000 4.000000 -0.362143 -1.285274 -0.939591 0.204641 -0.106438 1.200000 3.500000 4.000000 +O O pps 9.460772 -1.211748 -0.581016 0.000000 0.000000 1.200000 3.500000 4.000000 -0.312044 0.121814 -2.519352 1.681266 -0.644566 1.200000 3.500000 4.000000 +O O ppp -4.494595 -2.709223 -0.284124 0.000000 0.000000 1.200000 3.500000 4.000000 0.193010 -2.168462 -0.580629 -0.105104 0.004891 1.200000 3.500000 4.000000 +H O sss -12.230931 -1.808632 -0.421164 0.000000 0.000000 1.000000 3.500000 4.000000 0.404725 -1.702546 -0.707938 0.074904 -0.039922 1.000000 3.500000 4.000000 +H O sps 9.466088 -1.321262 -0.386336 0.000000 0.000000 1.000000 3.500000 4.000000 -0.447660 -0.952979 -1.163537 0.400616 -0.156965 1.000000 3.500000 4.000000 +N N sss -7.710330 -2.365312 -0.525527 0.000000 0.000000 1.500000 3.500000 4.000000 0.231654 -1.879002 -0.572765 -0.004579 -0.031106 1.500000 3.500000 4.000000 +N N sps 8.222314 -1.612118 -0.690081 0.000000 0.000000 1.500000 3.500000 4.000000 -0.305271 -1.385158 -0.751032 0.114531 -0.090839 1.500000 3.500000 4.000000 +N N pps 7.178570 -1.176467 -0.571049 0.000000 0.000000 1.500000 3.500000 4.000000 -0.324668 -0.547805 -1.638658 1.495168 -0.827868 1.500000 3.500000 4.000000 +N N ppp -2.829344 -2.408049 -0.387709 0.000000 0.000000 1.500000 3.500000 4.000000 0.142909 -2.162036 -0.571942 -0.071640 -0.004682 1.500000 3.500000 4.000000 +H N sss -12.095890 -1.519057 -0.277247 0.000000 0.000000 1.000000 3.500000 4.000000 0.446693 -1.500463 -0.657448 0.065741 -0.037004 1.000000 3.500000 4.000000 +H N sps 9.851338 -1.231616 -0.370836 0.000000 0.000000 1.000000 3.500000 4.000000 -0.501530 -0.785734 -1.123232 0.394878 -0.148501 1.000000 3.500000 4.000000 diff --git a/examples/QUANTUM/LATTE/TBparam/electrons.dat b/examples/QUANTUM/LATTE/TBparam/electrons.dat new file mode 100644 index 0000000000..c38fd23ce2 --- /dev/null +++ b/examples/QUANTUM/LATTE/TBparam/electrons.dat @@ -0,0 +1,7 @@ +Noelem= 5 +Element basis Numel Es Ep Ed Ef Mass HubbardU Wss Wpp Wdd Wff +N sp 5.0 -18.58 -7.09 0.0 0.0 14.0067 15.93 0.0 -0.6950 0.0 0.0 +O sp 6.0 -23.96 -9.02 0.0 0.0 15.9994 12.15 0.0 -0.7577 0.0 0.0 +H s 1.0 -6.35 0.0 0.0 0.0 1.0079 12.85 -1.7937 0.0 0.0 0.0 +C sp 4.0 -13.75 -5.28 0.0 0.0 12.01 10.0 0.0 -0.621 0.0 0.0 +Ti sd 4.0 -5.5 0.0 -3.0 0.0 47.867 10.0 0.0 0.0 0.0 0.0 \ No newline at end of file diff --git a/examples/QUANTUM/LATTE/TBparam/ppots.nonortho b/examples/QUANTUM/LATTE/TBparam/ppots.nonortho new file mode 100644 index 0000000000..1b9b66c0a1 --- /dev/null +++ b/examples/QUANTUM/LATTE/TBparam/ppots.nonortho @@ -0,0 +1,12 @@ +Nopps= 10 +Ele1 Ele2 A0 A1 A2 A3 A4 A5 A6 C R1 Rcut +N O 13.182426 20.050322 -46.806321 38.206953 -12.319656 0.000000 0.000000 0.000000 1.600000 1.700000 +C N 88.953762 10.294988 -27.706877 22.101434 -6.836438 0.000000 0.000000 0.000000 1.600000 1.700000 +C O 0.944093 30.116337 -59.608215 45.107654 -13.178839 0.000000 0.000000 0.000000 1.600000 1.700000 +C H 104.889589 3.971095 -23.823043 26.408093 -11.317522 0.000000 0.000000 0.000000 1.200000 1.300000 +C C 3.962931 24.467772 -51.156024 39.031644 -11.342979 0.000000 0.000000 0.000000 1.600000 1.700000 +H H 38.512100 3.887860 -37.769100 57.083500 -34.512200 0.000000 0.000000 0.000000 0.900000 1.000000 +N N 43.228899 15.004605 -36.621777 29.234888 -8.912743 0.000000 0.000000 0.000000 1.600000 1.700000 +N H 0.625470 28.081241 -63.414297 53.286361 -17.352234 0.000000 0.000000 0.000000 1.300000 1.400000 +O O 10.999870 19.303033 -45.747853 37.946431 -11.935755 0.000000 0.000000 0.000000 1.500000 1.600000 +O H 0.481176 33.175383 -81.158683 74.935408 -26.792315 0.000000 0.000000 0.000000 1.200000 1.300000 diff --git a/examples/QUANTUM/LATTE/data.water b/examples/QUANTUM/LATTE/data.water.latte.aimd similarity index 100% rename from examples/QUANTUM/LATTE/data.water rename to examples/QUANTUM/LATTE/data.water.latte.aimd diff --git a/examples/QUANTUM/LATTE/in.latte.water.md b/examples/QUANTUM/LATTE/in.latte.water.md new file mode 100644 index 0000000000..7940b7f992 --- /dev/null +++ b/examples/QUANTUM/LATTE/in.latte.water.md @@ -0,0 +1,40 @@ +# simple water model with LATTE + +units metal +atom_style full +atom_modify sort 0 0.0 # turn off sorting of the coordinates + +read_data data.water + +# replicate system if requested + +variable x index 1 +variable y index 1 +variable z index 1 + +variable nrep equal v_x*v_y*v_z +if "${nrep} > 1" then "replicate $x $y $z" + +# initialize system + +velocity all create 0.0 87287 loop geom + +pair_style zero 1.0 +pair_coeff * * + +neighbor 1.0 bin +neigh_modify every 1 delay 0 check yes + +timestep 0.00025 + +fix 1 all nve + +fix 2 all latte +fix_modify 2 energy yes + +thermo_style custom step temp pe etotal press + +# dynamics + +thermo 10 +run 100 diff --git a/examples/QUANTUM/LATTE/in.water.latte.aimd b/examples/QUANTUM/LATTE/in.water.latte.aimd index dd5a17d6c8..c29d2e3069 100644 --- a/examples/QUANTUM/LATTE/in.water.latte.aimd +++ b/examples/QUANTUM/LATTE/in.water.latte.aimd @@ -4,7 +4,7 @@ units metal atom_style full atom_modify sort 0 0.0 # turn off sorting of the coordinates -read_data data.water +read_data data.water.latte.aimd # replicate system if requested diff --git a/examples/QUANTUM/LATTE/in.water.latte.aimd.plugin b/examples/QUANTUM/LATTE/in.water.latte.aimd.plugin index 5a1282c278..27a1c1c916 100644 --- a/examples/QUANTUM/LATTE/in.water.latte.aimd.plugin +++ b/examples/QUANTUM/LATTE/in.water.latte.aimd.plugin @@ -29,7 +29,7 @@ timestep 0.00025 fix 1 all nve -fix 2 qm mdi/qm elements 8 1 +fix 2 all mdi/qm elements 8 1 fix_modify 2 energy yes thermo_style custom step temp pe etotal press diff --git a/examples/QUANTUM/LATTE/latte_mdi.py b/examples/QUANTUM/LATTE/latte_mdi.py index cff2e484c9..d6dc7dea89 100644 --- a/examples/QUANTUM/LATTE/latte_mdi.py +++ b/examples/QUANTUM/LATTE/latte_mdi.py @@ -454,7 +454,7 @@ def evaluate(): vflag_global = 1 vflag_atom = 0 - flags_latte = 7*[0] + flags_latte = 6*[0] flags_latte[0] = pbcflag; # 1 for fully periodic, 0 for fully non-periodic flags_latte[1] = coulombflag; # 1 for LAMMPS computes Coulombics, 0 for LATTE flags_latte[2] = eflag_atom; # 1 to return per-atom energies, 0 for no @@ -479,15 +479,70 @@ def evaluate(): # AIMD with only QM atoms elif mode == AIMD: + + c_flags_latte = (c_int*6)(*flags_latte) + c_qm_natoms = c_int(qm_natoms) + qm_ntypes = 2 + c_qm_ntypes = c_int(qm_ntypes) + c_xy = c_double(xy) + c_xz = c_double(xz) + c_yz = c_double(yz) + c_maxiter = c_int(maxiter) + c_qm_pe = c_double(qm_pe) + c_new_system = c_int(new_system) + + qm_types = np.empty(qm_natoms,dtype=np.int32) + for i in range(0,qm_natoms,3): qm_types[i] = 1 + for i in range(1,qm_natoms,3): qm_types[i] = 2 + for i in range(2,qm_natoms,3): qm_types[i] = 2 + qm_mass = [15.995, 1.008] + c_qm_mass = (c_double*qm_ntypes)(*qm_mass) + + c_boxlo = (c_double*3)(*boxlo) + c_boxhi = (c_double*3)(*boxhi) + + qm_velocity = np.empty((qm_natoms,3)) + qm_velocity.fill(0.0) + + timestep = 0.00025 + c_timestep = c_double(timestep) + latte_error = 0 + c_latte_error = c_bool(latte_error) + + print("Calling LATTE ...") + time1 = time.time() + + print("flags_latte",c_flags_latte[0:6]) + print("qm_natoms",c_qm_natoms.value) + print("qm_coords",qm_coords) + print("qm_types",qm_types) + print("qm_ntypes",c_qm_ntypes.value) + print("qm_mass",c_qm_mass[0:2]) + print("boxlo",c_boxlo[0:3]) + print("boxhi",c_boxhi[0:3]) + print("xy",c_xy.value) + print("xz",c_xz.value) + print("yz",c_yz.value) + print("maxiter",c_maxiter.value) + print("timestep",c_timestep.value) + print("new_system",c_new_system.value) + liblatte.\ - latte(flags_latte,byref(qm_natoms),qm_coords, - qm_types,byref(qm_ntypes),qm_mass, - boxlo,boxhi,byref(xy),byref(xz),byref(yz),forces, - byref(maxiter),byref(qm_energy), - qm_velocity,byref(timestep),qm_stress, - byref(new_system),byref(latte_error)) + latte(c_flags_latte,byref(c_qm_natoms),qm_coords, + qm_types,byref(c_qm_ntypes),c_qm_mass, + c_boxlo,c_boxhi,byref(c_xy),byref(c_xz),byref(c_yz),qm_forces, + byref(c_maxiter),byref(c_qm_pe), + qm_velocity,byref(c_timestep),qm_stress, + byref(c_new_system),byref(c_latte_error)) # NOTE: check latte_error return? + latte_error = c_latte_error.value + qm_pe = c_qm_pe.value + + time2 = time.time() + print("DONE LATTE",latte_error,time2-time1) + print("PE",qm_pe) + print("FORCE",qm_forces) # clear flags for all MDI commands for next QM evaluation @@ -510,15 +565,16 @@ def latte_load(): nparray = np.ctypeslib.ndpointer(dtype=np.float64,ndim=2,flags="C_CONTIGUOUS") npvector_double = np.ctypeslib.ndpointer(dtype=np.float64,ndim=1,flags="C_CONTIGUOUS") - npvector_int = np.ctypeslib.ndpointer(dtype=np.int8,ndim=1,flags="C_CONTIGUOUS") + npvector_int = np.ctypeslib.ndpointer(dtype=np.int32,ndim=1,flags="C_CONTIGUOUS") liblatte.latte_abiversion.restype = None liblatte.latte_abiversion.argtypes = None liblatte.latte.restype = None liblatte.latte.argtypes = \ - [POINTER(c_int), POINTER(c_int), nparray, npvector_int, POINTER(c_int), - POINTER(c_double), POINTER(c_double), POINTER(c_double), POINTER(c_double), POINTER(c_double), + [POINTER(c_int), POINTER(c_int), nparray, npvector_int, POINTER(c_int), POINTER(c_double), + POINTER(c_double), POINTER(c_double), POINTER(c_double), + POINTER(c_double), POINTER(c_double), nparray, POINTER(c_int), POINTER(c_double), nparray, POINTER(c_double), npvector_double, POINTER(c_int), POINTER(c_bool)] @@ -527,7 +583,7 @@ def latte_load(): # only when it invokes pyscf_mdi.py as a plugin # -------------------------------------------- -def MDI_Plugin_init_nwchem_mdi(plugin_state): +def MDI_Plugin_init_latte_mdi(plugin_state): # other_options = all non-MDI args # -mdi arg is processed and stripped internally by MDI diff --git a/examples/QUANTUM/LATTE/log.8Sep22.aimd.lammps.mpi.1 b/examples/QUANTUM/LATTE/log.8Sep22.aimd.lammps.mpi.1 deleted file mode 100644 index 89ae638ae3..0000000000 --- a/examples/QUANTUM/LATTE/log.8Sep22.aimd.lammps.mpi.1 +++ /dev/null @@ -1,102 +0,0 @@ -LAMMPS (23 Jun 2022) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) - using 1 OpenMP thread(s) per MPI task -# AIMD test of two UO2 molecules with LATTE in MDI stand-alone mode - -units metal -atom_style full -atom_modify sort 0 0.0 - -read_data 2uo2.lmp -Reading data file ... - triclinic box = (0 0 0) to (10.8 5.4 5.4) with tilt (3.3065464e-16 3.3065464e-16 3.3065464e-16) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 6 atoms -Finding 1-2 1-3 1-4 neighbors ... - special bond factors lj: 0 0 0 - special bond factors coul: 0 0 0 - 0 = max # of 1-2 neighbors - 0 = max # of 1-3 neighbors - 0 = max # of 1-4 neighbors - 1 = max # of special neighbors - special bonds CPU = 0.000 seconds - read_data CPU = 0.003 seconds - -velocity all create 300.0 87287 loop geom - -neighbor 1.0 bin -neigh_modify every 1 delay 0 check yes - -timestep 0.00025 - -fix 1 all nve - -fix 2 all mdi/qm virial yes elements 92 8 - -thermo_style custom step temp pe etotal press -thermo 1 - -dump 1 all custom 1 dump.aimd.mpi id type x y z vx vy vz fx fy fz - -run 20 -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 0 - ghost atom cutoff = 0 - binsize = 10.8, bins = 1 1 1 - 0 neighbor lists, perpetual/occasional/extra = 0 0 0 -WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:210) -Per MPI rank memory allocation (min/avg/max) = 6.489 | 6.489 | 6.489 Mbytes - Step Temp PotEng TotEng Press - 0 300 -50.539035 -50.345145 -120197.6 - 1 307.57345 -50.544722 -50.345937 -120123.27 - 2 316.3757 -50.551342 -50.346868 -120035.12 - 3 326.39203 -50.558885 -50.347938 -119933.11 - 4 337.60559 -50.567341 -50.349146 -119817.17 - 5 349.99734 -50.576697 -50.350493 -119687.24 - 6 363.54606 -50.586939 -50.351979 -119543.23 - 7 378.22834 -50.598054 -50.353605 -119385.07 - 8 394.0186 -50.610024 -50.355369 -119212.67 - 9 410.88903 -50.622831 -50.357273 -119025.94 - 10 428.80963 -50.636457 -50.359317 -118824.77 - 11 447.74819 -50.65088 -50.3615 -118609.06 - 12 467.67027 -50.666079 -50.363823 -118378.7 - 13 488.53922 -50.68203 -50.366287 -118133.58 - 14 510.31617 -50.698708 -50.36889 -117873.58 - 15 532.96002 -50.716086 -50.371633 -117598.57 - 16 556.42747 -50.734137 -50.374517 -117308.44 - 17 580.67298 -50.75283 -50.377541 -117003.05 - 18 605.64879 -50.772136 -50.380705 -116682.27 - 19 631.30497 -50.792023 -50.38401 -116345.95 - 20 657.58937 -50.812455 -50.387454 -115993.97 -Loop time of 3.40001 on 1 procs for 20 steps with 6 atoms - -Performance: 0.127 ns/day, 188.889 hours/ns, 5.882 timesteps/s -100.0% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Bond | 1.2223e-05 | 1.2223e-05 | 1.2223e-05 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 6.0971e-05 | 6.0971e-05 | 6.0971e-05 | 0.0 | 0.00 -Output | 0.0009257 | 0.0009257 | 0.0009257 | 0.0 | 0.03 -Modify | 3.3989 | 3.3989 | 3.3989 | 0.0 | 99.97 -Other | | 6.824e-05 | | | 0.00 - -Nlocal: 6 ave 6 max 6 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 2 ave 2 max 2 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 0 -Ave neighs/atom = 0 -Ave special neighs/atom = 0 -Neighbor list builds = 0 -Dangerous builds = 0 -Total wall time: 0:00:03 diff --git a/examples/QUANTUM/LATTE/log.8Sep22.aimd.lammps.mpi.2 b/examples/QUANTUM/LATTE/log.8Sep22.aimd.lammps.mpi.2 deleted file mode 100644 index 63baf71ec5..0000000000 --- a/examples/QUANTUM/LATTE/log.8Sep22.aimd.lammps.mpi.2 +++ /dev/null @@ -1,102 +0,0 @@ -LAMMPS (23 Jun 2022) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) - using 1 OpenMP thread(s) per MPI task -# AIMD test of two UO2 molecules with LATTE in MDI stand-alone mode - -units metal -atom_style full -atom_modify sort 0 0.0 - -read_data 2uo2.lmp -Reading data file ... - triclinic box = (0 0 0) to (10.8 5.4 5.4) with tilt (3.3065464e-16 3.3065464e-16 3.3065464e-16) - 2 by 1 by 1 MPI processor grid - reading atoms ... - 6 atoms -Finding 1-2 1-3 1-4 neighbors ... - special bond factors lj: 0 0 0 - special bond factors coul: 0 0 0 - 0 = max # of 1-2 neighbors - 0 = max # of 1-3 neighbors - 0 = max # of 1-4 neighbors - 1 = max # of special neighbors - special bonds CPU = 0.000 seconds - read_data CPU = 0.005 seconds - -velocity all create 300.0 87287 loop geom - -neighbor 1.0 bin -neigh_modify every 1 delay 0 check yes - -timestep 0.00025 - -fix 1 all nve - -fix 2 all mdi/qm virial yes elements 92 8 - -thermo_style custom step temp pe etotal press -thermo 1 - -dump 1 all custom 1 dump.aimd.mpi id type x y z vx vy vz fx fy fz - -run 20 -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 0 - ghost atom cutoff = 0 - binsize = 10.8, bins = 1 1 1 - 0 neighbor lists, perpetual/occasional/extra = 0 0 0 -WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:210) -Per MPI rank memory allocation (min/avg/max) = 5.485 | 5.987 | 6.489 Mbytes - Step Temp PotEng TotEng Press - 0 300 -50.539035 -50.345145 -120197.6 - 1 307.57345 -50.544722 -50.345937 -120123.27 - 2 316.3757 -50.551342 -50.346868 -120035.12 - 3 326.39203 -50.558885 -50.347938 -119933.11 - 4 337.60559 -50.567341 -50.349146 -119817.17 - 5 349.99734 -50.576697 -50.350493 -119687.24 - 6 363.54606 -50.586939 -50.351979 -119543.23 - 7 378.22834 -50.598054 -50.353605 -119385.07 - 8 394.0186 -50.610024 -50.355369 -119212.67 - 9 410.88903 -50.622831 -50.357273 -119025.94 - 10 428.80963 -50.636457 -50.359317 -118824.77 - 11 447.74819 -50.65088 -50.3615 -118609.06 - 12 467.67027 -50.666079 -50.363823 -118378.7 - 13 488.53922 -50.68203 -50.366287 -118133.58 - 14 510.31617 -50.698708 -50.36889 -117873.58 - 15 532.96002 -50.716086 -50.371633 -117598.57 - 16 556.42747 -50.734137 -50.374517 -117308.44 - 17 580.67298 -50.75283 -50.377541 -117003.05 - 18 605.64879 -50.772136 -50.380705 -116682.27 - 19 631.30497 -50.792023 -50.38401 -116345.95 - 20 657.58937 -50.812455 -50.387454 -115993.97 -Loop time of 25.2055 on 2 procs for 20 steps with 6 atoms - -Performance: 0.017 ns/day, 1400.306 hours/ns, 0.793 timesteps/s -99.9% CPU use with 2 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Bond | 1.746e-05 | 2.5213e-05 | 3.2966e-05 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 4.3862e-05 | 5.4267e-05 | 6.4671e-05 | 0.0 | 0.00 -Output | 0.001642 | 0.0018189 | 0.0019957 | 0.4 | 0.01 -Modify | 25.203 | 25.203 | 25.203 | 0.0 | 99.99 -Other | | 0.000307 | | | 0.00 - -Nlocal: 3 ave 6 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 1 -Nghost: 1 ave 2 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 1 -Neighs: 0 ave 0 max 0 min -Histogram: 2 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 0 -Ave neighs/atom = 0 -Ave special neighs/atom = 0 -Neighbor list builds = 0 -Dangerous builds = 0 -Total wall time: 0:00:26 diff --git a/examples/QUANTUM/LATTE/log.8Sep22.aimd.lammps.plugin b/examples/QUANTUM/LATTE/log.8Sep22.aimd.lammps.plugin deleted file mode 100644 index 9f987d7311..0000000000 --- a/examples/QUANTUM/LATTE/log.8Sep22.aimd.lammps.plugin +++ /dev/null @@ -1,103 +0,0 @@ -LAMMPS (23 Jun 2022) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) - using 1 OpenMP thread(s) per MPI task -# AIMD test of two UO2 molecules with LATTE in MDI plugin mode - -units metal -atom_style full -atom_modify sort 0 0.0 - -read_data 2uo2.lmp -Reading data file ... - triclinic box = (0 0 0) to (10.8 5.4 5.4) with tilt (3.3065464e-16 3.3065464e-16 3.3065464e-16) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 6 atoms -Finding 1-2 1-3 1-4 neighbors ... - special bond factors lj: 0 0 0 - special bond factors coul: 0 0 0 - 0 = max # of 1-2 neighbors - 0 = max # of 1-3 neighbors - 0 = max # of 1-4 neighbors - 1 = max # of special neighbors - special bonds CPU = 0.000 seconds - read_data CPU = 0.004 seconds - -velocity all create 300.0 87287 loop geom - -neighbor 1.0 bin -neigh_modify every 1 delay 0 check yes - -timestep 0.00025 - -fix 1 all nve - -fix 2 all mdi/qm virial yes elements 92 8 - -thermo_style custom step temp pe etotal press -thermo 1 - -dump 1 all custom 1 dump.aimd.plugin id type x y z vx vy vz fx fy fz - -mdi plugin latte_mdi mdi "-role ENGINE -name LATTE -method LINK" command "run 20" -run 20 -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 0 - ghost atom cutoff = 0 - binsize = 10.8, bins = 1 1 1 - 0 neighbor lists, perpetual/occasional/extra = 0 0 0 -WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:210) -Per MPI rank memory allocation (min/avg/max) = 6.489 | 6.489 | 6.489 Mbytes - Step Temp PotEng TotEng Press - 0 300 -50.539035 -50.345145 -120197.6 - 1 307.57345 -50.544722 -50.345937 -120123.27 - 2 316.3757 -50.551342 -50.346868 -120035.12 - 3 326.39203 -50.558885 -50.347938 -119933.11 - 4 337.60559 -50.567341 -50.349146 -119817.17 - 5 349.99734 -50.576697 -50.350493 -119687.24 - 6 363.54606 -50.586939 -50.351979 -119543.23 - 7 378.22834 -50.598054 -50.353605 -119385.07 - 8 394.0186 -50.610024 -50.355369 -119212.67 - 9 410.88903 -50.622831 -50.357273 -119025.94 - 10 428.80963 -50.636457 -50.359317 -118824.77 - 11 447.74819 -50.65088 -50.3615 -118609.06 - 12 467.67027 -50.666079 -50.363823 -118378.7 - 13 488.53922 -50.68203 -50.366287 -118133.58 - 14 510.31617 -50.698708 -50.36889 -117873.58 - 15 532.96002 -50.716086 -50.371633 -117598.57 - 16 556.42747 -50.734137 -50.374517 -117308.44 - 17 580.67298 -50.75283 -50.377541 -117003.05 - 18 605.64879 -50.772136 -50.380705 -116682.27 - 19 631.30497 -50.792023 -50.38401 -116345.95 - 20 657.58937 -50.812455 -50.387454 -115993.97 -Loop time of 2.74435 on 1 procs for 20 steps with 6 atoms - -Performance: 0.157 ns/day, 152.464 hours/ns, 7.288 timesteps/s -99.8% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Bond | 1.299e-05 | 1.299e-05 | 1.299e-05 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 7.9198e-05 | 7.9198e-05 | 7.9198e-05 | 0.0 | 0.00 -Output | 0.001118 | 0.001118 | 0.001118 | 0.0 | 0.04 -Modify | 2.743 | 2.743 | 2.743 | 0.0 | 99.95 -Other | | 0.0001456 | | | 0.01 - -Nlocal: 6 ave 6 max 6 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 2 ave 2 max 2 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 0 -Ave neighs/atom = 0 -Ave special neighs/atom = 0 -Neighbor list builds = 0 -Dangerous builds = 0 -Total wall time: 0:00:03 diff --git a/examples/QUANTUM/LATTE/log.8Sep22.aimd.latte.1 b/examples/QUANTUM/LATTE/log.8Sep22.aimd.latte.1 deleted file mode 100644 index 4ff1e29aeb..0000000000 --- a/examples/QUANTUM/LATTE/log.8Sep22.aimd.latte.1 +++ /dev/null @@ -1,12604 +0,0 @@ - Lattice vectors: - a= 10.799995700427090 0.0000000000000000 0.0000000000000000 - b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 - c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 - - Inside MDON= 1 and RELAXME= 0 ... - LIBCALLS 1 - KON = 0 ... - Time get H 18.000000000000000 - Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 - Doing QCONSISTENCY ... - SCF ITER = 1 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.1179006122534787E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 2 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.2447467007814534E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 3 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0816438347235344E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 4 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3541892482555884E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 5 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.9509785697172717E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 6 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.0217877225321459E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 7 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.1283384995294270E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 8 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8857903898993342E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 9 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0564428112801458E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 10 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4925999542780843E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 11 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1018006857121954E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 12 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.2562356612081444E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 13 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.2673819033465250E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 14 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.8097138121816485E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 15 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.7242763888167829E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 16 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.9047346227661919E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 17 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2786206882452475E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 18 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7955823320647823E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 19 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4199482018417697E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 20 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1259699044030569E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 21 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.9473541806661672E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 22 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.1213525421054413E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 23 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.6749876171657831E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 24 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.5266252177711408E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 25 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.6132141087996672E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 26 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8856776106422899E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 27 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.3055792151005505E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 28 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8426685193251302E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 29 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4730467321477647E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 30 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1777771564691619E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 31 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.4182061727288158E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 32 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.5321245240900225E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 33 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.0242121402431792E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 34 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.8184609591217509E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 35 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.8542122204887619E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 36 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.0830280817184530E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 37 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.4662119013640904E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 38 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9728393274576206E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 39 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5781907292122810E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 40 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2625025691548331E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 41 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0099708624977666E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 42 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.0795737655847688E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 43 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.4635387486688956E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 44 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.1707575776660519E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 45 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.1365630032430545E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 46 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.3092266038536877E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 47 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6473669700877167E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 48 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1178875764249483E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 49 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6943083824827454E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 50 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3554480871036390E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 51 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0843613340583147E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 52 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.6749301075883523E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 53 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.9399905822109531E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 54 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.5520219532922965E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 55 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.4416550437631486E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 56 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.5533602726900426E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 57 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8427258325081084E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 58 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2876731620158353E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 59 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8449095584571751E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 60 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4879797394229399E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 61 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2002083771278649E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 62 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.6816576977687419E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 63 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.8105422129937097E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 64 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.3016569740170780E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 65 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.0846737931209418E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 66 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.1030223663085508E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 67 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.3112024233616921E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 68 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6724211732442882E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 69 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1570967234652016E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 70 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7412216113399381E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 71 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4056844577226002E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 72 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1348233464048008E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 73 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.1638918675585046E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 74 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.3998918104223321E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 75 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.9749205583159437E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 76 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.8257398077566904E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 77 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.8987146844249310E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 78 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.1509794773398880E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 79 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5465074493524753E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 80 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0575208203865714E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 81 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6626144905274032E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 82 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3443024471371245E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 83 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0871969990944308E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 84 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.7865270614884139E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 85 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.1010974878049637E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 86 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.7389648588923592E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 87 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.6419534882602420E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 88 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.7562175592142921E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 89 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.0372371284670407E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 90 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.4591439995447217E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 91 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9827472996780671E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 92 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6064927166326015E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 93 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3059553438665716E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 94 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0523804050421859E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 95 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.5276230521458274E-013 SCF Tol = 9.9999999999999998E-013 - Time for GETMDF-QNEUTRAL QCONSISTENCY 142.00000000000000 - Doing XBO ... - RESIDUE= 3.8005815116873233E-004 - Getting forces ... - Time for GETMDF-GETFORCE 16.000000000000000 - Time getdeltaq 0.0000000000000000 - Time for GETMDF 176.00000000000000 - Time for GETMDF = 176.00000000000000 - Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.005048920306102 2.0935268126760067 18.062222038862252 5.5709977791022096 - Writing trajectory into trajectory.xyz ... - HOMO= -5.8578873450050475 LUMO= -4.0018256631440954 - EGAP= 1.8560616818609521 - Lattice vectors: - a= 10.799995700427090 0.0000000000000000 0.0000000000000000 - b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 - c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 - - Inside MDON= 1 and RELAXME= 0 ... - LIBCALLS 2 - KON = 0 ... - Time get H 13.000000000000000 - XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... - Doing XBO ... - Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 - Doing QCONSISTENCY ... - SCF ITER = 1 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.2354266265797200E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 2 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.3405462810540687E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 3 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1593385865170678E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 4 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4169822202652060E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 5 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.4572542919246771E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 6 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.4292955084366277E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 7 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.4559609230998554E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 8 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.1489679231122558E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 9 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2677255553027464E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 10 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6621470221589441E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 11 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2378126028145253E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 12 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.3470694668473797E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 13 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.1420826205814691E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 14 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.5110026863980366E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 15 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.2864668555742114E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 16 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.3553730673041571E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 17 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6398126919069398E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 18 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0850622499013483E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 19 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6519403979620151E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 20 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3118814429891046E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 21 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0437127472950891E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 22 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.3151132903580560E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 23 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.6315202884581481E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 24 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.2930499754300087E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 25 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.2272985543156949E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 26 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.3776910515204150E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 27 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6997799731365291E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 28 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1584966094501112E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 29 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7260801552509974E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 30 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3804986547238940E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 31 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1042323504462104E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 32 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.8332865599838328E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 33 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.0666313689571325E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 34 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.6535855996742157E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 35 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.5232618228752131E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 36 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.6190273378089444E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 37 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8956188358186807E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 38 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.3168514662330608E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 39 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8537901946835689E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 40 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4832944450482444E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 41 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1868548233096021E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 42 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.4966544628150018E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 43 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.5988152437034273E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 44 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.0802738843790394E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 45 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.8652144757355131E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 46 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.8929816037480691E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 47 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.1150418688952186E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 48 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.4925664199315634E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 49 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9944845552899437E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 50 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5959376709062667E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 51 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2770324131494704E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 52 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0218557111585369E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 53 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.1766842185970745E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 54 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.5428460427341406E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 55 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.2354922619457511E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 56 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.1893655211566738E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 57 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.3522802311836131E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 58 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6824724663754296E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 59 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1464927613124019E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 60 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7176182698364073E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 61 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3744312354901922E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 62 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0998120192340366E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 63 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.8007934273548472E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 64 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.0424044373851302E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 65 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.6354143573855708E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 66 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.5094483702712296E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 67 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.6085534560470478E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 68 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.9045665872473592E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 69 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.3448964991956700E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 70 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8932266865334668E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 71 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5286127919011960E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 72 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2342682431665253E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 73 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.9666053188229853E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 74 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.0485174080990873E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 75 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.4998117998982252E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 76 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.2506776704319691E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 77 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.2399528332737191E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 78 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.4244385105353103E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 79 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.7668534130498301E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 80 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2354118556222602E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 81 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8055001937966608E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 82 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4592549391068133E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 83 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1793566123685650E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 84 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.5305985325921938E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 85 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.7040596124788863E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 86 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.2210236961846022E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 87 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.0289772346445716E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 88 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.0616399132886727E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 89 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.2857050413781508E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 90 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6596502777920250E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 91 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1501689317915407E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 92 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7308376953906190E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 93 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4063195052926858E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 94 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1362022434013852E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 95 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.1693319603791679E-013 SCF Tol = 9.9999999999999998E-013 - Time for GETMDF-QNEUTRAL QCONSISTENCY 131.00000000000000 - Getting forces ... - Time for GETMDF-GETFORCE 16.000000000000000 - Time getdeltaq 0.0000000000000000 - Time for GETMDF 160.00000000000000 - Time for GETMDF = 160.00000000000000 - Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.032690592773982 2.1046338692736910 18.052915274706507 5.5703897640696782 - Writing trajectory into trajectory.xyz ... - HOMO= -5.8560004927566895 LUMO= -4.0001322257540428 - EGAP= 1.8558682670026467 - Lattice vectors: - a= 10.799995700427090 0.0000000000000000 0.0000000000000000 - b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 - c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 - - Inside MDON= 1 and RELAXME= 0 ... - LIBCALLS 3 - KON = 0 ... - Time get H 13.000000000000000 - XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... - Doing XBO ... - Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 - Doing QCONSISTENCY ... - SCF ITER = 1 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0101272192330146E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 2 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.4685324517925746E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 3 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.1985585638035783E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 4 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.7679393803179408E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 5 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8567781548657347E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 6 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2690948087989984E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 7 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.8443040460295386E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 8 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.2842267395946116E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 9 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.5490749567389521E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 10 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.3502136362728585E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 11 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5055701399567809E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 12 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8990421547360192E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 13 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4556326212944448E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 14 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1261646950599946E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 15 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.7784275739632989E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 16 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.8838942954618787E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 17 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.4237691996306125E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 18 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.2891040054504614E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 19 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.4014882348776254E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 20 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.7034791358904187E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 21 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1523147536228748E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 22 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7157125040467847E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 23 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3690087716344834E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 24 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0931733372077090E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 25 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.7340393566393004E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 26 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.9811245755335705E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 27 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.5818071258428859E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 28 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.4640536902562644E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 29 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.5707823269337524E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 30 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8566515408723347E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 31 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2855798200716038E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 32 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8288146368394820E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 33 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4634194396290212E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 34 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1710825831290350E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 35 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.3717587446029427E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 36 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.5000822641335674E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 37 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.0023270953557528E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 38 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.8037459721150810E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 39 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.8445515437857125E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 40 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.0769152137288813E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 41 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.4625709715841992E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 42 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9709009069224237E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 43 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5774047579242279E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 44 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2624773826352964E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 45 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0104292225143752E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 46 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.0870456109494171E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 47 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.4725489190564645E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 48 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.1803889400403591E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 49 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.1462057343011338E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 50 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.3184917258566315E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 51 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6560239119177709E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 52 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1258119042855128E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 53 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7014486264343986E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 54 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3618042693508414E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 55 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0899625424443116E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 56 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.7238873902606429E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 57 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.9824901416382090E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 58 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.5887185990144417E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 59 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.4731631732020105E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 60 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.5803104925236084E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 61 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8656710338026414E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 62 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2936939014783775E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 63 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8358783382410593E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 64 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4694474526066870E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 65 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1761660534403973E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 66 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.4142293960430834E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 67 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.5352324380162372E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 68 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.0314442329456597E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 69 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.8277581932154590E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 70 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.8642200550498274E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 71 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.0930435990228489E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 72 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.4971325007783207E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 73 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0164547809287114E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 74 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6283152604046336E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 75 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3149870081718973E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 76 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0620626600399419E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 77 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.5778273373193770E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 78 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.9287575676924007E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 79 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.5972448897989580E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 80 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.5214831878581663E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 81 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.6522784796488850E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 82 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.9510616172956361E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 83 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.3838375717843974E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 84 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9266033213227729E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 85 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5569878719645658E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 86 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2580825270447349E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 87 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0168310637936884E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 88 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.2183149174852588E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 89 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.6394667541658237E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 90 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.3695936585995696E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 91 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.3461900745001003E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 92 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.5116354268893701E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 93 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8351765379852623E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 94 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2929436127583358E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 95 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8532952950067738E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 96 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5030199307375369E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 97 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2111422975635833E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 98 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.7744035087998782E-013 SCF Tol = 9.9999999999999998E-013 - Time for GETMDF-QNEUTRAL QCONSISTENCY 135.00000000000000 - Getting forces ... - Time for GETMDF-GETFORCE 16.000000000000000 - Time getdeltaq 0.0000000000000000 - Time for GETMDF 164.00000000000000 - Time for GETMDF = 164.00000000000000 - Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.064518404473738 2.1175174146051221 18.042229576574641 5.5696743037874175 - Writing trajectory into trajectory.xyz ... - HOMO= -5.8538274394796037 LUMO= -3.9981883568235874 - EGAP= 1.8556390826560163 - Lattice vectors: - a= 10.799995700427090 0.0000000000000000 0.0000000000000000 - b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 - c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 - - Inside MDON= 1 and RELAXME= 0 ... - LIBCALLS 4 - KON = 0 ... - Time get H 13.000000000000000 - XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... - Doing XBO ... - Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 - Doing QCONSISTENCY ... - SCF ITER = 1 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4205850064413328E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 2 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.1311928160184852E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 3 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.9522408197791865E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 4 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.9428529829172998E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 5 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6586674600170834E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 6 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8270936755555578E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 7 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2803393166451738E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 8 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.1464709270550060E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 9 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.6547561242424891E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 10 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.9237470867069533E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 11 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.6975529295601994E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 12 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8124484311309317E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 13 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1622590544367881E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 14 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6770542346056239E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 15 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3099688839779411E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 16 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0290018460912265E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 17 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.1187193573528660E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 18 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.4276057006873444E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 19 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.1022495743513474E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 20 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.0584271249644033E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 21 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.2331752457759322E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 22 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5787858653147921E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 23 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0586960165491774E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 24 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6446197725450418E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 25 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3145074711173876E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 26 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0510662877161181E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 27 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.4066917389602480E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 28 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.7253777156217609E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 29 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.3812236093797594E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 30 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.3062603833909918E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 31 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.4463623168612401E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 32 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.7583719566237619E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 33 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2078438264294675E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 34 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7672654502032259E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 35 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4146495117550728E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 36 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1324169502113790E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 37 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.0650859707608333E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 38 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.2567770703635404E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 39 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.8092575794255197E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 40 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.6505196671375870E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 41 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.7229368454738676E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 42 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.9803867951372354E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 43 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.3859539366455351E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 44 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9100892689749571E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 45 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5291399901862235E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 46 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2241726876638381E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 47 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.8003131832058443E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 48 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.8458306740358807E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 49 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.2811583712019115E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 50 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.0285432262597851E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 51 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.0257448485903069E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 52 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.2229406254913329E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 53 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5802394221230429E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 54 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0657101584831139E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 55 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6537912816971811E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 56 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3240182950013946E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 57 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0600070821098484E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 58 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.4864497651437887E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 59 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.7943068948750351E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 60 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.4395832282949641E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 61 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.3550114625645620E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 62 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.4866889375706478E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 63 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.7915214584339765E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 64 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2349617712080772E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 65 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7893846404604119E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 66 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4326386743590547E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 67 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1470187022410983E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 68 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.1834984061733849E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 69 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.3528605426531612E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 70 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.8870130992261238E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 71 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.7134274261395603E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 72 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.7737946101401576E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 73 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.0216629198775991E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 74 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.4193047565290726E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 75 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9430212994109297E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 76 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5693091270918558E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 77 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2674128413436847E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 78 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0237422021219800E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 79 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.2698292658278660E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 80 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.6810112997472970E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 81 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.3967941227028859E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 82 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.3602788046825935E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 83 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.5235592221738443E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 84 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8469782087370277E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 85 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.3006041516282494E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 86 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8598900197730472E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 87 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5025758415276869E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 88 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2151724071429726E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 89 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.8202557197168971E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 90 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.9338757785762937E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 91 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.4155347700989296E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 92 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.1888493501905941E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 93 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.1985304122249545E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 94 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.3988367675874542E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 95 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.7440272276635369E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 96 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2177815139912127E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 97 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7906787164179150E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 98 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4507284262776921E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 99 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1702860902573775E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 100 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.5368157815300947E-013 SCF Tol = 9.9999999999999998E-013 - Time for GETMDF-QNEUTRAL QCONSISTENCY 138.00000000000000 - Getting forces ... - Time for GETMDF-GETFORCE 17.000000000000000 - Time getdeltaq 0.0000000000000000 - Time for GETMDF 168.00000000000000 - Time for GETMDF = 168.00000000000000 - Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.100522140146253 2.1321825101923064 18.030171510908211 5.5688493352269139 - Writing trajectory into trajectory.xyz ... - HOMO= -5.8513680577887568 LUMO= -3.9959938633429508 - EGAP= 1.8553741944458060 - Lattice vectors: - a= 10.799995700427090 0.0000000000000000 0.0000000000000000 - b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 - c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 - - Inside MDON= 1 and RELAXME= 0 ... - LIBCALLS 5 - KON = 0 ... - Time get H 13.000000000000000 - XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... - Doing XBO ... - Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 - Doing QCONSISTENCY ... - SCF ITER = 1 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7201774728291541E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 2 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1101899992363107E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 3 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.2703223110561765E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 4 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.8406611876397054E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 5 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.2820673766214004E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 6 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2684494787374998E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 7 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5987696272783403E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 8 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1484845127147647E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 9 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.3995327286423560E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 10 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.2438808122222689E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 11 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.7082868433423464E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 12 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.5939286842912033E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 13 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.7713223346026439E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 14 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1547756222095593E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 15 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6865596832604801E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 16 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3270371827589500E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 17 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0484548120470727E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 18 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.3100026911475666E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 19 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.6026695836551852E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 20 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.2560035373794278E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 21 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.1900168479269695E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 22 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.3438791184225991E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 23 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6708253866525311E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 24 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1345831122454584E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 25 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7068160400368626E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 26 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3652617055992522E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 27 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0923514510707832E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 28 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.7417271239509375E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 29 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.9967871603182630E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 30 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.6008018973763285E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 31 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.4837308681433541E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 32 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.5896934407197989E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 33 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8740660038550914E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 34 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.3011899352720633E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 35 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8425558725443381E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 36 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4753615129592390E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 37 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1813638782776081E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 38 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.4596439259575504E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 39 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.5747898931055602E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 40 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.0655508127283042E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 41 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.8570563659922072E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 42 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.8893663711903059E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 43 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.1144906786906290E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 44 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.4940060749933934E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 45 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9971474141122769E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 46 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5992810054044071E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 47 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2806824312150411E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 48 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0255576565754154E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 49 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.2125991118786601E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 50 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.5766271095668571E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 51 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.2665688476949413E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 52 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.2174925773963423E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 53 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.3774042895728940E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 54 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.7046664685670407E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 55 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1659401827633928E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 56 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7345285874270644E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 57 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3890539385386091E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 58 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1123944654300999E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 59 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.9084097876224178E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 60 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.1341785812251146E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 61 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.7133546782495159E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 62 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.5755170763328579E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 63 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.6642944234444030E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 64 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.9345772478706067E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 65 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.3501904866662926E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 66 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8821799674384465E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 67 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5073799985998448E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 68 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2072183253053481E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 69 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.6684060757468160E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 70 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.7432504852481543E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 71 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.2015370616563814E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 72 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.9667336909919868E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 73 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.9779135541095911E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 74 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.1858737870038567E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 75 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5516544432946375E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 76 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0436474734708554E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 77 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6367773802983265E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 78 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3109224816787446E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 79 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0550793572150496E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 80 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.5238371916318556E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 81 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.8865246838356597E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 82 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.5630722251009956E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 83 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.4956038891541539E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 84 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.6332048480858248E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 85 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.9357849484767939E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 86 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.3728907727615933E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 87 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9178991728097117E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 88 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5502266137445986E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 89 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2529866033617054E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 90 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0126122163001128E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 91 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.1898932080548548E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 92 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.6204819404447335E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 93 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.3541615585572799E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 94 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.3288705953159479E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 95 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.4996450182234184E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 96 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8318458689113868E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 97 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2879476091475226E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 98 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8529622280993863E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 99 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5036860645523120E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 100 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2135847882177586E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 101 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.7799546239230040E-013 SCF Tol = 9.9999999999999998E-013 - Time for GETMDF-QNEUTRAL QCONSISTENCY 140.00000000000000 - Getting forces ... - Time for GETMDF-GETFORCE 16.000000000000000 - Time getdeltaq 0.0000000000000000 - Time for GETMDF 169.00000000000000 - Time for GETMDF = 169.00000000000000 - Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.140689981285114 2.1486346827288996 18.016748565196199 5.5679125467245383 - Writing trajectory into trajectory.xyz ... - HOMO= -5.8486222229616214 LUMO= -3.9935485430286315 - EGAP= 1.8550736799329899 - Lattice vectors: - a= 10.799995700427090 0.0000000000000000 0.0000000000000000 - b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 - c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 - - Inside MDON= 1 and RELAXME= 0 ... - LIBCALLS 6 - KON = 0 ... - Time get H 13.000000000000000 - XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... - Doing XBO ... - Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 - Doing QCONSISTENCY ... - SCF ITER = 1 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8824744042301944E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 2 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2205422699403057E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 3 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.0347495153409998E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 4 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.3804050979397999E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 5 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.6704052233582640E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 6 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5528729214123747E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 7 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8104964446925553E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 8 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3083702062053337E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 9 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.6218192322439222E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 10 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.1879117334083809E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 11 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.4435385226847544E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 12 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.1704373993467492E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 13 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.2257732329354916E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 14 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5145053464248335E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 15 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9722314394421403E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 16 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5544613259810269E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 17 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2298518985409679E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 18 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.7589456344193692E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 19 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.7613066297832489E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 20 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.1832648429627213E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 21 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.9325683758150163E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 22 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.9387919029465479E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 23 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.1476198355973040E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 24 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5168104502704125E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 25 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0132917057491539E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 26 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6110336032104655E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 27 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2894639597860191E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 28 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0322719518951473E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 29 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.2649354362640537E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 30 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.6180533133675112E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 31 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.2997488038108997E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 32 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.2443004928394146E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 33 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.3991981949199612E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 34 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.7224610774645441E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 35 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1805106538153041E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 36 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7464795423194346E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 37 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3988644689266749E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 38 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1204519061447371E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 39 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.9746023856918100E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 40 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.1885434760332600E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 41 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.7579745926794601E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 42 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.6121280883326676E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 43 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.6943284498214268E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 44 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.9591842887199959E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 45 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.3703405727104609E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 46 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8986795868869422E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 47 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5208792736309817E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 48 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2182599928856064E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 49 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.7585969749403034E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 50 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.8169423600726873E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 51 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.2616497320533426E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 52 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.0158299735869605E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 53 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.0179004789919759E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 54 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.2185319298605464E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 55 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5782136203744699E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 56 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0652970444956509E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 57 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6544298153675641E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 58 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3253085295872324E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 59 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0616666878959791E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 60 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.5047497933032901E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 61 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.8130001640298588E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 62 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.4577991015491989E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 63 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.3721959386289200E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 64 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.5025424782730852E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 65 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8058901868632802E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 66 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2478188199670512E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 67 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8007648705520296E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 68 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4426246863763481E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 69 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1557204082635053E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 70 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.2588381406244480E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 71 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.4175154907152319E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 72 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.9424021259246729E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 73 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.7608805786580888E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 74 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.8142755620640401E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 75 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.0557223418270496E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 76 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.4481550120469819E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 77 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9613000112883583E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 78 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5714873846661703E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 79 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2590750664287498E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 80 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0086353974259055E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 81 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.0820017345217821E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 82 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.4757532669545981E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 83 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.2034709874249074E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 84 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.2045145143276841E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 85 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.3979707936282466E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 86 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.7466029450806673E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 87 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2199908578102168E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 88 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7947532349182893E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 89 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4506396084357220E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 90 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1724066162344116E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 91 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.4716456899845980E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 92 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.6552097993953794E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 93 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.1951554997108360E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 94 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.0069948187569935E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 95 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.0549785751409217E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 96 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.2820413053968878E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 97 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6489921367556235E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 98 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1408430583846894E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 99 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7345014313718821E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 100 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4017675908917226E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 101 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1283196599265466E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 102 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.1737728524776685E-013 SCF Tol = 9.9999999999999998E-013 - Time for GETMDF-QNEUTRAL QCONSISTENCY 142.00000000000000 - Getting forces ... - Time for GETMDF-GETFORCE 16.000000000000000 - Time getdeltaq 0.0000000000000000 - Time for GETMDF 171.00000000000000 - Time for GETMDF = 171.00000000000000 - Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.185008458301187 2.1668798968981102 18.001969159635813 5.5668613809083443 - Writing trajectory into trajectory.xyz ... - HOMO= -5.8455898162715929 LUMO= -3.9908521874271989 - EGAP= 1.8547376288443940 - Lattice vectors: - a= 10.799995700427090 0.0000000000000000 0.0000000000000000 - b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 - c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 - - Inside MDON= 1 and RELAXME= 0 ... - LIBCALLS 7 - KON = 0 ... - Time get H 12.000000000000000 - XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... - Doing XBO ... - Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 - Doing QCONSISTENCY ... - SCF ITER = 1 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8939869375197871E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 2 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2348265129210834E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 3 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.1796093418031735E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 4 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.5147970583337980E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 5 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.7891682211974587E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 6 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6547652568864599E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 7 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8962536690965148E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 8 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3796179705063416E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 9 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0208445622330586E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 10 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.6678458410861516E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 11 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.8343887245504433E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 12 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.4876803315063718E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 13 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.4826428578638158E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 14 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.7221163107382651E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 15 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1398051344090341E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 16 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6895834577823621E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 17 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3387249255147893E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 18 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0635678166703855E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 19 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.4670165469535874E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 20 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.7511254836061241E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 21 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.3893901860613269E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 22 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.3062148503247855E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 23 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.4430935748730462E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 24 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.7543953978304003E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 25 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2043110139424726E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 26 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7646021533757050E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 27 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4129166143739269E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 28 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1315096641872913E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 29 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.0626272639671157E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 30 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.2592315196740032E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 31 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.8151080306600988E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 32 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.6585204960258864E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 33 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.7321208450347143E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 34 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.9900377669367373E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 35 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.3955643566608842E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 36 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9193179097154456E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 37 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5377729667420681E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 38 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2320902724738403E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 39 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.8718138108466746E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 40 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.9096061411654262E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 41 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.3374684855510566E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 42 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.0778455484845608E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 43 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.0686062074968277E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 44 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.2599748522876837E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 45 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6120719032185491E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 46 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0929473243391783E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 47 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6770024369172631E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 48 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3437281798367451E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 49 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0766917579729807E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 50 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.6272765376094185E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 51 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.9128704316412382E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 52 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.5391814468563894E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 53 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.4384895758753373E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 54 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.5565359102207594E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 55 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8498496895679182E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 56 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2835967117273981E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 57 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8298659920645832E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 58 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4662975500456810E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 59 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1749725414844647E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 60 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.4153298491050919E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 61 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.5447881275891859E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 62 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.0459073303320565E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 63 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.8448260958622313E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 64 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.8823777526175718E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 65 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.1111551113127689E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 66 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.4931539055472740E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 67 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9979142784620763E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 68 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6010641701313943E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 69 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2830501106009251E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 70 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0282243945169967E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 71 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.2401374612572909E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 72 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.6035266144126581E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 73 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.2920290372071577E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 74 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.2410697176364920E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 75 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.3988811765084392E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 76 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.7239543953783141E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 77 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1830670604572333E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 78 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7496226689672767E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 79 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4022250027778682E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 80 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1236944708059582E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 81 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.0061069712987774E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 82 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.2183148347448878E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 83 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.7859939062154808E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 84 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.6365800088210563E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 85 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.7167824373796066E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 86 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.9788616018322500E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 87 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.3876012278378766E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 88 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9181212174146367E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 89 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5507817252569112E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 90 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2534195903413092E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 91 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0125900118396203E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 92 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.1905593418696299E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 93 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.6238126095186090E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 94 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.3547166700695925E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 95 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.3337555766242986E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 96 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.5016434196677437E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 97 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8309576904916867E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 98 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2932766796657233E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 99 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8535173396116988E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 100 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5006884623858241E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 101 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2186918141310343E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 102 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.8543395665728895E-013 SCF Tol = 9.9999999999999998E-013 - Time for GETMDF-QNEUTRAL QCONSISTENCY 148.00000000000000 - Getting forces ... - Time for GETMDF-GETFORCE 16.000000000000000 - Time getdeltaq 0.0000000000000000 - Time for GETMDF 176.00000000000000 - Time for GETMDF = 176.00000000000000 - Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.233462397626681 2.1869245251667304 17.985842659813542 5.5656930380440146 - Writing trajectory into trajectory.xyz ... - HOMO= -5.8422707287066258 LUMO= -3.9879045853794040 - EGAP= 1.8543661433272218 - Lattice vectors: - a= 10.799995700427090 0.0000000000000000 0.0000000000000000 - b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 - c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 - - Inside MDON= 1 and RELAXME= 0 ... - LIBCALLS 8 - KON = 0 ... - Time get H 13.000000000000000 - XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... - Doing XBO ... - Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 - Doing QCONSISTENCY ... - SCF ITER = 1 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7538191296780914E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 2 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1517290873994668E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 3 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.6908405806839220E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 4 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.2304625537944460E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 5 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.6263749074008089E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 6 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5637603441257539E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 7 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8472664530098104E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 8 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3549058906421330E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 9 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0098909173874571E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 10 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.6340257908880105E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 11 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.8402760762499284E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 12 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.5126394746275444E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 13 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.5151206122230327E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 14 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.7558781598369109E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 15 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1716919774483756E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 16 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7181815887967744E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 17 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3635832091085653E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 18 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0847416984405278E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 19 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.6449153380074861E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 20 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.8991703319420949E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 21 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.5117550745054089E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 22 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.4068571882105445E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 23 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.5255712605319900E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 24 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8218063525820014E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 25 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2592974316504311E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 26 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8093862761414670E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 27 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4493493905254340E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 28 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1611221494289836E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 29 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.3031503753948641E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 30 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.4544862096459497E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 31 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.9735448156850168E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 32 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.7870360599944206E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 33 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.8363351795300815E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 34 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.0745250134689428E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 35 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.4640441385059830E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 36 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9748127717544861E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 37 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5827376165233886E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 38 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2685174148874268E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 39 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0166880095585640E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 40 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.1485850400575544E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 41 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.5309983576788966E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 42 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 1.0000000000000000 - SCF error (MAXDQ) = 5.2345524004238086E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 43 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.1954831053736541E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 44 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.3626895801219803E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 45 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6952178022732198E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 46 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1602462552117174E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 47 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7314698430581643E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 48 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3878065008299245E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 49 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1123597776219185E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 50 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.9158760596674824E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 51 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.1463646111880053E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 52 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.7280773013701491E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 53 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.5912943003045825E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 54 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.6801364844407658E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 55 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.9498199216604348E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 56 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.3644470159567277E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 57 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8952510227876473E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 58 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5191709445971924E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 59 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2177236996535612E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 60 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.7610155513905283E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 61 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.8242570200615091E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 62 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.2718379378878808E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 63 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.0274722163123897E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 64 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.0300225379041876E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 65 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.2304912078728876E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 66 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5896007560533008E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 67 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0758832430800567E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 68 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6640679945112424E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 69 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3339660487332594E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 70 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0693577134901489E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 71 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.5725759824129000E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 72 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.8720407142564000E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 73 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.5091398110107548E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 74 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.4164871759733160E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 75 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.5405611775729540E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 76 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8383806416343305E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 77 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2754309547678986E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 78 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8242318766681365E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 79 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4625256561373590E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 80 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1724976545224308E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 81 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.3993257621605153E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 82 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.5357275974852200E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 83 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.0419669267730569E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 84 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.8437920341370955E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 85 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.8842262739535727E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 86 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.1137759037846990E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 87 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.4967583556190220E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 88 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0020873847670373E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 89 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6043610884253212E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 90 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2871037569084365E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 91 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0328626842692756E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 92 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.2773787823953171E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 93 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.6298078138515848E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 94 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.3232973584727006E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 95 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.2906789232688425E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 96 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.4712233087930144E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 97 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8074209623696333E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 98 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2762902673889585E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 99 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8338663920758336E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 100 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4847012508312218E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 101 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2009282457370318E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 102 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.7211128036178707E-013 SCF Tol = 9.9999999999999998E-013 - Time for GETMDF-QNEUTRAL QCONSISTENCY 142.00000000000000 - Getting forces ... - Time for GETMDF-GETFORCE 16.000000000000000 - Time getdeltaq 0.0000000000000000 - Time for GETMDF 171.00000000000000 - Time for GETMDF = 171.00000000000000 - Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.286034863894670 2.2087753139930353 17.968379390330966 5.5644044798292827 - Writing trajectory into trajectory.xyz ... - HOMO= -5.8386648650799913 LUMO= -3.9847055268491474 - EGAP= 1.8539593382308439 - Lattice vectors: - a= 10.799995700427090 0.0000000000000000 0.0000000000000000 - b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 - c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 - - Inside MDON= 1 and RELAXME= 0 ... - LIBCALLS 9 - KON = 0 ... - Time get H 12.000000000000000 - XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... - Doing XBO ... - Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 - Doing QCONSISTENCY ... - SCF ITER = 1 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4741268363969606E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 2 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.7833792210610948E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 3 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.6091395307876777E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 4 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.5502478017422909E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 5 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.1944090647053613E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 6 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2861843014021499E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 7 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6664151039131880E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 8 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2352061928491143E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 9 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.2928165855843403E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 10 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.0810968413548281E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 11 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.4537861556847034E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 12 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.2374217326690555E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 13 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.3156498551911717E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 14 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6089489572456159E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 15 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0618999523280834E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 16 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6351190091468126E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 17 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3000861627188165E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 18 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0357848881770160E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 19 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.2648394754913923E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 20 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.6024736231851122E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 21 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.2791441849331378E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 22 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.2238761513546663E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 23 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.3812576439640196E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 24 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.7077630366800776E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 25 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1690391606599135E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 26 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7378710955640031E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 27 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3926368015892976E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 28 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1161197842612935E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 29 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.9458835474953702E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 30 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.1707624105243895E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 31 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.7481717941065824E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 32 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.6079842581647767E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 33 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.6940690584241764E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 34 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 1.0000000000000000 - SCF error (MAXDQ) = 2.9614800216570814E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 35 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.3742156307626772E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 36 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9034323741617953E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 37 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5260174397457860E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 38 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2234478314887554E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 39 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.8087737709917633E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 40 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.8640607537039386E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 41 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.3049493781441868E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 42 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.0549719454728859E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 43 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.0528279487972441E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 44 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.2493749024808949E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 45 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6052156476552568E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 46 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0887656337897909E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 47 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6747035691544454E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 48 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3427291478684822E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 49 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0765671487611428E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 50 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.6316979341916067E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 51 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.9207585440267394E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 52 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.5489854933199467E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 53 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.4491379913580431E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 54 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.5673096032695639E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 55 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8602776147579334E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 56 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2933924093138103E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 57 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8388705447236475E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 58 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4744384824183498E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 59 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1822364864855217E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 60 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.4795171712291904E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 61 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.6009920579878099E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 62 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.0947713542702786E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 63 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.8870483215779359E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 64 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 1.0000000000000000 - SCF error (MAXDQ) = 3.9186864864149129E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 65 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.1422282553705827E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 66 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5196269515248559E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 67 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0204080630747967E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 68 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6201116004310734E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 69 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2991292486219663E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 70 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0417651186145349E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 71 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.3536733086475579E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 72 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.6988481428609248E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 73 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.3718740566921497E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 74 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.3078096645388086E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 75 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.4545744043157356E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 76 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.7702129479223458E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 77 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2215340678144457E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 78 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7815393604792007E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 79 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4287349081598677E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 80 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1457435000750138E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 81 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.1881613428768105E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 82 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.3694161883963716E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 83 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.9104499072759609E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 84 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.7397197278087333E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 85 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.8003600266733883E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 86 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.0483171542527998E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 87 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 1.0000000000000000 - SCF error (MAXDQ) = 2.4445334645406547E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 88 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9613644042237866E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 89 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5735857061827119E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 90 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2606138355408802E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 91 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0109912906841600E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 92 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.1177287114542196E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 93 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.5130123516610183E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 94 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.2193804833677859E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 95 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.1902037395402658E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 96 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.3502089991088724E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 97 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6960655929997301E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 98 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1571633368466792E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 99 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7303936061807690E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 100 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3944401189291966E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 101 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1204370764517080E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 102 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.9839247152667667E-013 SCF Tol = 9.9999999999999998E-013 - Time for GETMDF-QNEUTRAL QCONSISTENCY 141.00000000000000 - Getting forces ... - Time for GETMDF-GETFORCE 16.000000000000000 - Time getdeltaq 0.0000000000000000 - Time for GETMDF 169.00000000000000 - Time for GETMDF = 169.00000000000000 - Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.342707097538767 2.2324393466062808 17.949590649200296 5.5629924336733385 - Writing trajectory into trajectory.xyz ... - HOMO= -5.8347721485502806 LUMO= -3.9812548071252101 - EGAP= 1.8535173414250705 - Lattice vectors: - a= 10.799995700427090 0.0000000000000000 0.0000000000000000 - b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 - c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 - - Inside MDON= 1 and RELAXME= 0 ... - LIBCALLS 10 - KON = 0 ... - Time get H 12.000000000000000 - XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... - Doing XBO ... - Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 - Doing QCONSISTENCY ... - SCF ITER = 1 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0790271097165238E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 2 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.2950453553326522E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 3 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.0263012033358034E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 4 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.5311780064590792E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 5 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5289273241348997E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 6 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8445121560959343E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 7 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3680027722346999E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 8 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0297237432597139E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 9 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.8501603059732972E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 10 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.0487062280212278E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 11 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.7015116120574518E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 12 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.6801381741513595E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 13 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8967545554481333E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 14 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2901172432643335E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 15 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8166812873565696E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 16 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4448988313797706E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 17 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1515122609795370E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 18 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.1910613253309847E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 19 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.3446190348880336E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 20 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.8743116249759808E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 21 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.7014871378037171E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 22 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.7647217734804173E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 23 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.0157535469310659E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 24 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.4164801556869620E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 25 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9367080037246964E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 26 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5524417000145618E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 27 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2445695376950283E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 28 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.9784385645396156E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 29 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.0008421114996509E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 30 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.4155091148432319E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 31 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.1445022837270926E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 32 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.1254214346864160E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 33 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.3082853181376493E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 34 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6530475754071858E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 35 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1276143631343558E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 36 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7062606623152732E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 37 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3683637811734428E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 38 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0973896467092459E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 39 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.8008131537975487E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 40 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.0580884470317073E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 41 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.6604836196072483E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 42 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.5396460923718962E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 43 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.6407628445367379E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 44 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.9198776840821949E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 45 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.3417406613823744E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 46 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8780833088705151E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 47 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5062351921280026E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 48 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2080159805805124E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 49 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.6884543721031946E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 50 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.7703106171611580E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 51 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.2319541749289442E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 52 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.9981837335622004E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 53 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.0086894470547918E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 54 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.2151020734616509E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 55 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5786308865960450E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 56 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0681693246871191E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 57 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6587663465017499E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 58 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3304146673220885E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 59 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0670657024647312E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 60 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.5584925813009249E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 61 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.8644465667233590E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 62 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.5057627346144500E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 63 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.4160273215965162E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 64 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 1.0000000000000000 - SCF error (MAXDQ) = 3.5419966959437943E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 65 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8409810060026075E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 66 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2787107756272462E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 67 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8277455104964702E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 68 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4660377356534582E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 69 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1759120344123630E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 70 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.4320840027251052E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 71 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.5655082198977652E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 72 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.0685279024141892E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 73 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.8677128994256691E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 74 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.9045300326279175E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 75 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 1.0000000000000000 - SCF error (MAXDQ) = 3.1319435933596651E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 76 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5122792735032817E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 77 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0152213231483529E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 78 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6165735416961979E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 79 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2967182883016903E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 80 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0401945971239002E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 81 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.3442364129382440E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 82 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.6942229537403364E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 83 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.3695492496785846E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 84 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.3070436106518173E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 85 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.4548586214100396E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 86 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.7725599593964034E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 87 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2229773577464584E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 88 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7834622667578515E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 89 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4321210883849744E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 90 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1479706074624119E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 91 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.2130747475493990E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 92 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.3865358274360915E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 93 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.9310334421525113E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 94 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.7544190806547704E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 95 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.8211656061548638E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 96 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.0635494141506570E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 97 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.4609203563841220E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 98 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9693136010801027E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 99 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5742962489184720E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 100 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2618794897889529E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 101 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0149658891123181E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 102 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.1135098639606440E-013 SCF Tol = 9.9999999999999998E-013 - Time for GETMDF-QNEUTRAL QCONSISTENCY 140.00000000000000 - Getting forces ... - Time for GETMDF-GETFORCE 15.000000000000000 - Time getdeltaq 0.0000000000000000 - Time for GETMDF 167.00000000000000 - Time for GETMDF = 167.00000000000000 - Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.403458447068978 2.2579240023078606 17.929488723261116 5.5614533974188864 - Writing trajectory into trajectory.xyz ... - HOMO= -5.8305925254899469 LUMO= -3.9775522313753617 - EGAP= 1.8530402941145852 - Lattice vectors: - a= 10.799995700427090 0.0000000000000000 0.0000000000000000 - b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 - c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 - - Inside MDON= 1 and RELAXME= 0 ... - LIBCALLS 11 - KON = 0 ... - Time get H 13.000000000000000 - XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... - Doing XBO ... - Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 - Doing QCONSISTENCY ... - SCF ITER = 1 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.0244023134472524E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 2 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.2650637906618272E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 3 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.0769206863119347E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 4 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2592941704819847E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 5 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6856318884768129E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 6 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2753381066807901E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 7 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.7646914333582302E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 8 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.5507362349624962E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 9 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.8860079308153956E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 10 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.6180372826865046E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 11 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.6417651271625218E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 12 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8833781997184005E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 13 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2900105638723467E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 14 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8231017981817921E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 15 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4540518993211293E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 16 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1613320634484836E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 17 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.2852876740101564E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 18 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.4299417841539039E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 19 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.9489658529088274E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 20 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.7653933324065534E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 21 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.8186337832035733E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 22 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.0607786924985447E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 23 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.4538175665833606E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 24 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9675134181884602E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 25 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5777643225023397E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 26 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2653289147568358E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 27 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0148281065269771E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 28 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.1395883915202916E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 29 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.5287218486975718E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 30 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.2367978187195519E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 31 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.2006112885850655E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 32 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.3695048713422437E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 33 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.7028690137154143E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 34 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1681436230824858E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 35 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7392193853993376E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 36 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3951577650939129E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 37 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1191658311204833E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 38 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.9777479739261423E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 39 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.2018151420216725E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 40 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.7772075101603093E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 41 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.6344188731062275E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 42 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.7176955824946845E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 43 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.9823155101027510E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 44 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.3924039793676855E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 45 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9191838118715054E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 46 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5395712726906652E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 47 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2350490985468809E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 48 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.9076297610523056E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 49 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.9479762105094665E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 50 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.3759446389255459E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 51 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.1148591140304234E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 52 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.1032151454345467E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 53 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.2916683601058594E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 54 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6406378861310031E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 55 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1183764520316117E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 56 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6994126772473805E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 57 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3633150164338304E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 58 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0936910488368312E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 59 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.7739373544337695E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 60 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.0387513595449036E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 61 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.6467579501173759E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 62 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.5300476703147297E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 63 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.6341991638266791E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 64 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.9155160508054223E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 65 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.3389801206974425E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 66 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8764410025795542E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 67 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5053793767094703E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 68 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2077097100160472E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 69 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.6889896106233664E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 70 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.7730555325672412E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 71 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.2360228092472880E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 72 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.0030468656814264E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 73 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.0138137258338702E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 74 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.2201397104358875E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 75 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5834689942882960E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 76 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0727619620686255E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 77 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6629786436794802E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 78 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3341328042315581E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 79 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0703415931345717E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 80 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.5884632738952860E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 81 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.8896666149953489E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 82 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.5281335065160420E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 83 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.4345194183392778E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 84 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.5586644742124918E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 85 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8553825970334401E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 86 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2919000031151882E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 87 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8375745369780816E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 88 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4743539722417154E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 89 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1830314505800743E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 90 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.4872998346318127E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 91 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.6194606180024493E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 92 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.0997873418955351E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 93 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.8987480738560407E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 94 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.9390712913700554E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 95 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.1552538359846949E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 96 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5321966745650570E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 97 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0317081350640365E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 98 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6344703368531555E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 99 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3049561431444090E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 100 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0540457395791236E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 101 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.3888451740676828E-013 SCF Tol = 9.9999999999999998E-013 - Time for GETMDF-QNEUTRAL QCONSISTENCY 140.00000000000000 - Getting forces ... - Time for GETMDF-GETFORCE 16.000000000000000 - Time getdeltaq 0.0000000000000000 - Time for GETMDF 169.00000000000000 - Time for GETMDF = 169.00000000000000 - Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.468266296797687 2.2852369122191525 17.908086904279639 5.5597836445870916 - Writing trajectory into trajectory.xyz ... - HOMO= -5.8261259707631750 LUMO= -3.9735976195725402 - EGAP= 1.8525283511906347 - Lattice vectors: - a= 10.799995700427090 0.0000000000000000 0.0000000000000000 - b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 - c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 - - Inside MDON= 1 and RELAXME= 0 ... - LIBCALLS 12 - KON = 0 ... - Time get H 13.000000000000000 - XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... - Doing XBO ... - Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 - Doing QCONSISTENCY ... - SCF ITER = 1 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.6101827632020189E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 2 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6170403096543726E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 3 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9294762716841607E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 4 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4443472120317935E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 5 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0956219536546463E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 6 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.4050124189150033E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 7 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 1.0000000000000000 - SCF error (MAXDQ) = 6.5084142790139410E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 8 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.0783267753939931E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 9 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.9867833076612236E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 10 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.1450831826895786E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 11 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.4905653945972439E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 12 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9781355887582563E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 13 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5747692383882850E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 14 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2558932485173813E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 15 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0029647244591544E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 16 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.0647831566693640E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 17 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.4838450617887844E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 18 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.2099907784430854E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 19 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.1847101543091014E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 20 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.3601804137806113E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 21 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6975037056731210E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 22 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1651540053957419E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 23 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7376470597740834E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 24 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3944225413231592E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 25 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1189166343905654E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 26 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.9779953065249885E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 27 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.2035259039981980E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 28 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.7796197980852781E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 29 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.6370842816667590E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 30 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.7203569671628856E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 31 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.9848316394076591E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 32 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.3947043810146340E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 33 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9212403725710203E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 34 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5413804790309626E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 35 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2366215340620101E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 36 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.9211688420197675E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 37 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.9595436219825899E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 38 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.3857645771214777E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 39 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.1231505038273895E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 40 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.1101798342602081E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 41 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.2974943131591772E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 42 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6454938906184111E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 43 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1224083890380996E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 44 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7027486776122203E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 45 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3660655717728787E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 46 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0959528906617777E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 47 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.7924818981122144E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 48 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.0539169394479018E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 49 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.6591147767903749E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 50 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.5401024051372474E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 51 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.6423530413998151E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 52 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.9221163488912794E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 53 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.3442929375505628E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 54 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8807259305475554E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 55 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5088216009928601E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 56 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2104569790949427E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 57 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.7109016383711833E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 58 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.7905584205950618E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 59 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.2499512232250254E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 60 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.0139905560797615E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 61 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.0224330533078501E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 62 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.2269442673538151E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 63 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5887803012381028E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 64 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0768127217962729E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 65 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6660790524980484E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 66 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3365881734728191E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 67 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0722482901570629E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 68 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.6017704070684431E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 69 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.9005845482195127E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 70 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.5357052275439855E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 71 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.4408721144861829E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 72 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.5624836414172023E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 73 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8579028032993392E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 74 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2926616161100810E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 75 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8391443923349016E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 76 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4752910004744990E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 77 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1835310509411556E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 78 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.4943608530684287E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 79 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.6166850604408864E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 80 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.1095573045122364E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 81 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.9008797020633210E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 82 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.9313441391186643E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 83 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.1535662969872646E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 84 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5296875705294042E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 85 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0305312986579338E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 86 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6286305637436271E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 87 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3055334591172141E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 88 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0467182676165976E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 89 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.4010576273385595E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 90 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.7339467335614245E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 91 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.4078963529491375E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 92 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.3391956694449618E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 93 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.4812153160146408E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 94 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.7964297544258443E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 95 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2446489111871415E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 96 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8003376567321538E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 97 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4395151737289780E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 98 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1635137298071641E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 99 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.2792440398170584E-013 SCF Tol = 9.9999999999999998E-013 - Time for GETMDF-QNEUTRAL QCONSISTENCY 136.00000000000000 - Getting forces ... - Time for GETMDF-GETFORCE 16.000000000000000 - Time getdeltaq 0.0000000000000000 - Time for GETMDF 165.00000000000000 - Time for GETMDF = 165.00000000000000 - Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.537105990300592 2.3143859114247722 17.885399505578739 5.5579792301810338 - Writing trajectory into trajectory.xyz ... - HOMO= -5.8213724934158764 LUMO= -3.9693908117964840 - EGAP= 1.8519816816193924 - Lattice vectors: - a= 10.799995700427090 0.0000000000000000 0.0000000000000000 - b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 - c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 - - Inside MDON= 1 and RELAXME= 0 ... - LIBCALLS 13 - KON = 0 ... - Time get H 12.000000000000000 - XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... - Doing XBO ... - Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 - Doing QCONSISTENCY ... - SCF ITER = 1 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.9380658018798336E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 2 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.4534066900638880E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 3 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8950121011903640E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 4 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9096509381832938E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 5 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2804414621876425E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 6 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.7389532735038244E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 7 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.0758550223405372E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 8 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.3040060246735123E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 9 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.1047781157944598E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 10 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2782047521685556E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 11 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6977485263702796E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 12 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2825306380626067E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 13 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.8023583692041782E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 14 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.5655294825338615E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 15 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.8862389608949073E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 16 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.6095717437077965E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 17 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.6286115361106042E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 18 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8681836639510294E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 19 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2744528179519108E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 20 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8081864376240375E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 21 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4403307733834581E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 22 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1490596796726038E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 23 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.2357541103815777E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 24 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.4216409906568970E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 25 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.9606237803322415E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 26 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.7852920053159664E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 27 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.8405667499574747E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 28 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.0816682270451423E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 29 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.4723218479127951E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 30 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9832208271175489E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 31 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5907342174603656E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 32 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2758351815023161E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 33 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0232202893867282E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 34 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.2059059924866062E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 35 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.5806754556696490E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 36 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.2771999747847076E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 37 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.2318239334981911E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 38 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.3934677778901801E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 39 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.7211518482950225E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 40 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1820019324714224E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 41 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7496491766522126E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 42 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4078980692389109E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 43 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1386345288855182E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 44 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.2085606251401941E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 45 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.4472972455552622E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 46 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.0229562781621837E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 47 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.8711184641447858E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 48 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.9396614304187949E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 49 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.1864218930088839E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 50 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5772973200055560E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 51 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0847042980776109E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 52 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6863402785283199E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 53 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3641694440735819E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 54 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1036083491511306E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 55 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.9286668059074259E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 56 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.2241074233758695E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 57 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.8453214490938876E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 58 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.7299937300238071E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 59 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.8277154779109424E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 60 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.0977604925652713E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 61 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5071801301734808E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 62 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0293324798359436E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 63 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6426674465108704E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 64 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3297685175217566E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 65 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0765468516638066E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 66 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.7160656470075537E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 67 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.0572947485914028E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 68 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.7145554954729505E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 69 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.6277526255522616E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 70 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.7477632108817716E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 71 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.0354441182822711E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 72 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.4586344071764188E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 73 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9915613602705662E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 74 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6133350211333664E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 75 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3070178273011379E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 76 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0590306409596906E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 77 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.5802920324340448E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 78 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.9527716917150428E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 79 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.6343485432819307E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 80 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.5655257352450462E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 81 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.7013170306465781E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 82 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.0000446571420980E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 83 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.4318880242901741E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 84 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9716339672015692E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 85 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5980661238756966E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 86 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2960299500264227E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 87 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0509260128799269E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 88 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.5209617139980764E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 89 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.8968164512739349E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 90 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 1.0000000000000000 - SCF error (MAXDQ) = 5.6017412930486898E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 91 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.5383696800627149E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 92 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.6861624863604447E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 93 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.9920510513647969E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 94 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.4277246879478298E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 95 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9714230248268905E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 96 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6037171590710386E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 97 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2961853812498703E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 98 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0582645870726992E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 99 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.4909856923331972E-013 SCF Tol = 9.9999999999999998E-013 - Time for GETMDF-QNEUTRAL QCONSISTENCY 139.00000000000000 - Getting forces ... - Time for GETMDF-GETFORCE 16.000000000000000 - Time getdeltaq 0.0000000000000000 - Time for GETMDF 167.00000000000000 - Time for GETMDF = 167.00000000000000 - Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.609950749620715 2.3453789870091533 17.861441879155276 5.5560359970604951 - Writing trajectory into trajectory.xyz ... - HOMO= -5.8163321427609969 LUMO= -3.9649316739067570 - EGAP= 1.8514004688542398 - Lattice vectors: - a= 10.799995700427090 0.0000000000000000 0.0000000000000000 - b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 - c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 - - Inside MDON= 1 and RELAXME= 0 ... - LIBCALLS 14 - KON = 0 ... - Time get H 13.000000000000000 - XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... - Doing XBO ... - Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 - Doing QCONSISTENCY ... - SCF ITER = 1 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.7526362801672040E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 2 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.9767182338175129E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 3 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.6687462576698859E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 4 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2567261495776147E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 5 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3917972545074431E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 6 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.6116279022796505E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 7 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.3498059585010971E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 8 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.4636238048368906E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 9 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5576726717113640E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 10 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8986151009092733E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 11 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4170302955052172E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 12 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0634610614324025E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 13 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.0258254788634353E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 14 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.0909234998240969E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 15 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.6481028350586762E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 16 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.5662889261600661E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 17 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.7506282271883009E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 18 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1322022606296009E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 19 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6607195903683980E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 20 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2993120048987450E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 21 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0208198917394107E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 22 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.0513341306209796E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 23 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.3728366497262101E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 24 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.0606776766937145E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 25 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.0305495709880290E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 26 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.2186531707667498E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 27 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5764414138818026E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 28 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0667717044453582E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 29 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6610758182267205E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 30 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3372679333878423E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 31 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0781902061163251E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 32 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.7045154828491178E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 33 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.0355537340471841E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 34 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.6924076119457823E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 35 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.6098213335454830E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 36 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.7577613265504795E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 37 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.0750689650194118E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 38 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5150615712288271E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 39 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0561040414701637E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 40 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6802492475154196E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 41 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3726492542609492E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 42 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1210475336920211E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 43 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.1534617885358216E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 44 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.4723847443003422E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 45 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.0990056782728175E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 46 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.9773261401320212E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 47 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.0614447693876343E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 48 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.3137564470209213E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 49 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.7034818605997657E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 50 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2054409742899850E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 51 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7990450018601223E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 52 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4674644388534830E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 53 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1969506941156283E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 54 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.7627189665772107E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 55 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.9626032434276794E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 56 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.4942892175068323E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 57 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.2966561137068879E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 58 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.3198373766983877E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 59 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.5231518813461093E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 60 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8733909696043725E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 61 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.3480003497056146E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 62 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9201074064056911E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 63 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5701566713488546E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 64 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2839536100983651E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 65 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0498962810245871E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 66 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.5849749531519137E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 67 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.0196037871284034E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 68 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.7396509767215775E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 69 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.6929737873568911E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 70 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.8370795429898408E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 71 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.1371161224313937E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 72 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5648583257265045E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 73 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0969659342284785E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 74 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7144197173024622E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 75 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4015466565098222E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 76 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1457768067657526E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 77 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.3664520584013644E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 78 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.6573414276026597E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 79 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.2599925243489452E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 80 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.1164517067547877E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 81 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.1825987118215835E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 82 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.4188873954121846E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 83 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.7944424552117653E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 84 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2846058378434009E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 85 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8671508783540958E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 86 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5259016272750614E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 87 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2473688748571021E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 88 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0197065414274675E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 89 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.3317797106019498E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 90 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.8121064344950355E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 91 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.5707660706616480E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 92 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.5488057764941914E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 93 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.7182479317721118E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 94 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.0366820169547282E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 95 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.4843460622037128E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 96 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0297097336197112E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 97 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6564527527407336E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 98 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3533618670180658E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 99 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1097789354153065E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 100 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.0327745283502736E-013 SCF Tol = 9.9999999999999998E-013 - Time for GETMDF-QNEUTRAL QCONSISTENCY 139.00000000000000 - Getting forces ... - Time for GETMDF-GETFORCE 16.000000000000000 - Time getdeltaq 0.0000000000000000 - Time for GETMDF 168.00000000000000 - Time for GETMDF = 168.00000000000000 - Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.686771590638671 2.3782242186242653 17.836230433088293 5.5539495829127059 - Writing trajectory into trajectory.xyz ... - HOMO= -5.8110050148531647 LUMO= -3.9602201035765905 - EGAP= 1.8507849112765742 - Lattice vectors: - a= 10.799995700427090 0.0000000000000000 0.0000000000000000 - b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 - c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 - - Inside MDON= 1 and RELAXME= 0 ... - LIBCALLS 15 - KON = 0 ... - Time get H 13.000000000000000 - XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... - Doing XBO ... - Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 - Doing QCONSISTENCY ... - SCF ITER = 1 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2734690781073255E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 2 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.8820079613111105E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 3 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.9075432715786071E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 4 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.0786100816153628E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 5 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9494916898641357E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 6 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2487815414905512E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 7 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.1103345149391437E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 8 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.3525762971062818E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 9 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.5970220595671343E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 10 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6807133716222342E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 11 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0460855021220414E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 12 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5702035178832841E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 13 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2113700147453610E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 14 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.3927950384320447E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 15 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.3181389851240120E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 16 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.7275795451561251E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 17 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.5016695222166447E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 18 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.5519751366952512E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 19 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8126782173898413E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 20 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2345257697398146E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 21 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7804558731238096E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 22 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4224235972193355E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 23 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1390883491668724E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 24 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.1412140434954381E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 25 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.3496151227203654E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 26 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.9189536018022793E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 27 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.7737456844165749E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 28 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.8550561003436457E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 29 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.1166677958438527E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 30 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5221893267257656E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 31 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0428583229481490E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 32 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6558640651975765E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 33 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3430595088292918E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 34 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0899673289488376E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 35 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.8500858852480491E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 36 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.1890173725108752E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 37 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.8419187798364192E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 38 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.7488070531453985E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 39 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.8613437580714560E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 40 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.1405207312484862E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 41 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5548216153747916E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 42 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0787563026480882E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 43 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6916892786600357E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 44 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3769017670473005E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 45 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1208388805972191E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 46 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.1250432210365773E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 47 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.4297244245791205E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 48 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.0499483978126989E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 49 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.9268334523233648E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 50 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.0125251121736483E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 51 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.2681222728037085E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 52 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6619940363126204E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 53 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1684130824262127E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 54 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7664479434742475E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 55 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4390706293276878E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 56 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1724234139087741E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 57 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.5522748599918827E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 58 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.7830231148823259E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 59 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.3417215923067261E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 60 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.1675469459055989E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 61 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.2109262743394993E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 62 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.4315131847151292E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 63 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.7964727200568973E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 64 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2790347387058318E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 65 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8573966809043441E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 66 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5138225117894422E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 67 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2338325916516624E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 68 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0056740995523228E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 69 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.1971851528805928E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 70 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.6817740229652145E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 71 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.4466198218250383E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 72 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.4400227938723447E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 73 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.6194591768179407E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 74 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.9506808107981897E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 75 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.4054824798724894E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 76 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9611112733741720E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 77 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5989376489500273E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 78 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3036161039536864E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 79 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0628775637400167E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 80 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.6663010101517557E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 81 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.0660921558385326E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 82 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.7623461557909650E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 83 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.6981307733062749E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 84 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.8315572936653552E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 85 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.1244784537420855E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 86 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5479618415147343E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 87 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0775492437508092E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 88 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6945223002551302E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 89 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3818834965206861E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 90 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1271539257506902E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 91 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.1882057517977955E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 92 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.4977801745035322E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 93 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.1121108174688743E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 94 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.9840132021472527E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 95 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.0749625895841746E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 96 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.3170133306725802E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 97 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.7113866707395573E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 98 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2044588376957108E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 99 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7975620991705910E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 100 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4660495040175192E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 101 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1954881529163686E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 102 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.7144514654701197E-013 SCF Tol = 9.9999999999999998E-013 - Time for GETMDF-QNEUTRAL QCONSISTENCY 142.00000000000000 - Getting forces ... - Time for GETMDF-GETFORCE 16.000000000000000 - Time getdeltaq 0.0000000000000000 - Time for GETMDF 171.00000000000000 - Time for GETMDF = 171.00000000000000 - Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.767537235066232 2.4129297210731311 17.809782649035924 5.5517154278530780 - Writing trajectory into trajectory.xyz ... - HOMO= -5.8053912593467443 LUMO= -3.9552560366809097 - EGAP= 1.8501352226658345 - Lattice vectors: - a= 10.799995700427090 0.0000000000000000 0.0000000000000000 - b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 - c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 - - Inside MDON= 1 and RELAXME= 0 ... - LIBCALLS 16 - KON = 0 ... - Time get H 13.000000000000000 - XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... - Doing XBO ... - Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 - Doing QCONSISTENCY ... - SCF ITER = 1 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5333805648860777E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 2 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.6241752464352182E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 3 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.0970372584363552E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 4 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.9066106711702631E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 5 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5372342830056738E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 6 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6739946099912917E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 7 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1241995219881673E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 8 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.6965694793873496E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 9 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.3764649065235481E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 10 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.8324642069631487E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 11 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.7856423413274989E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 12 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1130768888599771E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 13 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6427182030409604E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 14 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2827536661175198E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 15 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0058505624899183E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 16 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.9178061904716657E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 17 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.2549778739096062E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 18 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.9575222736408797E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 19 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.9408762926407270E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 20 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.1411324045160782E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 21 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5097326694534239E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 22 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0095850516876901E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 23 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6122079693148272E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 24 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2956208536585301E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 25 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0427780202104664E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 26 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.4039988783590758E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 27 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.7809611663527392E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 28 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.4770419258831637E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 29 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.4278781693440905E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 30 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.5825447012305389E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 31 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.9006226878180996E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 32 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.3499412888927651E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 33 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9048293363743696E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 34 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5447552905722972E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 35 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2532647389873475E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 36 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0171468379782667E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 37 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.2577788740323399E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 38 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.7060248387651455E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 39 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.4472228894208996E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 40 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.4256888431792873E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 41 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.5964308531255540E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 42 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.9230647446976121E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 43 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.3761459622129166E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 44 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9318300747972472E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 45 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5707965195232987E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 46 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2773827962053730E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 47 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0388862936583365E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 48 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.4500054287062198E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 49 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.8736079161801911E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 50 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.5917604657729214E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 51 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.5493140476970950E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 52 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.7014766696152890E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 53 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.0118531890721556E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 54 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.4508753804219907E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 55 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9945060159010097E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 56 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6232128752236008E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 57 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3211157168235843E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 58 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0753001600249945E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 59 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.7527045611324183E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 60 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.1248862365536070E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 61 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.8001065061930035E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 62 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.7218765564238652E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 63 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.8442887762002442E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 64 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.1299586256139378E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 65 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5484787613549997E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 66 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0751226292858860E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 67 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6897659937953335E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 68 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3760379502514297E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 69 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1206039429723091E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 70 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.1263308021893863E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 71 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.4329153942898074E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 72 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.0539151469640728E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 73 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.9310311389660910E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 74 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.0165692993809898E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 75 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.2719005282899616E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 76 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6653435014623028E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 77 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1713597586625610E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 78 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7689738562864932E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 79 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4412404603092455E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 80 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1742762318078803E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 81 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.5671137678721152E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 82 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.7952977406425816E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 83 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.3529514982008095E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 84 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.1764370567752849E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 85 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.2176484527089997E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 86 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.4384162184153411E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 87 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8014479624971500E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 88 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2832735702138507E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 89 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8615331498494925E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 90 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5171863765317539E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 91 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2363332579923281E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 92 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0078049506034858E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 93 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.2134299361769081E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 94 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.6924243924404436E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 95 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.4606319466188324E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 96 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.4467762805311395E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 97 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.6266545322405364E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 98 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.9558577807620168E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 99 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.4146240562572530E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 100 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9767520953450912E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 101 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6070478281449141E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 102 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3108403251749223E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 103 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0668133043623129E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 104 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.7041485130612273E-013 SCF Tol = 9.9999999999999998E-013 - Time for GETMDF-QNEUTRAL QCONSISTENCY 144.00000000000000 - Getting forces ... - Time for GETMDF-GETFORCE 16.000000000000000 - Time getdeltaq 0.0000000000000000 - Time for GETMDF 173.00000000000000 - Time for GETMDF = 173.00000000000000 - Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.852214018356442 2.4495035839482422 17.782117099998853 5.5493287827011564 - Writing trajectory into trajectory.xyz ... - HOMO= -5.7994910867822735 LUMO= -3.9500394540839707 - EGAP= 1.8494516326983028 - Lattice vectors: - a= 10.799995700427090 0.0000000000000000 0.0000000000000000 - b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 - c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 - - Inside MDON= 1 and RELAXME= 0 ... - LIBCALLS 17 - KON = 0 ... - Time get H 13.000000000000000 - XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... - Doing XBO ... - Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 - Doing QCONSISTENCY ... - SCF ITER = 1 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6526505443531292E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 2 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0472521076578811E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 3 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.7115334838678820E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 4 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.3594199407641643E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 5 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8761631258169551E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 6 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9312222529166423E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 7 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3217631317439249E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 8 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.2292470317145714E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 9 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.5753580630834030E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 10 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.7765519258446965E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 11 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.5330535267874552E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 12 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6558701705470256E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 13 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0246349438535205E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 14 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5617370546117115E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 15 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 1.0000000000000000 - SCF error (MAXDQ) = 1.2163993233871295E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 16 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.5483987999855913E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 17 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.5416252574678211E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 18 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.9853803468845612E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 19 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 1.0000000000000000 - SCF error (MAXDQ) = 4.7679777638309773E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 20 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.8090184197869803E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 21 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.0495174303757366E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 22 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.4454469682355651E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 23 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9634414512248455E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 24 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5778869386640082E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 25 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2689087828254841E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 26 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0209514381021023E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 27 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.2175570241815876E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 28 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.6160797973502383E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 29 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.3493642238056083E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 30 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.3290042103238946E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 31 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.5054153431079982E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 32 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8400399887384964E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 33 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.3020502081250171E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 34 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8667489288803907E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 35 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5143155626118343E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 36 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2288180049058184E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 37 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.9743187609302453E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 38 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.0982160055587116E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 39 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.5764833434567294E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 40 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.3417773437924865E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 41 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.3396671167705847E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 42 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.5261251885021494E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 43 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8655165618118872E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 44 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.3289819395255762E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 45 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8931380740827564E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 46 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5390299101802896E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 47 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2512862490599019E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 48 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0174377584881711E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 49 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.2736648088221898E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 50 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.7285951144135936E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 51 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.4724955900198324E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 52 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.4512193597689986E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 53 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.6207925435682853E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 54 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.9454944150408835E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 55 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.3963019013528708E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 56 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9496319003664553E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 57 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5863192981413476E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 58 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2907880209134248E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 59 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0503761416202906E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 60 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.5478956135531803E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 61 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.9566300497925226E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 62 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.6619061661322689E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 63 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.6084004390323230E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 64 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.7511227457542873E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 65 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.0534839101648004E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 66 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.4857230718211554E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 67 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0236395892325731E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 68 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6475396602544379E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 69 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3414056532212726E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 70 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0922125426304774E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 71 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.8936136233286334E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 72 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.2422268182492644E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 73 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.8977367434209782E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 74 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.8031245647450760E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 75 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.9117298289426117E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 76 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.1860070137668117E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 77 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5950697146726043E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 78 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1137747108213034E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 79 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7218615422365247E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 80 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4027012884554324E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 81 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1427092605487132E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 82 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.3096752529220339E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 83 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.5851880332322708E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 84 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.1809668494561265E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 85 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.0356940839435538E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 86 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.1031178454886685E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 87 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.3440028524012178E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 88 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.7256086276850056E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 89 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2205570715527756E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 90 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8097634502112214E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 91 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4756418309502806E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 92 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2023715356690445E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 93 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.7961638800825313E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 94 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.9865003499435261E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 95 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.5124572401487058E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 96 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.3137494404609242E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 97 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.3223202794706594E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 98 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.5279557053513599E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 99 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8745894553594553E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 100 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.3435697826812429E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 101 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9083623570281816E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 102 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5561996136170819E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 103 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2803091919977305E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 104 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0386136395368339E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 105 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.4277029799295633E-013 SCF Tol = 9.9999999999999998E-013 - Time for GETMDF-QNEUTRAL QCONSISTENCY 144.00000000000000 - Getting forces ... - Time for GETMDF-GETFORCE 16.000000000000000 - Time getdeltaq 0.0000000000000000 - Time for GETMDF 173.00000000000000 - Time for GETMDF = 173.00000000000000 - Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.940765794365934 2.4879538048801799 17.753253468006957 5.5467847179593992 - Writing trajectory into trajectory.xyz ... - HOMO= -5.7933047762763641 LUMO= -3.9445703887990522 - EGAP= 1.8487343874773119 - Lattice vectors: - a= 10.799995700427090 0.0000000000000000 0.0000000000000000 - b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 - c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 - - Inside MDON= 1 and RELAXME= 0 ... - LIBCALLS 18 - KON = 0 ... - Time get H 13.000000000000000 - XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... - Doing XBO ... - Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 - Doing QCONSISTENCY ... - SCF ITER = 1 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6220076416131990E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 2 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0359992809599206E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 3 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.7017460645424354E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 4 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.4002593676741864E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 5 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.9384517457204939E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 6 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9991506103538281E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 7 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3872231323923678E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 8 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.8216879489854136E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 9 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.0922085952918046E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 10 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.2170845908428021E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 11 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.9027646915790193E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 12 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.9628567317208088E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 13 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2776357820575299E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 14 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7691329286928514E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 15 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3857547699180905E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 16 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0927433725149704E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 17 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.6622368644428960E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 18 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.8946130323821464E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 19 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.5048755110975733E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 20 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.4057483945314502E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 21 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.5324425015303973E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 22 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8360912648794923E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 23 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2793299610857076E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 24 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8332596424031067E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 25 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4753191383887199E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 26 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1877628629530790E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 27 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.5655047829268369E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 28 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.7052232005936361E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 29 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.2077713143260382E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 30 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.0019601733897190E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 31 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.0307404058914642E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 32 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.2483245204772970E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 33 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6179222623046172E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 34 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1099478701991359E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 35 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7005946730819232E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 36 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3706974975047359E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 37 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1048226791210425E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 38 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.9053862950549956E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 39 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.1783004695902264E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 40 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.7908037509601940E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 41 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.7046542162032523E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 42 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.8228174725762898E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 43 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.1067077121971209E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 44 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5250674595689304E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 45 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0525646216018600E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 46 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6686607828830802E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 47 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3566986101221090E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 48 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1031633806446450E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 49 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.9708806605415248E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 50 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.2956984564775951E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 51 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.9338076674464446E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 52 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.8265103136380105E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 53 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.9261309203730832E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 54 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.1939427214133786E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 55 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5984774554288492E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 56 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1141694173110182E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 57 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7202394952953171E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 58 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3997966341605661E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 59 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1391168452945521E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 60 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.2703859033704816E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 61 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.5449000380700681E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 62 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.1409314300320261E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 63 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.9985130479157647E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 64 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.0688591385062978E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 65 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.3122905529481272E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 66 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6965569777104292E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 67 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1953990847478622E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 68 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7874924873595432E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 69 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4554435434632751E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 70 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1851494230441517E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 71 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.6510677227712449E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 72 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.8595963071137476E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 73 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.4010063915986848E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 74 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.2133475314519728E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 75 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.2463033089745750E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 76 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.4588032438165328E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 77 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8174818034187865E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 78 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2953128286928859E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 79 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8698798065486244E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 80 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5233969641315070E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 81 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2412049166243833E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 82 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0113676562895080E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 83 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.2405526846685007E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 84 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.7158167915692957E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 85 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.4722226749959191E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 86 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.4610648508580653E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 87 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.6349367960042400E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 88 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.9624747099887827E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 89 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.4141355581264179E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 90 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9682588892067088E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 91 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6041945549716274E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 92 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3078871319294194E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 93 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0667133842900967E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 94 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.6958218403765386E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 95 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.0858874323675991E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 96 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.7848170698093782E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 97 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.7059023344786510E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 98 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.8409275759931916E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 99 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.1292746172084662E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 100 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5588420271560608E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 101 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0818902157770935E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 102 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6979750938617144E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 103 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3901102491331585E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 104 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1295409052536343E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 105 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.2292840037089263E-013 SCF Tol = 9.9999999999999998E-013 - Time for GETMDF-QNEUTRAL QCONSISTENCY 144.00000000000000 - Getting forces ... - Time for GETMDF-GETFORCE 17.000000000000000 - Time getdeltaq 0.0000000000000000 - Time for GETMDF 174.00000000000000 - Time for GETMDF = 174.00000000000000 - Energy Components (TRRHOH, EREP, ENTE, ECOUL) -30.033153837121802 2.5282882188005411 17.723212561532240 5.5440781335168730 - Writing trajectory into trajectory.xyz ... - HOMO= -5.7868326836069377 LUMO= -3.9388489335163421 - EGAP= 1.8479837500905956 - Lattice vectors: - a= 10.799995700427090 0.0000000000000000 0.0000000000000000 - b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 - c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 - - Inside MDON= 1 and RELAXME= 0 ... - LIBCALLS 19 - KON = 0 ... - Time get H 14.000000000000000 - XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... - Doing XBO ... - Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 - Doing QCONSISTENCY ... - SCF ITER = 1 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4452306164462136E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 2 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 1.0000000000000000 - SCF error (MAXDQ) = 9.3028051595749339E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 3 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.0722843244838121E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 4 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.0277989734323061E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 5 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.7200052979032829E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 6 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8726573259049140E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 7 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3153445381703932E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 8 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.4249150174108287E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 9 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.8833316176908355E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 10 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.1162013369743242E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 11 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.8625610177267511E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 12 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.9555541567827248E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 13 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2871237282817702E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 14 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7862342465302383E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 15 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4053833079064049E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 16 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1122028101140380E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 17 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.8419374772330528E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 18 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.0539715707029771E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 19 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.6426691488198344E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 20 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.5229304526994696E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 21 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.6309725763628009E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 22 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.9182845435071769E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 23 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.3475100939363003E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 24 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8895866805257455E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 25 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5217163635616870E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 26 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2258977509338465E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 27 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.8784377395855216E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 28 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.9617032071599425E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 29 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.4177890204408783E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 30 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.1738105864007622E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 31 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.1712819325301354E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 32 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.3632105156389258E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 33 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.7118024037431354E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 34 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1866400485848203E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 35 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7632298399128388E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 36 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4218409196686821E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 37 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1465745997085719E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 38 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.2461755052397621E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 39 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.4564156826717465E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 40 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.0132069679141864E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 41 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.8494259252684913E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 42 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.9109552818494819E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 43 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.1541618183972275E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 44 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5438647921482982E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 45 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0516977228268729E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 46 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6547878534112215E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 47 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3392848963178494E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 48 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0891866719653365E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 49 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.8587085556035561E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 50 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.2056839495182601E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 51 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.8615852061016938E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 52 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.7685756010551472E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 53 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.8796691081977031E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 54 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.1566910307923024E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 55 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5686212490327875E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 56 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0902470865280520E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 57 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7010787889404355E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 58 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3844571045140697E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 59 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1268392552388207E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 60 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.1721759076790477E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 61 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.4663762950066825E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 62 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.0781883970406625E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 63 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.9484035757885181E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 64 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.0288561375945164E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 65 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.2803735283692959E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 66 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6711083345176689E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 67 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1751325185448422E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 68 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7713506217376107E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 69 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4426124739230772E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 70 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1749403672212111E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 71 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.5700058988512637E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 72 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.7953066224267786E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 73 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.3500205094157991E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 74 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.1729842631687006E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 75 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.2143255551962966E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 76 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.4336200549489604E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 77 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.7976876371127446E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 78 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2795987320023414E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 79 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8575452287450389E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 80 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5137302522560958E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 81 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2335665822149622E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 82 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0053990973091231E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 83 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.1944118157650792E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 84 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.6800565079461194E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 85 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.4443782815383202E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 86 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.4377279628804445E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 87 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.6178282591947664E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 88 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.9505620169345548E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 89 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.4045987423448878E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 90 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9610646440071378E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 91 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5984213952435766E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 92 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3039125335012614E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 93 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0624945367965211E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 94 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.6690654654830723E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 95 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.0711214661400845E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 96 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.7618354531996374E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 97 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.7054582452688010E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 98 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.8368197508020785E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 99 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.1332714200971168E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 100 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5520696667058473E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 101 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0842216841288064E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 102 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6948664693927640E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 103 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3872236692691331E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 104 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1330936189324348E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 105 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.2359453418566773E-013 SCF Tol = 9.9999999999999998E-013 - Time for GETMDF-QNEUTRAL QCONSISTENCY 142.00000000000000 - Getting forces ... - Time for GETMDF-GETFORCE 17.000000000000000 - Time getdeltaq 0.0000000000000000 - Time for GETMDF 173.00000000000000 - Time for GETMDF = 173.00000000000000 - Energy Components (TRRHOH, EREP, ENTE, ECOUL) -30.129336740080504 2.5705144232148416 17.692016332465844 5.5412037691306244 - Writing trajectory into trajectory.xyz ... - HOMO= -5.7800752497006238 LUMO= -3.9328752484988860 - EGAP= 1.8472000012017378 - Lattice vectors: - a= 10.799995700427090 0.0000000000000000 0.0000000000000000 - b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 - c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 - - Inside MDON= 1 and RELAXME= 0 ... - LIBCALLS 20 - KON = 0 ... - Time get H 12.000000000000000 - XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... - Doing XBO ... - Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 - Doing QCONSISTENCY ... - SCF ITER = 1 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1387614565108395E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 2 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.3988203278099185E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 3 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.8812195788485724E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 4 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.2763204154802050E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 5 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2408954968884398E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 6 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5633437176996168E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 7 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1126974720780947E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 8 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.0749151223957760E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 9 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.9673200422705186E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 10 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.4824535678578137E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 11 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.4153236394840469E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 12 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6337566802991930E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 13 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0513186982418219E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 14 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6105593461035461E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 15 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2725935514845688E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 16 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0105835647000738E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 17 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.0562923287619270E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 18 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.4415141086238137E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 19 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.1620616199121727E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 20 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.1438321286557667E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 21 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.3307434443852202E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 22 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6797854630888907E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 23 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1576067794404352E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 24 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7381118831982789E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 25 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4007352641343118E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 26 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1291776556676680E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 27 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.1046423134066856E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 28 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.3423170234843127E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 29 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.9218143697581382E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 30 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.7765524289200556E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 31 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.8530333297259745E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 32 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.1082255298464645E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 33 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5074883713838148E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 34 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0229194128695838E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 35 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6320338933617506E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 36 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3167071912789652E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 37 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0623258830388949E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 38 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.5710559005747200E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 39 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.9154220816436407E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 40 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.5797001974333682E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 41 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.5020565808684410E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 42 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.6326137564657301E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 43 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.9311359250883129E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 44 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.3651651925860051E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 45 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9085174307598152E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 46 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5400693231804041E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 47 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2427800322178939E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 48 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0029018282509128E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 49 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.0934395185749963E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 50 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.5315854724801170E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 51 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.2712704423640844E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 52 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.2542541489609675E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 53 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.4601156273517120E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 54 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8159811926720124E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 55 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2919243503061182E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 56 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8655272326917327E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 57 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5185640189763205E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 58 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2362139090171809E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 59 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0064296618317314E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 60 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.1941093910131713E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 61 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.6718813807042920E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 62 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.4327867760051163E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 63 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.4240952012941648E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 64 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.6029206285093096E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 65 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.9343439900131330E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 66 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.3899804357796484E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 67 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9467173428822093E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 68 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5857674062758065E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 69 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2918230929415131E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 70 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0524278115653374E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 71 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.5744289446409994E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 72 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.9862970963896487E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 73 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.6925808511465448E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 74 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.6387971242012327E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 75 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.7802383445750820E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 76 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.0807989492842580E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 77 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5108781720462048E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 78 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0465473760111763E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 79 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6681378500749133E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 80 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3598089321220641E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 81 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1085510287500711E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 82 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.0375817940469005E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 83 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.3680062051550976E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 84 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.0075056040886921E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 85 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.8983594957974219E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 86 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.9939607177075231E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 87 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.2569946739613442E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 88 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6561863819551945E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 89 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1664114946418067E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 90 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7664980589415791E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 91 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4414691662523182E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 92 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1755041384731157E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 93 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.5889962636874770E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 94 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.8207440523669902E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 95 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.3860028376439004E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 96 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.2050586063501214E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 97 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.2466030691912238E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 98 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.4657832159723512E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 99 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8368418725222000E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 100 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.3094859358252506E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 101 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8796075806903900E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 102 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5413226250871048E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 103 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2572165530855273E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 104 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0201839373280563E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 105 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.2966966630237948E-013 SCF Tol = 9.9999999999999998E-013 - Time for GETMDF-QNEUTRAL QCONSISTENCY 145.00000000000000 - Getting forces ... - Time for GETMDF-GETFORCE 16.000000000000000 - Time getdeltaq 0.0000000000000000 - Time for GETMDF 173.00000000000000 - Time for GETMDF = 173.00000000000000 - Energy Components (TRRHOH, EREP, ENTE, ECOUL) -30.229270313268373 2.6146396994579257 17.659687892461083 5.5381562157147517 - Writing trajectory into trajectory.xyz ... - HOMO= -5.7730330095148288 LUMO= -3.9266495698409383 - EGAP= 1.8463834396738905 diff --git a/examples/QUANTUM/LATTE/log.8Sep22.aimd.latte.2 b/examples/QUANTUM/LATTE/log.8Sep22.aimd.latte.2 deleted file mode 100644 index 443e6f3617..0000000000 --- a/examples/QUANTUM/LATTE/log.8Sep22.aimd.latte.2 +++ /dev/null @@ -1,12604 +0,0 @@ - Lattice vectors: - a= 10.799995700427090 0.0000000000000000 0.0000000000000000 - b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 - c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 - - Inside MDON= 1 and RELAXME= 0 ... - LIBCALLS 1 - KON = 0 ... - Time get H 12.000000000000000 - Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 - Doing QCONSISTENCY ... - SCF ITER = 1 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.1179006122534787E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 2 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.2447467007814534E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 3 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.0816438347235344E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 4 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.3541892482555884E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 5 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.9509785697172717E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 6 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.0217877225321459E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 7 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.1283384995294270E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 8 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.8857903898993342E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 9 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.0564428112801458E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 10 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.4925999542780843E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 11 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.1018006857121954E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 12 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 8.2562356612081444E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 13 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.2673819033465250E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 14 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.8097138121816485E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 15 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.7242763888167829E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 16 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.9047346227661919E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 17 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.2786206882452475E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 18 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.7955823320647823E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 19 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.4199482018417697E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 20 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.1259699044030569E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 21 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 8.9473541806661672E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 22 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.1213525421054413E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 23 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.6749876171657831E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 24 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.5266252177711408E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 25 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.6132141087996672E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 26 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.8856776106422899E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 27 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.3055792151005505E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 28 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.8426685193251302E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 29 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.4730467321477647E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 30 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.1777771564691619E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 31 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 9.4182061727288158E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 32 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.5321245240900225E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 33 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.0242121402431792E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 34 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.8184609591217509E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 35 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.8542122204887619E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 36 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.0830280817184530E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 37 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.4662119013640904E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 38 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.9728393274576206E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 39 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.5781907292122810E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 40 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.2625025691548331E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 41 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.0099708624977666E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 42 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.0795737655847688E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 43 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.4635387486688956E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 44 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.1707575776660519E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 45 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.1365630032430545E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 46 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.3092266038536877E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 47 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.6473669700877167E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 48 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.1178875764249483E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 49 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.6943083824827454E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 50 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.3554480871036390E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 51 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.0843613340583147E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 52 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 8.6749301075883523E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 53 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.9399905822109531E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 54 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.5520219532922965E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 55 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.4416550437631486E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 56 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.5533602726900426E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 57 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.8427258325081084E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 58 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.2876731620158353E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 59 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.8449095584571751E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 60 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.4879797394229399E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 61 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.2002083771278649E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 62 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 9.6816576977687419E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 63 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.8105422129937097E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 64 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.3016569740170780E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 65 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 1.0000000000000000 - SCF error (MAXDQ) = 5.0846737931209418E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 66 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.1030223663085508E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 67 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.3112024233616921E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 68 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6724211732442882E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 69 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1570967234652016E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 70 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7412216113399381E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 71 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4056844577226002E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 72 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.1348233464048008E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 73 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 9.1638918675585046E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 74 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 7.3998918104223321E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 75 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.9749205583159437E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 76 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.8257398077566904E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 77 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.8987146844249310E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 78 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.1509794773398880E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 79 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.5465074493524753E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 80 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.0575208203865714E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 81 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.6626144905274032E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 82 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.3443024471371245E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 83 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.0871969990944308E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 84 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 8.7865270614884139E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 85 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 7.1010974878049637E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 86 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.7389648588923592E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 87 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.6419534882602420E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 88 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.7562175592142921E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 89 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.0372371284670407E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 90 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.4591439995447217E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 91 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.9827472996780671E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 92 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.6064927166326015E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 93 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.3059553438665716E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 94 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.0523804050421859E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 95 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.5276230521458274E-013 SCF Tol = 9.9999999999999998E-013 - Time for GETMDF-QNEUTRAL QCONSISTENCY 1092.0000000000000 - Doing XBO ... - RESIDUE= 3.8005815116873233E-004 - Getting forces ... - Time for GETMDF-GETFORCE 11.000000000000000 - Time getdeltaq 4.0000000000000000 - Time for GETMDF 1119.0000000000000 - Time for GETMDF = 1119.0000000000000 - Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.005048920306102 2.0935268126760067 18.062222038862252 5.5709977791022096 - Writing trajectory into trajectory.xyz ... - HOMO= -5.8578873450050475 LUMO= -4.0018256631440954 - EGAP= 1.8560616818609521 - Lattice vectors: - a= 10.799995700427090 0.0000000000000000 0.0000000000000000 - b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 - c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 - - Inside MDON= 1 and RELAXME= 0 ... - LIBCALLS 2 - KON = 0 ... - Time get H 10.000000000000000 - XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... - Doing XBO ... - Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 - Doing QCONSISTENCY ... - SCF ITER = 1 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.2354266265797200E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 2 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.3405462810540687E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 3 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.1593385865170678E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 4 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.4169822202652060E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 5 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 9.4572542919246771E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 6 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.4292955084366277E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 7 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.4559609230998554E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 8 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.1489679231122558E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 9 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.2677255553027464E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 10 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.6621470221589441E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 11 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.2378126028145253E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 12 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 9.3470694668473797E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 13 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.1420826205814691E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 14 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.5110026863980366E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 15 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.2864668555742114E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 16 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.3553730673041571E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 17 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.6398126919069398E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 18 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.0850622499013483E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 19 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.6519403979620151E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 20 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.3118814429891046E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 21 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.0437127472950891E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 22 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.3151132903580560E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 23 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.6315202884581481E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 24 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 1.0000000000000000 - SCF error (MAXDQ) = 5.2930499754300087E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 25 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.2272985543156949E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 26 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.3776910515204150E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 27 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.6997799731365291E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 28 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.1584966094501112E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 29 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 1.0000000000000000 - SCF error (MAXDQ) = 1.7260801552509974E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 30 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.3804986547238940E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 31 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.1042323504462104E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 32 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 8.8332865599838328E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 33 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.0666313689571325E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 34 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.6535855996742157E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 35 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.5232618228752131E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 36 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.6190273378089444E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 37 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.8956188358186807E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 38 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.3168514662330608E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 39 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.8537901946835689E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 40 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.4832944450482444E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 41 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.1868548233096021E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 42 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 9.4966544628150018E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 43 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 7.5988152437034273E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 44 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.0802738843790394E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 45 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.8652144757355131E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 46 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.8929816037480691E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 47 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.1150418688952186E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 48 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.4925664199315634E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 49 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.9944845552899437E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 50 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.5959376709062667E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 51 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.2770324131494704E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 52 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.0218557111585369E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 53 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.1766842185970745E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 54 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.5428460427341406E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 55 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.2354922619457511E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 56 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.1893655211566738E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 57 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.3522802311836131E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 58 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.6824724663754296E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 59 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.1464927613124019E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 60 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.7176182698364073E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 61 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.3744312354901922E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 62 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.0998120192340366E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 63 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.8007934273548472E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 64 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 7.0424044373851302E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 65 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.6354143573855708E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 66 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.5094483702712296E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 67 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.6085534560470478E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 68 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.9045665872473592E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 69 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.3448964991956700E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 70 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.8932266865334668E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 71 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.5286127919011960E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 72 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.2342682431665253E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 73 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 9.9666053188229853E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 74 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.0485174080990873E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 75 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.4998117998982252E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 76 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.2506776704319691E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 77 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.2399528332737191E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 78 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.4244385105353103E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 79 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.7668534130498301E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 80 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2354118556222602E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 81 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8055001937966608E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 82 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4592549391068133E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 83 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1793566123685650E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 84 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.5305985325921938E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 85 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.7040596124788863E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 86 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.2210236961846022E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 87 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.0289772346445716E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 88 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.0616399132886727E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 89 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.2857050413781508E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 90 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.6596502777920250E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 91 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.1501689317915407E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 92 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.7308376953906190E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 93 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.4063195052926858E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 94 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.1362022434013852E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 95 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 9.1693319603791679E-013 SCF Tol = 9.9999999999999998E-013 - Time for GETMDF-QNEUTRAL QCONSISTENCY 1107.0000000000000 - Getting forces ... - Time for GETMDF-GETFORCE 12.000000000000000 - Time getdeltaq 4.0000000000000000 - Time for GETMDF 1133.0000000000000 - Time for GETMDF = 1133.0000000000000 - Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.032690592773982 2.1046338692736910 18.052915274706507 5.5703897640696782 - Writing trajectory into trajectory.xyz ... - HOMO= -5.8560004927566895 LUMO= -4.0001322257540428 - EGAP= 1.8558682670026467 - Lattice vectors: - a= 10.799995700427090 0.0000000000000000 0.0000000000000000 - b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 - c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 - - Inside MDON= 1 and RELAXME= 0 ... - LIBCALLS 3 - KON = 0 ... - Time get H 11.000000000000000 - XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... - Doing XBO ... - Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 - Doing QCONSISTENCY ... - SCF ITER = 1 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.0101272192330146E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 2 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.4685324517925746E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 3 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.1985585638035783E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 4 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.7679393803179408E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 5 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 5.0000000000000000 - SCF error (MAXDQ) = 1.8567781548657347E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 6 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.2690948087989984E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 7 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.8443040460295386E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 8 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.2842267395946116E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 9 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.5490749567389521E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 10 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.3502136362728585E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 11 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.5055701399567809E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 12 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.8990421547360192E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 13 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.4556326212944448E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 14 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.1261646950599946E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 15 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.7784275739632989E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 16 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.8838942954618787E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 17 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.4237691996306125E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 18 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.2891040054504614E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 19 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.4014882348776254E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 20 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.7034791358904187E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 21 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.1523147536228748E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 22 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.7157125040467847E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 23 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.3690087716344834E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 24 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.0931733372077090E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 25 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.7340393566393004E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 26 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.9811245755335705E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 27 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.5818071258428859E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 28 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.4640536902562644E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 29 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.5707823269337524E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 30 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.8566515408723347E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 31 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.2855798200716038E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 32 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.8288146368394820E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 33 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.4634194396290212E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 34 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.1710825831290350E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 35 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 9.3717587446029427E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 36 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.5000822641335674E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 37 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.0023270953557528E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 38 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.8037459721150810E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 39 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.8445515437857125E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 40 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.0769152137288813E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 41 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.4625709715841992E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 42 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.9709009069224237E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 43 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.5774047579242279E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 44 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.2624773826352964E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 45 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.0104292225143752E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 46 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.0870456109494171E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 47 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.4725489190564645E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 48 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.1803889400403591E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 49 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.1462057343011338E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 50 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.3184917258566315E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 51 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.6560239119177709E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 52 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.1258119042855128E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 53 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.7014486264343986E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 54 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.3618042693508414E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 55 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.0899625424443116E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 56 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 8.7238873902606429E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 57 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.9824901416382090E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 58 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.5887185990144417E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 59 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.4731631732020105E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 60 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.5803104925236084E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 61 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.8656710338026414E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 62 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.2936939014783775E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 63 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.8358783382410593E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 64 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.4694474526066870E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 65 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.1761660534403973E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 66 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 9.4142293960430834E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 67 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.5352324380162372E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 68 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.0314442329456597E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 69 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.8277581932154590E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 70 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.8642200550498274E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 71 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.0930435990228489E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 72 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.4971325007783207E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 73 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.0164547809287114E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 74 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.6283152604046336E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 75 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.3149870081718973E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 76 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.0620626600399419E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 77 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 8.5778273373193770E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 78 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.9287575676924007E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 79 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.5972448897989580E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 80 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.5214831878581663E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 81 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.6522784796488850E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 82 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.9510616172956361E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 83 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.3838375717843974E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 84 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.9266033213227729E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 85 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.5569878719645658E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 86 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.2580825270447349E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 87 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.0168310637936884E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 88 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.2183149174852588E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 89 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.6394667541658237E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 90 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.3695936585995696E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 91 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.3461900745001003E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 92 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.5116354268893701E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 93 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.8351765379852623E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 94 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.2929436127583358E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 95 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.8532952950067738E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 96 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.5030199307375369E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 97 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.2111422975635833E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 98 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 9.7744035087998782E-013 SCF Tol = 9.9999999999999998E-013 - Time for GETMDF-QNEUTRAL QCONSISTENCY 1205.0000000000000 - Getting forces ... - Time for GETMDF-GETFORCE 11.000000000000000 - Time getdeltaq 4.0000000000000000 - Time for GETMDF 1231.0000000000000 - Time for GETMDF = 1231.0000000000000 - Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.064518404473738 2.1175174146051221 18.042229576574641 5.5696743037874175 - Writing trajectory into trajectory.xyz ... - HOMO= -5.8538274394796037 LUMO= -3.9981883568235874 - EGAP= 1.8556390826560163 - Lattice vectors: - a= 10.799995700427090 0.0000000000000000 0.0000000000000000 - b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 - c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 - - Inside MDON= 1 and RELAXME= 0 ... - LIBCALLS 4 - KON = 0 ... - Time get H 10.000000000000000 - XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... - Doing XBO ... - Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 - Doing QCONSISTENCY ... - SCF ITER = 1 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.4205850064413328E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 2 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 9.1311928160184852E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 3 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.9522408197791865E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 4 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.9428529829172998E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 5 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.6586674600170834E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 6 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.8270936755555578E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 7 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.2803393166451738E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 8 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 9.1464709270550060E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 9 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.6547561242424891E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 10 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.9237470867069533E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 11 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.6975529295601994E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 12 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.8124484311309317E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 13 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.1622590544367881E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 14 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.6770542346056239E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 15 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.3099688839779411E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 16 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.0290018460912265E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 17 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 8.1187193573528660E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 18 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.4276057006873444E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 19 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 1.0000000000000000 - SCF error (MAXDQ) = 5.1022495743513474E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 20 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.0584271249644033E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 21 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.2331752457759322E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 22 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.5787858653147921E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 23 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.0586960165491774E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 24 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.6446197725450418E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 25 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.3145074711173876E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 26 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.0510662877161181E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 27 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 8.4066917389602480E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 28 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.7253777156217609E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 29 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 1.0000000000000000 - SCF error (MAXDQ) = 5.3812236093797594E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 30 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.3062603833909918E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 31 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.4463623168612401E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 32 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.7583719566237619E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 33 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.2078438264294675E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 34 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.7672654502032259E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 35 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.4146495117550728E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 36 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.1324169502113790E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 37 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 9.0650859707608333E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 38 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 7.2567770703635404E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 39 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.8092575794255197E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 40 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.6505196671375870E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 41 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.7229368454738676E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 42 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.9803867951372354E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 43 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.3859539366455351E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 44 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.9100892689749571E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 45 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.5291399901862235E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 46 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.2241726876638381E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 47 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 9.8003131832058443E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 48 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 7.8458306740358807E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 49 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.2811583712019115E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 50 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.0285432262597851E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 51 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.0257448485903069E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 52 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.2229406254913329E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 53 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.5802394221230429E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 54 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.0657101584831139E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 55 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.6537912816971811E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 56 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.3240182950013946E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 57 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.0600070821098484E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 58 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.4864497651437887E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 59 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.7943068948750351E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 60 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.4395832282949641E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 61 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.3550114625645620E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 62 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.4866889375706478E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 63 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.7915214584339765E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 64 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.2349617712080772E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 65 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.7893846404604119E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 66 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.4326386743590547E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 67 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.1470187022410983E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 68 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 9.1834984061733849E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 69 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 4.0000000000000000 - SCF error (MAXDQ) = 7.3528605426531612E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 70 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.8870130992261238E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 71 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 5.0000000000000000 - SCF error (MAXDQ) = 4.7134274261395603E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 72 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.7737946101401576E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 73 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.0216629198775991E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 74 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.4193047565290726E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 75 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.9430212994109297E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 76 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.5693091270918558E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 77 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.2674128413436847E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 78 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.0237422021219800E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 79 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.2698292658278660E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 80 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.6810112997472970E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 81 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.3967941227028859E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 82 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.3602788046825935E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 83 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.5235592221738443E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 84 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.8469782087370277E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 85 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.3006041516282494E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 86 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.8598900197730472E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 87 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.5025758415276869E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 88 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.2151724071429726E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 89 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 9.8202557197168971E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 90 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.9338757785762937E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 91 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.4155347700989296E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 92 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.1888493501905941E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 93 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.1985304122249545E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 94 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.3988367675874542E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 95 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.7440272276635369E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 96 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.2177815139912127E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 97 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.7906787164179150E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 98 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 5.0000000000000000 - SCF error (MAXDQ) = 1.4507284262776921E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 99 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.1702860902573775E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 100 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 1.0000000000000000 - SCF error (MAXDQ) = 9.5368157815300947E-013 SCF Tol = 9.9999999999999998E-013 - Time for GETMDF-QNEUTRAL QCONSISTENCY 1224.0000000000000 - Getting forces ... - Time for GETMDF-GETFORCE 11.000000000000000 - Time getdeltaq 4.0000000000000000 - Time for GETMDF 1249.0000000000000 - Time for GETMDF = 1249.0000000000000 - Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.100522140146253 2.1321825101923064 18.030171510908211 5.5688493352269139 - Writing trajectory into trajectory.xyz ... - HOMO= -5.8513680577887568 LUMO= -3.9959938633429508 - EGAP= 1.8553741944458060 - Lattice vectors: - a= 10.799995700427090 0.0000000000000000 0.0000000000000000 - b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 - c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 - - Inside MDON= 1 and RELAXME= 0 ... - LIBCALLS 5 - KON = 0 ... - Time get H 11.000000000000000 - XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... - Doing XBO ... - Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 - Doing QCONSISTENCY ... - SCF ITER = 1 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.7201774728291541E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 2 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.1101899992363107E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 3 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.2703223110561765E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 4 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.8406611876397054E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 5 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.2820673766214004E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 6 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.2684494787374998E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 7 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.5987696272783403E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 8 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.1484845127147647E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 9 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.3995327286423560E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 10 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.2438808122222689E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 11 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.7082868433423464E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 12 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.5939286842912033E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 13 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.7713223346026439E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 14 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.1547756222095593E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 15 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.6865596832604801E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 16 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.3270371827589500E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 17 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.0484548120470727E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 18 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.3100026911475666E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 19 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.6026695836551852E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 20 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.2560035373794278E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 21 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.1900168479269695E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 22 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.3438791184225991E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 23 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.6708253866525311E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 24 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.1345831122454584E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 25 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.7068160400368626E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 26 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.3652617055992522E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 27 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.0923514510707832E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 28 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.7417271239509375E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 29 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.9967871603182630E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 30 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.6008018973763285E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 31 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.4837308681433541E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 32 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.5896934407197989E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 33 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.8740660038550914E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 34 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.3011899352720633E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 35 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.8425558725443381E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 36 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.4753615129592390E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 37 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.1813638782776081E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 38 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 9.4596439259575504E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 39 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.5747898931055602E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 40 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.0655508127283042E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 41 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.8570563659922072E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 42 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.8893663711903059E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 43 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.1144906786906290E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 44 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.4940060749933934E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 45 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.9971474141122769E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 46 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.5992810054044071E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 47 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.2806824312150411E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 48 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.0255576565754154E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 49 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 8.2125991118786601E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 50 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.5766271095668571E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 51 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.2665688476949413E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 52 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.2174925773963423E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 53 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.3774042895728940E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 54 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.7046664685670407E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 55 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.1659401827633928E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 56 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.7345285874270644E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 57 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.3890539385386091E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 58 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.1123944654300999E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 59 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 8.9084097876224178E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 60 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.1341785812251146E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 61 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.7133546782495159E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 62 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.5755170763328579E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 63 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.6642944234444030E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 64 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.9345772478706067E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 65 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.3501904866662926E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 66 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8821799674384465E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 67 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5073799985998448E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 68 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2072183253053481E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 69 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.6684060757468160E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 70 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.7432504852481543E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 71 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.2015370616563814E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 72 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.9667336909919868E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 73 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 6.0000000000000000 - SCF error (MAXDQ) = 3.9779135541095911E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 74 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.1858737870038567E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 75 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.5516544432946375E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 76 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.0436474734708554E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 77 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.6367773802983265E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 78 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.3109224816787446E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 79 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.0550793572150496E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 80 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 8.5238371916318556E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 81 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.8865246838356597E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 82 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.5630722251009956E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 83 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.4956038891541539E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 84 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.6332048480858248E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 85 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.9357849484767939E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 86 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.3728907727615933E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 87 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.9178991728097117E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 88 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.5502266137445986E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 89 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.2529866033617054E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 90 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.0126122163001128E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 91 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.1898932080548548E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 92 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.6204819404447335E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 93 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.3541615585572799E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 94 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.3288705953159479E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 95 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.4996450182234184E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 96 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.8318458689113868E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 97 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.2879476091475226E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 98 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.8529622280993863E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 99 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.5036860645523120E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 100 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.2135847882177586E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 101 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 9.7799546239230040E-013 SCF Tol = 9.9999999999999998E-013 - Time for GETMDF-QNEUTRAL QCONSISTENCY 1157.0000000000000 - Getting forces ... - Time for GETMDF-GETFORCE 10.000000000000000 - Time getdeltaq 4.0000000000000000 - Time for GETMDF 1183.0000000000000 - Time for GETMDF = 1183.0000000000000 - Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.140689981285114 2.1486346827288996 18.016748565196199 5.5679125467245383 - Writing trajectory into trajectory.xyz ... - HOMO= -5.8486222229616214 LUMO= -3.9935485430286315 - EGAP= 1.8550736799329899 - Lattice vectors: - a= 10.799995700427090 0.0000000000000000 0.0000000000000000 - b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 - c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 - - Inside MDON= 1 and RELAXME= 0 ... - LIBCALLS 6 - KON = 0 ... - Time get H 10.000000000000000 - XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... - Doing XBO ... - Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 - Doing QCONSISTENCY ... - SCF ITER = 1 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.8824744042301944E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 2 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.2205422699403057E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 3 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.0347495153409998E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 4 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.3804050979397999E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 5 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.6704052233582640E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 6 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.5528729214123747E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 7 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.8104964446925553E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 8 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.3083702062053337E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 9 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 9.6218192322439222E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 10 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.1879117334083809E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 11 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.4435385226847544E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 12 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.1704373993467492E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 13 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.2257732329354916E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 14 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.5145053464248335E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 15 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.9722314394421403E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 16 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.5544613259810269E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 17 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.2298518985409679E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 18 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 9.7589456344193692E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 19 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.7613066297832489E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 20 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.1832648429627213E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 21 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.9325683758150163E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 22 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.9387919029465479E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 23 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.1476198355973040E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 24 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.5168104502704125E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 25 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.0132917057491539E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 26 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.6110336032104655E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 27 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.2894639597860191E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 28 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.0322719518951473E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 29 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.2649354362640537E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 30 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.6180533133675112E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 31 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.2997488038108997E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 32 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.2443004928394146E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 33 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.3991981949199612E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 34 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.7224610774645441E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 35 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.1805106538153041E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 36 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.7464795423194346E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 37 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.3988644689266749E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 38 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.1204519061447371E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 39 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.9746023856918100E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 40 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.1885434760332600E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 41 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.7579745926794601E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 42 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.6121280883326676E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 43 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.6943284498214268E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 44 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.9591842887199959E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 45 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.3703405727104609E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 46 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.8986795868869422E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 47 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.5208792736309817E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 48 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.2182599928856064E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 49 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 9.7585969749403034E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 50 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.8169423600726873E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 51 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.2616497320533426E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 52 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.0158299735869605E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 53 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.0179004789919759E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 54 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.2185319298605464E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 55 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.5782136203744699E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 56 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.0652970444956509E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 57 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.6544298153675641E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 58 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.3253085295872324E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 59 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.0616666878959791E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 60 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.5047497933032901E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 61 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.8130001640298588E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 62 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.4577991015491989E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 63 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.3721959386289200E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 64 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.5025424782730852E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 65 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.8058901868632802E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 66 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.2478188199670512E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 67 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 5.0000000000000000 - SCF error (MAXDQ) = 1.8007648705520296E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 68 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.4426246863763481E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 69 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.1557204082635053E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 70 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 9.2588381406244480E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 71 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.4175154907152319E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 72 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.9424021259246729E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 73 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.7608805786580888E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 74 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.8142755620640401E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 75 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.0557223418270496E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 76 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.4481550120469819E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 77 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.9613000112883583E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 78 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.5714873846661703E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 79 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.2590750664287498E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 80 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.0086353974259055E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 81 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 8.0820017345217821E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 82 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.4757532669545981E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 83 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.2034709874249074E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 84 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.2045145143276841E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 85 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.3979707936282466E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 86 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.7466029450806673E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 87 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.2199908578102168E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 88 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.7947532349182893E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 89 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.4506396084357220E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 90 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.1724066162344116E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 91 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 9.4716456899845980E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 92 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.6552097993953794E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 93 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.1951554997108360E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 94 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.0069948187569935E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 95 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.0549785751409217E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 96 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.2820413053968878E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 97 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.6489921367556235E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 98 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.1408430583846894E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 99 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.7345014313718821E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 100 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.4017675908917226E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 101 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.1283196599265466E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 102 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 9.1737728524776685E-013 SCF Tol = 9.9999999999999998E-013 - Time for GETMDF-QNEUTRAL QCONSISTENCY 1251.0000000000000 - Getting forces ... - Time for GETMDF-GETFORCE 12.000000000000000 - Time getdeltaq 4.0000000000000000 - Time for GETMDF 1277.0000000000000 - Time for GETMDF = 1277.0000000000000 - Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.185008458301187 2.1668798968981102 18.001969159635813 5.5668613809083443 - Writing trajectory into trajectory.xyz ... - HOMO= -5.8455898162715929 LUMO= -3.9908521874271989 - EGAP= 1.8547376288443940 - Lattice vectors: - a= 10.799995700427090 0.0000000000000000 0.0000000000000000 - b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 - c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 - - Inside MDON= 1 and RELAXME= 0 ... - LIBCALLS 7 - KON = 0 ... - Time get H 10.000000000000000 - XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... - Doing XBO ... - Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 - Doing QCONSISTENCY ... - SCF ITER = 1 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.8939869375197871E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 2 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.2348265129210834E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 3 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 8.1796093418031735E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 4 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.5147970583337980E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 5 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.7891682211974587E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 6 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.6547652568864599E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 7 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.8962536690965148E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 8 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.3796179705063416E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 9 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.0208445622330586E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 10 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.6678458410861516E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 11 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.8343887245504433E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 12 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.4876803315063718E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 13 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.4826428578638158E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 14 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.7221163107382651E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 15 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.1398051344090341E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 16 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.6895834577823621E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 17 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.3387249255147893E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 18 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.0635678166703855E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 19 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 8.4670165469535874E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 20 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.7511254836061241E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 21 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.3893901860613269E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 22 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.3062148503247855E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 23 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.4430935748730462E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 24 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.7543953978304003E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 25 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.2043110139424726E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 26 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.7646021533757050E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 27 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.4129166143739269E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 28 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.1315096641872913E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 29 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 9.0626272639671157E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 30 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.2592315196740032E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 31 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.8151080306600988E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 32 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.6585204960258864E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 33 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.7321208450347143E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 34 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.9900377669367373E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 35 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.3955643566608842E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 36 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.9193179097154456E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 37 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.5377729667420681E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 38 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.2320902724738403E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 39 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 9.8718138108466746E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 40 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.9096061411654262E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 41 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.3374684855510566E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 42 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.0778455484845608E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 43 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.0686062074968277E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 44 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.2599748522876837E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 45 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.6120719032185491E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 46 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.0929473243391783E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 47 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.6770024369172631E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 48 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.3437281798367451E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 49 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.0766917579729807E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 50 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 8.6272765376094185E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 51 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.9128704316412382E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 52 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.5391814468563894E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 53 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.4384895758753373E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 54 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.5565359102207594E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 55 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.8498496895679182E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 56 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.2835967117273981E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 57 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.8298659920645832E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 58 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.4662975500456810E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 59 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.1749725414844647E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 60 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 9.4153298491050919E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 61 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.5447881275891859E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 62 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.0459073303320565E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 63 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.8448260958622313E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 64 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.8823777526175718E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 65 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.1111551113127689E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 66 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.4931539055472740E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 67 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.9979142784620763E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 68 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.6010641701313943E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 69 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.2830501106009251E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 70 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.0282243945169967E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 71 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 8.2401374612572909E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 72 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.6035266144126581E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 73 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.2920290372071577E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 74 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.2410697176364920E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 75 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.3988811765084392E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 76 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.7239543953783141E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 77 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.1830670604572333E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 78 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.7496226689672767E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 79 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.4022250027778682E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 80 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.1236944708059582E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 81 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 9.0061069712987774E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 82 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.2183148347448878E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 83 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.7859939062154808E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 84 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.6365800088210563E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 85 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.7167824373796066E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 86 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.9788616018322500E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 87 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.3876012278378766E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 88 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.9181212174146367E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 89 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.5507817252569112E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 90 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.2534195903413092E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 91 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.0125900118396203E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 92 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.1905593418696299E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 93 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.6238126095186090E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 94 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.3547166700695925E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 95 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.3337555766242986E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 96 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.5016434196677437E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 97 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.8309576904916867E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 98 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.2932766796657233E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 99 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.8535173396116988E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 100 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.5006884623858241E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 101 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.2186918141310343E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 102 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 9.8543395665728895E-013 SCF Tol = 9.9999999999999998E-013 - Time for GETMDF-QNEUTRAL QCONSISTENCY 1252.0000000000000 - Getting forces ... - Time for GETMDF-GETFORCE 11.000000000000000 - Time getdeltaq 4.0000000000000000 - Time for GETMDF 1277.0000000000000 - Time for GETMDF = 1277.0000000000000 - Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.233462397626681 2.1869245251667304 17.985842659813542 5.5656930380440146 - Writing trajectory into trajectory.xyz ... - HOMO= -5.8422707287066258 LUMO= -3.9879045853794040 - EGAP= 1.8543661433272218 - Lattice vectors: - a= 10.799995700427090 0.0000000000000000 0.0000000000000000 - b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 - c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 - - Inside MDON= 1 and RELAXME= 0 ... - LIBCALLS 8 - KON = 0 ... - Time get H 11.000000000000000 - XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... - Doing XBO ... - Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 - Doing QCONSISTENCY ... - SCF ITER = 1 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.7538191296780914E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 2 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.1517290873994668E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 3 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.6908405806839220E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 4 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.2304625537944460E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 5 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.6263749074008089E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 6 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.5637603441257539E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 7 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.8472664530098104E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 8 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.3549058906421330E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 9 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.0098909173874571E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 10 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.6340257908880105E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 11 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.8402760762499284E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 12 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.5126394746275444E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 13 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.5151206122230327E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 14 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.7558781598369109E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 15 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.1716919774483756E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 16 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.7181815887967744E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 17 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.3635832091085653E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 18 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.0847416984405278E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 19 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 8.6449153380074861E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 20 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.8991703319420949E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 21 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.5117550745054089E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 22 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.4068571882105445E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 23 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.5255712605319900E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 24 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.8218063525820014E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 25 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.2592974316504311E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 26 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.8093862761414670E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 27 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.4493493905254340E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 28 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.1611221494289836E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 29 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 9.3031503753948641E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 30 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.4544862096459497E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 31 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.9735448156850168E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 32 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.7870360599944206E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 33 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.8363351795300815E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 34 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.0745250134689428E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 35 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.4640441385059830E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 36 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.9748127717544861E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 37 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.5827376165233886E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 38 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.2685174148874268E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 39 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.0166880095585640E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 40 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 8.1485850400575544E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 41 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.5309983576788966E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 42 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.2345524004238086E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 43 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.1954831053736541E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 44 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.3626895801219803E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 45 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.6952178022732198E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 46 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.1602462552117174E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 47 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.7314698430581643E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 48 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.3878065008299245E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 49 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.1123597776219185E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 50 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.9158760596674824E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 51 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 5.0000000000000000 - SCF error (MAXDQ) = 7.1463646111880053E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 52 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.7280773013701491E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 53 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.5912943003045825E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 54 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.6801364844407658E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 55 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.9498199216604348E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 56 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.3644470159567277E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 57 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.8952510227876473E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 58 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.5191709445971924E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 59 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.2177236996535612E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 60 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 9.7610155513905283E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 61 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.8242570200615091E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 62 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.2718379378878808E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 63 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.0274722163123897E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 64 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.0300225379041876E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 65 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.2304912078728876E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 66 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.5896007560533008E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 67 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.0758832430800567E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 68 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.6640679945112424E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 69 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.3339660487332594E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 70 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.0693577134901489E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 71 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 8.5725759824129000E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 72 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.8720407142564000E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 73 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.5091398110107548E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 74 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.4164871759733160E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 75 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.5405611775729540E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 76 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.8383806416343305E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 77 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.2754309547678986E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 78 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.8242318766681365E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 79 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.4625256561373590E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 80 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.1724976545224308E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 81 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 9.3993257621605153E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 82 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.5357275974852200E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 83 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.0419669267730569E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 84 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.8437920341370955E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 85 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.8842262739535727E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 86 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.1137759037846990E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 87 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.4967583556190220E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 88 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.0020873847670373E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 89 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.6043610884253212E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 90 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.2871037569084365E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 91 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.0328626842692756E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 92 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 8.2773787823953171E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 93 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.6298078138515848E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 94 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.3232973584727006E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 95 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.2906789232688425E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 96 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.4712233087930144E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 97 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.8074209623696333E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 98 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.2762902673889585E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 99 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.8338663920758336E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 100 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.4847012508312218E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 101 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.2009282457370318E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 102 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 9.7211128036178707E-013 SCF Tol = 9.9999999999999998E-013 - Time for GETMDF-QNEUTRAL QCONSISTENCY 1252.0000000000000 - Getting forces ... - Time for GETMDF-GETFORCE 12.000000000000000 - Time getdeltaq 4.0000000000000000 - Time for GETMDF 1279.0000000000000 - Time for GETMDF = 1279.0000000000000 - Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.286034863894670 2.2087753139930353 17.968379390330966 5.5644044798292827 - Writing trajectory into trajectory.xyz ... - HOMO= -5.8386648650799913 LUMO= -3.9847055268491474 - EGAP= 1.8539593382308439 - Lattice vectors: - a= 10.799995700427090 0.0000000000000000 0.0000000000000000 - b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 - c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 - - Inside MDON= 1 and RELAXME= 0 ... - LIBCALLS 9 - KON = 0 ... - Time get H 11.000000000000000 - XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... - Doing XBO ... - Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 - Doing QCONSISTENCY ... - SCF ITER = 1 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.4741268363969606E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 2 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 9.7833792210610948E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 3 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.6091395307876777E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 4 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.5502478017422909E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 5 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.1944090647053613E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 6 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.2861843014021499E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 7 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.6664151039131880E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 8 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.2352061928491143E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 9 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 9.2928165855843403E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 10 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 7.0810968413548281E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 11 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.4537861556847034E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 12 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.2374217326690555E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 13 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.3156498551911717E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 14 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.6089489572456159E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 15 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.0618999523280834E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 16 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.6351190091468126E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 17 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.3000861627188165E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 18 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 1.0000000000000000 - SCF error (MAXDQ) = 1.0357848881770160E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 19 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.2648394754913923E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 20 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.6024736231851122E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 21 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.2791441849331378E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 22 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.2238761513546663E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 23 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.3812576439640196E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 24 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.7077630366800776E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 25 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.1690391606599135E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 26 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.7378710955640031E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 27 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.3926368015892976E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 28 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.1161197842612935E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 29 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 8.9458835474953702E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 30 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 7.1707624105243895E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 31 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.7481717941065824E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 32 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.6079842581647767E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 33 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.6940690584241764E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 34 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.9614800216570814E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 35 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.3742156307626772E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 36 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.9034323741617953E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 37 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.5260174397457860E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 38 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.2234478314887554E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 39 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 9.8087737709917633E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 40 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 7.8640607537039386E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 41 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.3049493781441868E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 42 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.0549719454728859E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 43 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.0528279487972441E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 44 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.2493749024808949E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 45 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.6052156476552568E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 46 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.0887656337897909E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 47 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.6747035691544454E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 48 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.3427291478684822E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 49 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.0765671487611428E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 50 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 8.6316979341916067E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 51 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.9207585440267394E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 52 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.5489854933199467E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 53 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.4491379913580431E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 54 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.5673096032695639E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 55 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.8602776147579334E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 56 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.2933924093138103E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 57 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.8388705447236475E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 58 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.4744384824183498E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 59 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.1822364864855217E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 60 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 9.4795171712291904E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 61 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 7.6009920579878099E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 62 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.0947713542702786E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 63 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.8870483215779359E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 64 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.9186864864149129E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 65 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.1422282553705827E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 66 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.5196269515248559E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 67 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.0204080630747967E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 68 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.6201116004310734E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 69 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.2991292486219663E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 70 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.0417651186145349E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 71 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.3536733086475579E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 72 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.6988481428609248E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 73 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.3718740566921497E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 74 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.3078096645388086E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 75 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.4545744043157356E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 76 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.7702129479223458E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 77 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.2215340678144457E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 78 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.7815393604792007E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 79 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.4287349081598677E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 80 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.1457435000750138E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 81 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 9.1881613428768105E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 82 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 7.3694161883963716E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 83 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.9104499072759609E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 84 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.7397197278087333E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 85 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 4.0000000000000000 - SCF error (MAXDQ) = 3.8003600266733883E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 86 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.0483171542527998E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 87 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.4445334645406547E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 88 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.9613644042237866E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 89 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.5735857061827119E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 90 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.2606138355408802E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 91 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.0109912906841600E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 92 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.1177287114542196E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 93 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.5130123516610183E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 94 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.2193804833677859E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 95 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.1902037395402658E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 96 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.3502089991088724E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 97 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.6960655929997301E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 98 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.1571633368466792E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 99 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.7303936061807690E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 100 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.3944401189291966E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 101 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.1204370764517080E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 102 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.9839247152667667E-013 SCF Tol = 9.9999999999999998E-013 - Time for GETMDF-QNEUTRAL QCONSISTENCY 1244.0000000000000 - Getting forces ... - Time for GETMDF-GETFORCE 11.000000000000000 - Time getdeltaq 4.0000000000000000 - Time for GETMDF 1270.0000000000000 - Time for GETMDF = 1270.0000000000000 - Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.342707097538767 2.2324393466062808 17.949590649200296 5.5629924336733385 - Writing trajectory into trajectory.xyz ... - HOMO= -5.8347721485502806 LUMO= -3.9812548071252101 - EGAP= 1.8535173414250705 - Lattice vectors: - a= 10.799995700427090 0.0000000000000000 0.0000000000000000 - b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 - c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 - - Inside MDON= 1 and RELAXME= 0 ... - LIBCALLS 10 - KON = 0 ... - Time get H 10.000000000000000 - XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... - Doing XBO ... - Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 - Doing QCONSISTENCY ... - SCF ITER = 1 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.0790271097165238E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 2 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 7.2950453553326522E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 3 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.0263012033358034E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 4 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.5311780064590792E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 5 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.5289273241348997E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 6 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.8445121560959343E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 7 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.3680027722346999E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 8 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.0297237432597139E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 9 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.8501603059732972E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 10 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.0487062280212278E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 11 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.7015116120574518E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 12 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.6801381741513595E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 13 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.8967545554481333E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 14 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.2901172432643335E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 15 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.8166812873565696E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 16 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.4448988313797706E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 17 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.1515122609795370E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 18 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 9.1910613253309847E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 19 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 7.3446190348880336E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 20 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.8743116249759808E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 21 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.7014871378037171E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 22 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.7647217734804173E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 23 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.0157535469310659E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 24 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.4164801556869620E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 25 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.9367080037246964E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 26 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.5524417000145618E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 27 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.2445695376950283E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 28 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 9.9784385645396156E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 29 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.0008421114996509E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 30 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.4155091148432319E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 31 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.1445022837270926E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 32 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.1254214346864160E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 33 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.3082853181376493E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 34 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.6530475754071858E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 35 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.1276143631343558E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 36 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.7062606623152732E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 37 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.3683637811734428E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 38 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 5.0000000000000000 - SCF error (MAXDQ) = 1.0973896467092459E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 39 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 8.8008131537975487E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 40 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.0580884470317073E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 41 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.6604836196072483E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 42 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.5396460923718962E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 43 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.6407628445367379E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 44 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.9198776840821949E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 45 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.3417406613823744E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 46 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.8780833088705151E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 47 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.5062351921280026E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 48 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.2080159805805124E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 49 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 9.6884543721031946E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 50 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.7703106171611580E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 51 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.2319541749289442E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 52 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.9981837335622004E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 53 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.0086894470547918E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 54 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.2151020734616509E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 55 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.5786308865960450E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 56 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.0681693246871191E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 57 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.6587663465017499E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 58 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 1.0000000000000000 - SCF error (MAXDQ) = 1.3304146673220885E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 59 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.0670657024647312E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 60 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 8.5584925813009249E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 61 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.8644465667233590E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 62 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 4.0000000000000000 - SCF error (MAXDQ) = 5.5057627346144500E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 63 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.4160273215965162E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 64 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 4.0000000000000000 - SCF error (MAXDQ) = 3.5419966959437943E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 65 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.8409810060026075E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 66 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.2787107756272462E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 67 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.8277455104964702E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 68 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.4660377356534582E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 69 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.1759120344123630E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 70 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 9.4320840027251052E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 71 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.5655082198977652E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 72 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.0685279024141892E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 73 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.8677128994256691E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 74 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.9045300326279175E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 75 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.1319435933596651E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 76 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.5122792735032817E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 77 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.0152213231483529E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 78 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.6165735416961979E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 79 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.2967182883016903E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 80 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.0401945971239002E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 81 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.3442364129382440E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 82 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 1.0000000000000000 - SCF error (MAXDQ) = 6.6942229537403364E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 83 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.3695492496785846E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 84 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.3070436106518173E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 85 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.4548586214100396E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 86 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.7725599593964034E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 87 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.2229773577464584E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 88 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.7834622667578515E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 89 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.4321210883849744E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 90 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.1479706074624119E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 91 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 9.2130747475493990E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 92 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.3865358274360915E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 93 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.9310334421525113E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 94 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.7544190806547704E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 95 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 1.0000000000000000 - SCF error (MAXDQ) = 3.8211656061548638E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 96 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.0635494141506570E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 97 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.4609203563841220E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 98 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.9693136010801027E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 99 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.5742962489184720E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 100 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.2618794897889529E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 101 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.0149658891123181E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 102 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.1135098639606440E-013 SCF Tol = 9.9999999999999998E-013 - Time for GETMDF-QNEUTRAL QCONSISTENCY 1246.0000000000000 - Getting forces ... - Time for GETMDF-GETFORCE 12.000000000000000 - Time getdeltaq 2.0000000000000000 - Time for GETMDF 1270.0000000000000 - Time for GETMDF = 1270.0000000000000 - Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.403458447068978 2.2579240023078606 17.929488723261116 5.5614533974188864 - Writing trajectory into trajectory.xyz ... - HOMO= -5.8305925254899469 LUMO= -3.9775522313753617 - EGAP= 1.8530402941145852 - Lattice vectors: - a= 10.799995700427090 0.0000000000000000 0.0000000000000000 - b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 - c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 - - Inside MDON= 1 and RELAXME= 0 ... - LIBCALLS 11 - KON = 0 ... - Time get H 11.000000000000000 - XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... - Doing XBO ... - Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 - Doing QCONSISTENCY ... - SCF ITER = 1 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.0244023134472524E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 2 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.2650637906618272E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 3 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.0769206863119347E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 4 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.2592941704819847E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 5 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.6856318884768129E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 6 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.2753381066807901E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 7 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 9.7646914333582302E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 8 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 7.5507362349624962E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 9 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.8860079308153956E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 10 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.6180372826865046E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 11 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.6417651271625218E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 12 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.8833781997184005E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 13 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.2900105638723467E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 14 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.8231017981817921E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 15 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.4540518993211293E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 16 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.1613320634484836E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 17 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 9.2852876740101564E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 18 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 7.4299417841539039E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 19 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.9489658529088274E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 20 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.7653933324065534E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 21 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.8186337832035733E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 22 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.0607786924985447E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 23 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.4538175665833606E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 24 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.9675134181884602E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 25 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.5777643225023397E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 26 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.2653289147568358E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 27 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.0148281065269771E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 28 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.1395883915202916E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 29 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.5287218486975718E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 30 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.2367978187195519E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 31 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.2006112885850655E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 32 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.3695048713422437E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 33 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.7028690137154143E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 34 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.1681436230824858E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 35 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.7392193853993376E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 36 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.3951577650939129E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 37 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.1191658311204833E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 38 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.9777479739261423E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 39 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 7.2018151420216725E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 40 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.7772075101603093E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 41 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.6344188731062275E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 42 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.7176955824946845E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 43 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.9823155101027510E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 44 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.3924039793676855E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 45 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.9191838118715054E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 46 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.5395712726906652E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 47 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.2350490985468809E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 48 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 9.9076297610523056E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 49 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.9479762105094665E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 50 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.3759446389255459E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 51 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.1148591140304234E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 52 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.1032151454345467E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 53 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.2916683601058594E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 54 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.6406378861310031E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 55 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.1183764520316117E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 56 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.6994126772473805E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 57 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.3633150164338304E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 58 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.0936910488368312E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 59 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.7739373544337695E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 60 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 7.0387513595449036E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 61 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.6467579501173759E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 62 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.5300476703147297E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 63 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.6341991638266791E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 64 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.9155160508054223E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 65 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.3389801206974425E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 66 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.8764410025795542E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 67 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.5053793767094703E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 68 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.2077097100160472E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 69 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 9.6889896106233664E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 70 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.7730555325672412E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 71 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.2360228092472880E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 72 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.0030468656814264E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 73 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.0138137258338702E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 74 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.2201397104358875E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 75 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.5834689942882960E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 76 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.0727619620686255E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 77 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.6629786436794802E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 78 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.3341328042315581E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 79 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.0703415931345717E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 80 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.5884632738952860E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 81 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.8896666149953489E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 82 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.5281335065160420E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 83 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.4345194183392778E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 84 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.5586644742124918E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 85 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.8553825970334401E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 86 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.2919000031151882E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 87 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.8375745369780816E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 88 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.4743539722417154E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 89 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.1830314505800743E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 90 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 9.4872998346318127E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 91 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 7.6194606180024493E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 92 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.0997873418955351E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 93 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.8987480738560407E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 94 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.9390712913700554E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 95 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.1552538359846949E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 96 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.5321966745650570E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 97 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.0317081350640365E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 98 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.6344703368531555E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 99 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.3049561431444090E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 100 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.0540457395791236E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 101 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.3888451740676828E-013 SCF Tol = 9.9999999999999998E-013 - Time for GETMDF-QNEUTRAL QCONSISTENCY 1237.0000000000000 - Getting forces ... - Time for GETMDF-GETFORCE 12.000000000000000 - Time getdeltaq 4.0000000000000000 - Time for GETMDF 1264.0000000000000 - Time for GETMDF = 1264.0000000000000 - Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.468266296797687 2.2852369122191525 17.908086904279639 5.5597836445870916 - Writing trajectory into trajectory.xyz ... - HOMO= -5.8261259707631750 LUMO= -3.9735976195725402 - EGAP= 1.8525283511906347 - Lattice vectors: - a= 10.799995700427090 0.0000000000000000 0.0000000000000000 - b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 - c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 - - Inside MDON= 1 and RELAXME= 0 ... - LIBCALLS 12 - KON = 0 ... - Time get H 10.000000000000000 - XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... - Doing XBO ... - Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 - Doing QCONSISTENCY ... - SCF ITER = 1 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.6101827632020189E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 2 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.6170403096543726E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 3 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 1.0000000000000000 - SCF error (MAXDQ) = 1.9294762716841607E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 4 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.4443472120317935E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 5 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.0956219536546463E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 6 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.4050124189150033E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 7 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.5084142790139410E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 8 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.0783267753939931E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 9 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.9867833076612236E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 10 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.1450831826895786E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 11 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.4905653945972439E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 12 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.9781355887582563E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 13 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.5747692383882850E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 14 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.2558932485173813E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 15 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.0029647244591544E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 16 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 8.0647831566693640E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 17 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.4838450617887844E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 18 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.2099907784430854E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 19 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.1847101543091014E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 20 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.3601804137806113E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 21 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.6975037056731210E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 22 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.1651540053957419E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 23 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.7376470597740834E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 24 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.3944225413231592E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 25 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.1189166343905654E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 26 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 8.9779953065249885E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 27 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.2035259039981980E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 28 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.7796197980852781E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 29 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.6370842816667590E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 30 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.7203569671628856E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 31 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.9848316394076591E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 32 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.3947043810146340E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 33 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.9212403725710203E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 34 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.5413804790309626E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 35 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.2366215340620101E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 36 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 9.9211688420197675E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 37 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 4.0000000000000000 - SCF error (MAXDQ) = 7.9595436219825899E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 38 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.3857645771214777E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 39 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.1231505038273895E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 40 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.1101798342602081E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 41 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.2974943131591772E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 42 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.6454938906184111E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 43 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.1224083890380996E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 44 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.7027486776122203E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 45 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.3660655717728787E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 46 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.0959528906617777E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 47 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 8.7924818981122144E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 48 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.0539169394479018E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 49 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.6591147767903749E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 50 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.5401024051372474E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 51 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.6423530413998151E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 52 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.9221163488912794E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 53 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.3442929375505628E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 54 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.8807259305475554E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 55 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.5088216009928601E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 56 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.2104569790949427E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 57 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 9.7109016383711833E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 58 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 7.7905584205950618E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 59 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.2499512232250254E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 60 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.0139905560797615E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 61 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 1.0000000000000000 - SCF error (MAXDQ) = 4.0224330533078501E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 62 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.2269442673538151E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 63 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.5887803012381028E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 64 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.0768127217962729E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 65 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.6660790524980484E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 66 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.3365881734728191E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 67 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.0722482901570629E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 68 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.6017704070684431E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 69 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.9005845482195127E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 70 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.5357052275439855E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 71 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.4408721144861829E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 72 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.5624836414172023E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 73 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.8579028032993392E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 74 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.2926616161100810E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 75 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.8391443923349016E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 76 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.4752910004744990E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 77 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.1835310509411556E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 78 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 9.4943608530684287E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 79 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 7.6166850604408864E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 80 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.1095573045122364E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 81 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.9008797020633210E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 82 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.9313441391186643E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 83 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.1535662969872646E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 84 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.5296875705294042E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 85 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.0305312986579338E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 86 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.6286305637436271E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 87 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.3055334591172141E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 88 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.0467182676165976E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 89 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.4010576273385595E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 90 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.7339467335614245E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 91 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.4078963529491375E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 92 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.3391956694449618E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 93 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.4812153160146408E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 94 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.7964297544258443E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 95 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.2446489111871415E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 96 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.8003376567321538E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 97 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.4395151737289780E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 98 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.1635137298071641E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 99 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 9.2792440398170584E-013 SCF Tol = 9.9999999999999998E-013 - Time for GETMDF-QNEUTRAL QCONSISTENCY 1213.0000000000000 - Getting forces ... - Time for GETMDF-GETFORCE 11.000000000000000 - Time getdeltaq 5.0000000000000000 - Time for GETMDF 1239.0000000000000 - Time for GETMDF = 1239.0000000000000 - Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.537105990300592 2.3143859114247722 17.885399505578739 5.5579792301810338 - Writing trajectory into trajectory.xyz ... - HOMO= -5.8213724934158764 LUMO= -3.9693908117964840 - EGAP= 1.8519816816193924 - Lattice vectors: - a= 10.799995700427090 0.0000000000000000 0.0000000000000000 - b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 - c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 - - Inside MDON= 1 and RELAXME= 0 ... - LIBCALLS 13 - KON = 0 ... - Time get H 10.000000000000000 - XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... - Doing XBO ... - Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 - Doing QCONSISTENCY ... - SCF ITER = 1 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.9380658018798336E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 2 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.4534066900638880E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 3 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.8950121011903640E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 4 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.9096509381832938E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 5 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.2804414621876425E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 6 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.7389532735038244E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 7 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.0758550223405372E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 8 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.3040060246735123E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 9 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.1047781157944598E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 10 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.2782047521685556E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 11 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.6977485263702796E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 12 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.2825306380626067E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 13 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 9.8023583692041782E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 14 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.5655294825338615E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 15 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.8862389608949073E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 16 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.6095717437077965E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 17 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.6286115361106042E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 18 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.8681836639510294E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 19 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.2744528179519108E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 20 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.8081864376240375E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 21 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.4403307733834581E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 22 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.1490596796726038E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 23 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 9.2357541103815777E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 24 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.4216409906568970E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 25 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.9606237803322415E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 26 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.7852920053159664E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 27 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.8405667499574747E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 28 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.0816682270451423E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 29 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.4723218479127951E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 30 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.9832208271175489E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 31 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.5907342174603656E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 32 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.2758351815023161E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 33 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.0232202893867282E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 34 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.2059059924866062E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 35 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.5806754556696490E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 36 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.2771999747847076E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 37 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.2318239334981911E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 38 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.3934677778901801E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 39 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.7211518482950225E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 40 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.1820019324714224E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 41 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.7496491766522126E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 42 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.4078980692389109E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 43 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.1386345288855182E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 44 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 9.2085606251401941E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 45 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.4472972455552622E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 46 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.0229562781621837E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 47 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.8711184641447858E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 48 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.9396614304187949E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 49 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.1864218930088839E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 50 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.5772973200055560E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 51 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 4.0000000000000000 - SCF error (MAXDQ) = 2.0847042980776109E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 52 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.6863402785283199E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 53 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.3641694440735819E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 54 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.1036083491511306E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 55 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.9286668059074259E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 56 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 7.2241074233758695E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 57 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.8453214490938876E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 58 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.7299937300238071E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 59 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.8277154779109424E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 60 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.0977604925652713E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 61 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.5071801301734808E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 62 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.0293324798359436E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 63 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.6426674465108704E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 64 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.3297685175217566E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 65 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.0765468516638066E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 66 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.7160656470075537E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 67 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.0572947485914028E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 68 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.7145554954729505E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 69 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.6277526255522616E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 70 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 5.0000000000000000 - SCF error (MAXDQ) = 3.7477632108817716E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 71 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.0354441182822711E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 72 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.4586344071764188E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 73 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.9915613602705662E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 74 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.6133350211333664E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 75 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.3070178273011379E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 76 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 5.0000000000000000 - SCF error (MAXDQ) = 1.0590306409596906E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 77 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.5802920324340448E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 78 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.9527716917150428E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 79 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.6343485432819307E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 80 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.5655257352450462E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 81 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.7013170306465781E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 82 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.0000446571420980E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 83 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.4318880242901741E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 84 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.9716339672015692E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 85 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.5980661238756966E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 86 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.2960299500264227E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 87 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.0509260128799269E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 88 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 8.5209617139980764E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 89 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.8968164512739349E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 90 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.6017412930486898E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 91 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.5383696800627149E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 92 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.6861624863604447E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 93 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.9920510513647969E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 94 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.4277246879478298E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 95 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.9714230248268905E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 96 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.6037171590710386E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 97 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.2961853812498703E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 98 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.0582645870726992E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 99 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 8.4909856923331972E-013 SCF Tol = 9.9999999999999998E-013 - Time for GETMDF-QNEUTRAL QCONSISTENCY 1221.0000000000000 - Getting forces ... - Time for GETMDF-GETFORCE 11.000000000000000 - Time getdeltaq 4.0000000000000000 - Time for GETMDF 1246.0000000000000 - Time for GETMDF = 1246.0000000000000 - Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.609950749620715 2.3453789870091533 17.861441879155276 5.5560359970604951 - Writing trajectory into trajectory.xyz ... - HOMO= -5.8163321427609969 LUMO= -3.9649316739067570 - EGAP= 1.8514004688542398 - Lattice vectors: - a= 10.799995700427090 0.0000000000000000 0.0000000000000000 - b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 - c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 - - Inside MDON= 1 and RELAXME= 0 ... - LIBCALLS 14 - KON = 0 ... - Time get H 11.000000000000000 - XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... - Doing XBO ... - Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 - Doing QCONSISTENCY ... - SCF ITER = 1 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 9.7526362801672040E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 2 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.9767182338175129E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 3 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.6687462576698859E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 4 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.2567261495776147E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 5 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.3917972545074431E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 6 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.6116279022796505E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 7 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.3498059585010971E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 8 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.4636238048368906E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 9 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.5576726717113640E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 10 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 5.0000000000000000 - SCF error (MAXDQ) = 1.8986151009092733E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 11 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.4170302955052172E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 12 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.0634610614324025E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 13 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.0258254788634353E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 14 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.0909234998240969E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 15 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.6481028350586762E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 16 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.5662889261600661E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 17 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.7506282271883009E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 18 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.1322022606296009E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 19 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.6607195903683980E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 20 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.2993120048987450E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 21 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.0208198917394107E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 22 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.0513341306209796E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 23 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.3728366497262101E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 24 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.0606776766937145E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 25 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.0305495709880290E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 26 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.2186531707667498E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 27 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.5764414138818026E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 28 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.0667717044453582E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 29 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.6610758182267205E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 30 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.3372679333878423E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 31 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.0781902061163251E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 32 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.7045154828491178E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 33 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.0355537340471841E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 34 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.6924076119457823E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 35 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.6098213335454830E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 36 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.7577613265504795E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 37 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.0750689650194118E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 38 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.5150615712288271E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 39 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 1.0000000000000000 - SCF error (MAXDQ) = 2.0561040414701637E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 40 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.6802492475154196E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 41 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.3726492542609492E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 42 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.1210475336920211E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 43 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 9.1534617885358216E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 44 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.4723847443003422E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 45 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.0990056782728175E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 46 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.9773261401320212E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 47 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.0614447693876343E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 48 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.3137564470209213E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 49 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.7034818605997657E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 50 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.2054409742899850E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 51 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.7990450018601223E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 52 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.4674644388534830E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 53 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.1969506941156283E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 54 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 5.0000000000000000 - SCF error (MAXDQ) = 9.7627189665772107E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 55 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.9626032434276794E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 56 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.4942892175068323E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 57 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.2966561137068879E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 58 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.3198373766983877E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 59 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.5231518813461093E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 60 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.8733909696043725E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 61 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.3480003497056146E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 62 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.9201074064056911E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 63 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.5701566713488546E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 64 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.2839536100983651E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 65 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.0498962810245871E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 66 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.5849749531519137E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 67 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 7.0196037871284034E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 68 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.7396509767215775E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 69 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.6929737873568911E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 70 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.8370795429898408E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 71 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.1371161224313937E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 72 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.5648583257265045E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 73 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.0969659342284785E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 74 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.7144197173024622E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 75 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.4015466565098222E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 76 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.1457768067657526E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 77 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 9.3664520584013644E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 78 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.6573414276026597E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 79 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.2599925243489452E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 80 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.1164517067547877E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 81 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.1825987118215835E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 82 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.4188873954121846E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 83 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.7944424552117653E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 84 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.2846058378434009E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 85 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.8671508783540958E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 86 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.5259016272750614E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 87 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.2473688748571021E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 88 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.0197065414274675E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 89 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.3317797106019498E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 90 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.8121064344950355E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 91 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.5707660706616480E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 92 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.5488057764941914E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 93 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.7182479317721118E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 94 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.0366820169547282E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 95 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.4843460622037128E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 96 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.0297097336197112E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 97 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.6564527527407336E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 98 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.3533618670180658E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 99 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.1097789354153065E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 100 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 9.0327745283502736E-013 SCF Tol = 9.9999999999999998E-013 - Time for GETMDF-QNEUTRAL QCONSISTENCY 1224.0000000000000 - Getting forces ... - Time for GETMDF-GETFORCE 11.000000000000000 - Time getdeltaq 5.0000000000000000 - Time for GETMDF 1251.0000000000000 - Time for GETMDF = 1251.0000000000000 - Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.686771590638671 2.3782242186242653 17.836230433088293 5.5539495829127059 - Writing trajectory into trajectory.xyz ... - HOMO= -5.8110050148531647 LUMO= -3.9602201035765905 - EGAP= 1.8507849112765742 - Lattice vectors: - a= 10.799995700427090 0.0000000000000000 0.0000000000000000 - b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 - c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 - - Inside MDON= 1 and RELAXME= 0 ... - LIBCALLS 15 - KON = 0 ... - Time get H 11.000000000000000 - XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... - Doing XBO ... - Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 - Doing QCONSISTENCY ... - SCF ITER = 1 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.2734690781073255E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 2 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 7.8820079613111105E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 3 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.9075432715786071E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 4 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.0786100816153628E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 5 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.9494916898641357E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 6 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.2487815414905512E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 7 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.1103345149391437E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 8 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.3525762971062818E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 9 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.5970220595671343E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 10 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.6807133716222342E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 11 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.0460855021220414E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 12 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.5702035178832841E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 13 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.2113700147453610E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 14 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 9.3927950384320447E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 15 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.3181389851240120E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 16 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.7275795451561251E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 17 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.5016695222166447E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 18 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.5519751366952512E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 19 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.8126782173898413E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 20 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.2345257697398146E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 21 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.7804558731238096E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 22 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.4224235972193355E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 23 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.1390883491668724E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 24 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 9.1412140434954381E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 25 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.3496151227203654E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 26 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.9189536018022793E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 27 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.7737456844165749E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 28 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.8550561003436457E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 29 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.1166677958438527E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 30 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.5221893267257656E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 31 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.0428583229481490E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 32 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.6558640651975765E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 33 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.3430595088292918E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 34 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.0899673289488376E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 35 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.8500858852480491E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 36 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.1890173725108752E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 37 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.8419187798364192E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 38 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.7488070531453985E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 39 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.8613437580714560E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 40 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.1405207312484862E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 41 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.5548216153747916E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 42 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.0787563026480882E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 43 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.6916892786600357E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 44 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.3769017670473005E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 45 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.1208388805972191E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 46 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 9.1250432210365773E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 47 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 7.4297244245791205E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 48 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.0499483978126989E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 49 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.9268334523233648E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 50 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.0125251121736483E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 51 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.2681222728037085E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 52 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.6619940363126204E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 53 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.1684130824262127E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 54 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.7664479434742475E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 55 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.4390706293276878E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 56 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.1724234139087741E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 57 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 9.5522748599918827E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 58 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.7830231148823259E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 59 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.3417215923067261E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 60 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.1675469459055989E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 61 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.2109262743394993E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 62 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.4315131847151292E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 63 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.7964727200568973E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 64 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.2790347387058318E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 65 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.8573966809043441E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 66 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.5138225117894422E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 67 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.2338325916516624E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 68 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.0056740995523228E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 69 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 8.1971851528805928E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 70 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.6817740229652145E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 71 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.4466198218250383E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 72 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.4400227938723447E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 73 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.6194591768179407E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 74 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.9506808107981897E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 75 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.4054824798724894E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 76 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.9611112733741720E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 77 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.5989376489500273E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 78 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.3036161039536864E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 79 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.0628775637400167E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 80 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.6663010101517557E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 81 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 7.0660921558385326E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 82 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.7623461557909650E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 83 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.6981307733062749E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 84 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.8315572936653552E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 85 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.1244784537420855E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 86 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.5479618415147343E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 87 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.0775492437508092E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 88 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.6945223002551302E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 89 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.3818834965206861E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 90 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.1271539257506902E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 91 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 9.1882057517977955E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 92 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.4977801745035322E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 93 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.1121108174688743E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 94 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.9840132021472527E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 95 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.0749625895841746E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 96 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.3170133306725802E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 97 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.7113866707395573E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 98 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.2044588376957108E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 99 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.7975620991705910E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 100 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.4660495040175192E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 101 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.1954881529163686E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 102 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 9.7144514654701197E-013 SCF Tol = 9.9999999999999998E-013 - Time for GETMDF-QNEUTRAL QCONSISTENCY 1255.0000000000000 - Getting forces ... - Time for GETMDF-GETFORCE 11.000000000000000 - Time getdeltaq 4.0000000000000000 - Time for GETMDF 1281.0000000000000 - Time for GETMDF = 1281.0000000000000 - Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.767537235066232 2.4129297210731311 17.809782649035924 5.5517154278530780 - Writing trajectory into trajectory.xyz ... - HOMO= -5.8053912593467443 LUMO= -3.9552560366809097 - EGAP= 1.8501352226658345 - Lattice vectors: - a= 10.799995700427090 0.0000000000000000 0.0000000000000000 - b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 - c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 - - Inside MDON= 1 and RELAXME= 0 ... - LIBCALLS 16 - KON = 0 ... - Time get H 10.000000000000000 - XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... - Doing XBO ... - Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 - Doing QCONSISTENCY ... - SCF ITER = 1 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.5333805648860777E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 2 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 9.6241752464352182E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 3 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.0970372584363552E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 4 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.9066106711702631E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 5 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.5372342830056738E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 6 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.6739946099912917E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 7 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.1241995219881673E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 8 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.6965694793873496E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 9 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.3764649065235481E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 10 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.8324642069631487E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 11 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.7856423413274989E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 12 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.1130768888599771E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 13 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.6427182030409604E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 14 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.2827536661175198E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 15 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.0058505624899183E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 16 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 7.9178061904716657E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 17 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.2549778739096062E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 18 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.9575222736408797E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 19 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.9408762926407270E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 20 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.1411324045160782E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 21 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.5097326694534239E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 22 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.0095850516876901E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 23 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.6122079693148272E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 24 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.2956208536585301E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 25 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.0427780202104664E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 26 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.4039988783590758E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 27 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.7809611663527392E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 28 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.4770419258831637E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 29 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.4278781693440905E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 30 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.5825447012305389E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 31 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.9006226878180996E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 32 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.3499412888927651E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 33 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.9048293363743696E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 34 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.5447552905722972E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 35 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.2532647389873475E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 36 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.0171468379782667E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 37 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.2577788740323399E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 38 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.7060248387651455E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 39 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.4472228894208996E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 40 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 5.0000000000000000 - SCF error (MAXDQ) = 4.4256888431792873E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 41 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.5964308531255540E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 42 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.9230647446976121E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 43 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.3761459622129166E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 44 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.9318300747972472E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 45 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.5707965195232987E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 46 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.2773827962053730E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 47 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.0388862936583365E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 48 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.4500054287062198E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 49 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.8736079161801911E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 50 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.5917604657729214E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 51 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.5493140476970950E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 52 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.7014766696152890E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 53 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.0118531890721556E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 54 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.4508753804219907E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 55 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.9945060159010097E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 56 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.6232128752236008E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 57 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.3211157168235843E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 58 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.0753001600249945E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 59 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 8.7527045611324183E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 60 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.1248862365536070E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 61 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.8001065061930035E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 62 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.7218765564238652E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 63 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.8442887762002442E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 64 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.1299586256139378E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 65 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.5484787613549997E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 66 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.0751226292858860E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 67 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.6897659937953335E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 68 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.3760379502514297E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 69 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.1206039429723091E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 70 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 9.1263308021893863E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 71 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.4329153942898074E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 72 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.0539151469640728E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 73 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.9310311389660910E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 74 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.0165692993809898E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 75 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.2719005282899616E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 76 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.6653435014623028E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 77 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.1713597586625610E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 78 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.7689738562864932E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 79 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.4412404603092455E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 80 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.1742762318078803E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 81 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 9.5671137678721152E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 82 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.7952977406425816E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 83 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.3529514982008095E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 84 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.1764370567752849E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 85 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.2176484527089997E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 86 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.4384162184153411E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 87 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.8014479624971500E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 88 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.2832735702138507E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 89 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.8615331498494925E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 90 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.5171863765317539E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 91 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.2363332579923281E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 92 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.0078049506034858E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 93 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.2134299361769081E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 94 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.6924243924404436E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 95 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.4606319466188324E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 96 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.4467762805311395E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 97 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.6266545322405364E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 98 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.9558577807620168E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 99 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.4146240562572530E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 100 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.9767520953450912E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 101 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.6070478281449141E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 102 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.3108403251749223E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 103 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.0668133043623129E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 104 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.7041485130612273E-013 SCF Tol = 9.9999999999999998E-013 - Time for GETMDF-QNEUTRAL QCONSISTENCY 1278.0000000000000 - Getting forces ... - Time for GETMDF-GETFORCE 12.000000000000000 - Time getdeltaq 4.0000000000000000 - Time for GETMDF 1304.0000000000000 - Time for GETMDF = 1304.0000000000000 - Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.852214018356442 2.4495035839482422 17.782117099998853 5.5493287827011564 - Writing trajectory into trajectory.xyz ... - HOMO= -5.7994910867822735 LUMO= -3.9500394540839707 - EGAP= 1.8494516326983028 - Lattice vectors: - a= 10.799995700427090 0.0000000000000000 0.0000000000000000 - b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 - c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 - - Inside MDON= 1 and RELAXME= 0 ... - LIBCALLS 17 - KON = 0 ... - Time get H 10.000000000000000 - XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... - Doing XBO ... - Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 - Doing QCONSISTENCY ... - SCF ITER = 1 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.6526505443531292E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 2 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.0472521076578811E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 3 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.7115334838678820E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 4 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.3594199407641643E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 5 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.8761631258169551E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 6 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.9312222529166423E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 7 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.3217631317439249E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 8 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 9.2292470317145714E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 9 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.5753580630834030E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 10 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.7765519258446965E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 11 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.5330535267874552E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 12 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.6558701705470256E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 13 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.0246349438535205E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 14 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.5617370546117115E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 15 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.2163993233871295E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 16 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 9.5483987999855913E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 17 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 7.5416252574678211E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 18 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.9853803468845612E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 19 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.7679777638309773E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 20 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.8090184197869803E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 21 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.0495174303757366E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 22 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.4454469682355651E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 23 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.9634414512248455E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 24 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.5778869386640082E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 25 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.2689087828254841E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 26 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.0209514381021023E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 27 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.2175570241815876E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 28 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.6160797973502383E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 29 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.3493642238056083E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 30 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.3290042103238946E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 31 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.5054153431079982E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 32 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.8400399887384964E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 33 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.3020502081250171E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 34 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.8667489288803907E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 35 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.5143155626118343E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 36 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.2288180049058184E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 37 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 9.9743187609302453E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 38 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 8.0982160055587116E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 39 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.5764833434567294E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 40 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.3417773437924865E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 41 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.3396671167705847E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 42 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.5261251885021494E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 43 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.8655165618118872E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 44 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.3289819395255762E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 45 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.8931380740827564E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 46 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.5390299101802896E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 47 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.2512862490599019E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 48 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.0174377584881711E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 49 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.2736648088221898E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 50 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.7285951144135936E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 51 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.4724955900198324E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 52 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.4512193597689986E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 53 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.6207925435682853E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 54 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.9454944150408835E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 55 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.3963019013528708E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 56 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.9496319003664553E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 57 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.5863192981413476E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 58 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.2907880209134248E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 59 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.0503761416202906E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 60 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.5478956135531803E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 61 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.9566300497925226E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 62 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.6619061661322689E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 63 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.6084004390323230E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 64 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.7511227457542873E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 65 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.0534839101648004E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 66 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.4857230718211554E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 67 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.0236395892325731E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 68 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.6475396602544379E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 69 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.3414056532212726E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 70 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.0922125426304774E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 71 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 8.8936136233286334E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 72 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.2422268182492644E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 73 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.8977367434209782E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 74 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.8031245647450760E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 75 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.9117298289426117E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 76 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.1860070137668117E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 77 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.5950697146726043E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 78 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.1137747108213034E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 79 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.7218615422365247E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 80 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.4027012884554324E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 81 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 1.0000000000000000 - SCF error (MAXDQ) = 1.1427092605487132E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 82 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 9.3096752529220339E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 83 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.5851880332322708E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 84 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.1809668494561265E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 85 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.0356940839435538E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 86 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.1031178454886685E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 87 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.3440028524012178E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 88 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.7256086276850056E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 89 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.2205570715527756E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 90 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.8097634502112214E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 91 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.4756418309502806E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 92 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.2023715356690445E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 93 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 9.7961638800825313E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 94 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 7.9865003499435261E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 95 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.5124572401487058E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 96 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.3137494404609242E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 97 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.3223202794706594E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 98 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.5279557053513599E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 99 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.8745894553594553E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 100 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.3435697826812429E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 101 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.9083623570281816E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 102 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.5561996136170819E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 103 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.2803091919977305E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 104 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.0386136395368339E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 105 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 8.4277029799295633E-013 SCF Tol = 9.9999999999999998E-013 - Time for GETMDF-QNEUTRAL QCONSISTENCY 1279.0000000000000 - Getting forces ... - Time for GETMDF-GETFORCE 10.000000000000000 - Time getdeltaq 4.0000000000000000 - Time for GETMDF 1303.0000000000000 - Time for GETMDF = 1303.0000000000000 - Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.940765794365934 2.4879538048801799 17.753253468006957 5.5467847179593992 - Writing trajectory into trajectory.xyz ... - HOMO= -5.7933047762763641 LUMO= -3.9445703887990522 - EGAP= 1.8487343874773119 - Lattice vectors: - a= 10.799995700427090 0.0000000000000000 0.0000000000000000 - b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 - c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 - - Inside MDON= 1 and RELAXME= 0 ... - LIBCALLS 18 - KON = 0 ... - Time get H 11.000000000000000 - XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... - Doing XBO ... - Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 - Doing QCONSISTENCY ... - SCF ITER = 1 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.6220076416131990E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 2 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.0359992809599206E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 3 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.7017460645424354E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 4 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.4002593676741864E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 5 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.9384517457204939E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 6 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 5.0000000000000000 - SCF error (MAXDQ) = 1.9991506103538281E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 7 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.3872231323923678E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 8 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 9.8216879489854136E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 9 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.0922085952918046E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 10 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.2170845908428021E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 11 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.9027646915790193E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 12 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.9628567317208088E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 13 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.2776357820575299E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 14 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.7691329286928514E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 15 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.3857547699180905E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 16 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.0927433725149704E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 17 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.6622368644428960E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 18 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.8946130323821464E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 19 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.5048755110975733E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 20 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.4057483945314502E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 21 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.5324425015303973E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 22 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.8360912648794923E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 23 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.2793299610857076E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 24 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.8332596424031067E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 25 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.4753191383887199E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 26 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.1877628629530790E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 27 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 4.0000000000000000 - SCF error (MAXDQ) = 9.5655047829268369E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 28 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.7052232005936361E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 29 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.2077713143260382E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 30 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.0019601733897190E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 31 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.0307404058914642E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 32 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.2483245204772970E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 33 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.6179222623046172E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 34 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.1099478701991359E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 35 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.7005946730819232E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 36 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.3706974975047359E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 37 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.1048226791210425E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 38 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 8.9053862950549956E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 39 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.1783004695902264E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 40 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.7908037509601940E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 41 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.7046542162032523E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 42 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.8228174725762898E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 43 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.1067077121971209E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 44 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.5250674595689304E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 45 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.0525646216018600E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 46 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.6686607828830802E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 47 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.3566986101221090E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 48 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.1031633806446450E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 49 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.9708806605415248E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 50 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 7.2956984564775951E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 51 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.9338076674464446E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 52 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.8265103136380105E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 53 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.9261309203730832E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 54 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.1939427214133786E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 55 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.5984774554288492E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 56 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.1141694173110182E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 57 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.7202394952953171E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 58 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.3997966341605661E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 59 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.1391168452945521E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 60 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 9.2703859033704816E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 61 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 7.5449000380700681E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 62 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.1409314300320261E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 63 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.9985130479157647E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 64 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.0688591385062978E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 65 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.3122905529481272E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 66 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.6965569777104292E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 67 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.1953990847478622E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 68 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.7874924873595432E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 69 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.4554435434632751E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 70 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 4.0000000000000000 - SCF error (MAXDQ) = 1.1851494230441517E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 71 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 9.6510677227712449E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 72 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.8595963071137476E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 73 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.4010063915986848E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 74 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.2133475314519728E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 75 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.2463033089745750E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 76 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.4588032438165328E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 77 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.8174818034187865E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 78 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.2953128286928859E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 79 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.8698798065486244E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 80 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.5233969641315070E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 81 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.2412049166243833E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 82 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.0113676562895080E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 83 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 8.2405526846685007E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 84 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.7158167915692957E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 85 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.4722226749959191E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 86 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.4610648508580653E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 87 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.6349367960042400E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 88 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 1.0000000000000000 - SCF error (MAXDQ) = 2.9624747099887827E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 89 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.4141355581264179E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 90 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.9682588892067088E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 91 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.6041945549716274E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 92 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.3078871319294194E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 93 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.0667133842900967E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 94 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.6958218403765386E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 95 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 7.0858874323675991E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 96 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.7848170698093782E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 97 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.7059023344786510E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 98 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.8409275759931916E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 99 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.1292746172084662E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 100 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.5588420271560608E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 101 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.0818902157770935E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 102 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.6979750938617144E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 103 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.3901102491331585E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 104 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.1295409052536343E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 105 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 9.2292840037089263E-013 SCF Tol = 9.9999999999999998E-013 - Time for GETMDF-QNEUTRAL QCONSISTENCY 1289.0000000000000 - Getting forces ... - Time for GETMDF-GETFORCE 13.000000000000000 - Time getdeltaq 3.0000000000000000 - Time for GETMDF 1316.0000000000000 - Time for GETMDF = 1316.0000000000000 - Energy Components (TRRHOH, EREP, ENTE, ECOUL) -30.033153837121802 2.5282882188005411 17.723212561532240 5.5440781335168730 - Writing trajectory into trajectory.xyz ... - HOMO= -5.7868326836069377 LUMO= -3.9388489335163421 - EGAP= 1.8479837500905956 - Lattice vectors: - a= 10.799995700427090 0.0000000000000000 0.0000000000000000 - b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 - c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 - - Inside MDON= 1 and RELAXME= 0 ... - LIBCALLS 19 - KON = 0 ... - Time get H 10.000000000000000 - XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... - Doing XBO ... - Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 - Doing QCONSISTENCY ... - SCF ITER = 1 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.4452306164462136E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 2 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 9.3028051595749339E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 3 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.0722843244838121E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 4 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.0277989734323061E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 5 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.7200052979032829E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 6 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.8726573259049140E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 7 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 4.0000000000000000 - SCF error (MAXDQ) = 1.3153445381703932E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 8 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 9.4249150174108287E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 9 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.8833316176908355E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 10 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.1162013369743242E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 11 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.8625610177267511E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 12 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.9555541567827248E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 13 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.2871237282817702E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 14 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.7862342465302383E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 15 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.4053833079064049E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 16 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.1122028101140380E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 17 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 8.8419374772330528E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 18 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.0539715707029771E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 19 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.6426691488198344E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 20 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.5229304526994696E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 21 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.6309725763628009E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 22 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.9182845435071769E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 23 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.3475100939363003E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 24 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.8895866805257455E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 25 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.5217163635616870E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 26 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.2258977509338465E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 27 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 9.8784377395855216E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 28 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.9617032071599425E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 29 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.4177890204408783E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 30 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.1738105864007622E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 31 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.1712819325301354E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 32 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.3632105156389258E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 33 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.7118024037431354E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 34 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.1866400485848203E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 35 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.7632298399128388E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 36 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.4218409196686821E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 37 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.1465745997085719E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 38 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 9.2461755052397621E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 39 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.4564156826717465E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 40 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.0132069679141864E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 41 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.8494259252684913E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 42 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.9109552818494819E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 43 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.1541618183972275E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 44 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.5438647921482982E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 45 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.0516977228268729E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 46 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.6547878534112215E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 47 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.3392848963178494E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 48 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.0891866719653365E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 49 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 8.8587085556035561E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 50 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.2056839495182601E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 51 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.8615852061016938E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 52 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.7685756010551472E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 53 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.8796691081977031E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 54 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 5.0000000000000000 - SCF error (MAXDQ) = 3.1566910307923024E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 55 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.5686212490327875E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 56 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.0902470865280520E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 57 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.7010787889404355E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 58 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.3844571045140697E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 59 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.1268392552388207E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 60 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 9.1721759076790477E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 61 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 7.4663762950066825E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 62 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.0781883970406625E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 63 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.9484035757885181E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 64 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.0288561375945164E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 65 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.2803735283692959E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 66 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.6711083345176689E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 67 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.1751325185448422E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 68 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.7713506217376107E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 69 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.4426124739230772E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 70 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.1749403672212111E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 71 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 9.5700058988512637E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 72 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.7953066224267786E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 73 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.3500205094157991E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 74 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.1729842631687006E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 75 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.2143255551962966E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 76 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.4336200549489604E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 77 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.7976876371127446E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 78 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.2795987320023414E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 79 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.8575452287450389E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 80 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.5137302522560958E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 81 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.2335665822149622E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 82 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.0053990973091231E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 83 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 8.1944118157650792E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 84 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.6800565079461194E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 85 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.4443782815383202E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 86 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.4377279628804445E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 87 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.6178282591947664E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 88 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.9505620169345548E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 89 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.4045987423448878E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 90 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.9610646440071378E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 91 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.5984213952435766E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 92 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.3039125335012614E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 93 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.0624945367965211E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 94 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.6690654654830723E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 95 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.0711214661400845E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 96 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.7618354531996374E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 97 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.7054582452688010E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 98 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.8368197508020785E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 99 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.1332714200971168E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 100 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.5520696667058473E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 101 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.0842216841288064E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 102 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.6948664693927640E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 103 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.3872236692691331E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 104 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.1330936189324348E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 105 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 9.2359453418566773E-013 SCF Tol = 9.9999999999999998E-013 - Time for GETMDF-QNEUTRAL QCONSISTENCY 1295.0000000000000 - Getting forces ... - Time for GETMDF-GETFORCE 11.000000000000000 - Time getdeltaq 4.0000000000000000 - Time for GETMDF 1320.0000000000000 - Time for GETMDF = 1320.0000000000000 - Energy Components (TRRHOH, EREP, ENTE, ECOUL) -30.129336740080504 2.5705144232148416 17.692016332465844 5.5412037691306244 - Writing trajectory into trajectory.xyz ... - HOMO= -5.7800752497006238 LUMO= -3.9328752484988860 - EGAP= 1.8472000012017378 - Lattice vectors: - a= 10.799995700427090 0.0000000000000000 0.0000000000000000 - b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 - c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 - - Inside MDON= 1 and RELAXME= 0 ... - LIBCALLS 20 - KON = 0 ... - Time get H 10.000000000000000 - XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... - Doing XBO ... - Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 - Doing QCONSISTENCY ... - SCF ITER = 1 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.1387614565108395E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 2 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 7.3988203278099185E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 3 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.8812195788485724E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 4 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.2763204154802050E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 5 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.2408954968884398E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 6 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.5633437176996168E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 7 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.1126974720780947E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 8 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.0749151223957760E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 9 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.9673200422705186E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 10 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.4824535678578137E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 11 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.4153236394840469E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 12 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.6337566802991930E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 13 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.0513186982418219E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 14 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.6105593461035461E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 15 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.2725935514845688E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 16 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.0105835647000738E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 17 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 8.0562923287619270E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 18 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.4415141086238137E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 19 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.1620616199121727E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 20 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.1438321286557667E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 21 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.3307434443852202E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 22 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.6797854630888907E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 23 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.1576067794404352E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 24 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.7381118831982789E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 25 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.4007352641343118E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 26 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.1291776556676680E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 27 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 9.1046423134066856E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 28 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.3423170234843127E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 29 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.9218143697581382E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 30 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.7765524289200556E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 31 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.8530333297259745E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 32 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.1082255298464645E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 33 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.5074883713838148E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 34 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.0229194128695838E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 35 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.6320338933617506E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 36 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.3167071912789652E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 37 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.0623258830388949E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 38 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.5710559005747200E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 39 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.9154220816436407E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 40 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.5797001974333682E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 41 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.5020565808684410E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 42 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.6326137564657301E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 43 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.9311359250883129E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 44 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.3651651925860051E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 45 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.9085174307598152E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 46 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.5400693231804041E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 47 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.2427800322178939E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 48 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.0029018282509128E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 49 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.0934395185749963E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 50 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.5315854724801170E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 51 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.2712704423640844E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 52 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.2542541489609675E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 53 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.4601156273517120E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 54 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.8159811926720124E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 55 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.2919243503061182E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 56 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.8655272326917327E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 57 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.5185640189763205E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 58 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.2362139090171809E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 59 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.0064296618317314E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 60 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.1941093910131713E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 61 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.6718813807042920E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 62 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.4327867760051163E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 63 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 4.0000000000000000 - SCF error (MAXDQ) = 4.4240952012941648E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 64 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.6029206285093096E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 65 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.9343439900131330E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 66 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.3899804357796484E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 67 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.9467173428822093E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 68 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.5857674062758065E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 69 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.2918230929415131E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 70 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 5.0000000000000000 - SCF error (MAXDQ) = 1.0524278115653374E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 71 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.5744289446409994E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 72 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.9862970963896487E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 73 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.6925808511465448E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 74 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.6387971242012327E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 75 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.7802383445750820E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 76 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.0807989492842580E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 77 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.5108781720462048E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 78 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.0465473760111763E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 79 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.6681378500749133E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 80 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.3598089321220641E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 81 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.1085510287500711E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 82 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 9.0375817940469005E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 83 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.3680062051550976E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 84 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.0075056040886921E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 85 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.8983594957974219E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 86 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.9939607177075231E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 87 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.2569946739613442E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 88 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.6561863819551945E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 89 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.1664114946418067E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 90 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.7664980589415791E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 91 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.4414691662523182E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 92 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.1755041384731157E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 93 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 9.5889962636874770E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 94 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.8207440523669902E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 95 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.3860028376439004E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 96 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.2050586063501214E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 97 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.2466030691912238E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 98 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.4657832159723512E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 99 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.8368418725222000E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 100 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.3094859358252506E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 101 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.8796075806903900E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 102 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.5413226250871048E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 103 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.2572165530855273E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 104 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.0201839373280563E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 105 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.2966966630237948E-013 SCF Tol = 9.9999999999999998E-013 - Time for GETMDF-QNEUTRAL QCONSISTENCY 1288.0000000000000 - Getting forces ... - Time for GETMDF-GETFORCE 11.000000000000000 - Time getdeltaq 4.0000000000000000 - Time for GETMDF 1313.0000000000000 - Time for GETMDF = 1313.0000000000000 - Energy Components (TRRHOH, EREP, ENTE, ECOUL) -30.229270313268373 2.6146396994579257 17.659687892461083 5.5381562157147517 - Writing trajectory into trajectory.xyz ... - HOMO= -5.7730330095148288 LUMO= -3.9266495698409383 - EGAP= 1.8463834396738905 diff --git a/examples/QUANTUM/LATTE/log.8Sep22.aimd.latte.plugin b/examples/QUANTUM/LATTE/log.8Sep22.aimd.latte.plugin deleted file mode 100644 index 5d2f590449..0000000000 --- a/examples/QUANTUM/LATTE/log.8Sep22.aimd.latte.plugin +++ /dev/null @@ -1,12604 +0,0 @@ - Lattice vectors: - a= 10.799995700427090 0.0000000000000000 0.0000000000000000 - b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 - c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 - - Inside MDON= 1 and RELAXME= 0 ... - LIBCALLS 1 - KON = 0 ... - Time get H 21.000000000000000 - Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 - Doing QCONSISTENCY ... - SCF ITER = 1 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.1179006122534787E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 2 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.2447467007814534E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 3 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0816438347235344E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 4 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3541892482555884E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 5 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.9509785697172717E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 6 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.0217877225321459E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 7 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 1.0000000000000000 - SCF error (MAXDQ) = 4.1283384995294270E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 8 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8857903898993342E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 9 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0564428112801458E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 10 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4925999542780843E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 11 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1018006857121954E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 12 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.2562356612081444E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 13 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.2673819033465250E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 14 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.8097138121816485E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 15 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.7242763888167829E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 16 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.9047346227661919E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 17 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2786206882452475E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 18 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7955823320647823E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 19 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4199482018417697E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 20 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1259699044030569E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 21 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.9473541806661672E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 22 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.1213525421054413E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 23 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.6749876171657831E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 24 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.5266252177711408E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 25 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.6132141087996672E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 26 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8856776106422899E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 27 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.3055792151005505E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 28 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8426685193251302E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 29 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4730467321477647E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 30 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1777771564691619E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 31 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 1.0000000000000000 - SCF error (MAXDQ) = 9.4182061727288158E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 32 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.5321245240900225E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 33 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.0242121402431792E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 34 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.8184609591217509E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 35 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.8542122204887619E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 36 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.0830280817184530E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 37 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.4662119013640904E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 38 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9728393274576206E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 39 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5781907292122810E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 40 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2625025691548331E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 41 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0099708624977666E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 42 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.0795737655847688E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 43 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.4635387486688956E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 44 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.1707575776660519E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 45 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.1365630032430545E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 46 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.3092266038536877E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 47 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6473669700877167E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 48 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1178875764249483E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 49 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6943083824827454E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 50 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3554480871036390E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 51 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0843613340583147E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 52 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.6749301075883523E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 53 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.9399905822109531E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 54 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.5520219532922965E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 55 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.4416550437631486E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 56 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.5533602726900426E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 57 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8427258325081084E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 58 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2876731620158353E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 59 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8449095584571751E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 60 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4879797394229399E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 61 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2002083771278649E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 62 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.6816576977687419E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 63 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.8105422129937097E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 64 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.3016569740170780E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 65 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.0846737931209418E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 66 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.1030223663085508E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 67 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.3112024233616921E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 68 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6724211732442882E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 69 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1570967234652016E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 70 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7412216113399381E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 71 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4056844577226002E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 72 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1348233464048008E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 73 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.1638918675585046E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 74 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.3998918104223321E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 75 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.9749205583159437E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 76 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.8257398077566904E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 77 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.8987146844249310E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 78 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.1509794773398880E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 79 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5465074493524753E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 80 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0575208203865714E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 81 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6626144905274032E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 82 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3443024471371245E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 83 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0871969990944308E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 84 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.7865270614884139E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 85 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.1010974878049637E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 86 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.7389648588923592E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 87 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.6419534882602420E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 88 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.7562175592142921E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 89 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.0372371284670407E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 90 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.4591439995447217E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 91 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9827472996780671E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 92 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6064927166326015E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 93 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3059553438665716E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 94 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0523804050421859E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 95 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.5276230521458274E-013 SCF Tol = 9.9999999999999998E-013 - Time for GETMDF-QNEUTRAL QCONSISTENCY 111.00000000000000 - Doing XBO ... - RESIDUE= 3.8005815116873233E-004 - Getting forces ... - Time for GETMDF-GETFORCE 28.000000000000000 - Time getdeltaq 0.0000000000000000 - Time for GETMDF 160.00000000000000 - Time for GETMDF = 160.00000000000000 - Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.005048920306102 2.0935268126760067 18.062222038862252 5.5709977791022096 - Writing trajectory into trajectory.xyz ... - HOMO= -5.8578873450050475 LUMO= -4.0018256631440954 - EGAP= 1.8560616818609521 - Lattice vectors: - a= 10.799995700427090 0.0000000000000000 0.0000000000000000 - b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 - c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 - - Inside MDON= 1 and RELAXME= 0 ... - LIBCALLS 2 - KON = 0 ... - Time get H 22.000000000000000 - XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... - Doing XBO ... - Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 - Doing QCONSISTENCY ... - SCF ITER = 1 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.2354266265797200E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 2 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.3405462810540687E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 3 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1593385865170678E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 4 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4169822202652060E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 5 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.4572542919246771E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 6 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.4292955084366277E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 7 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.4559609230998554E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 8 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.1489679231122558E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 9 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2677255553027464E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 10 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6621470221589441E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 11 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2378126028145253E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 12 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.3470694668473797E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 13 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.1420826205814691E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 14 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.5110026863980366E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 15 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.2864668555742114E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 16 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.3553730673041571E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 17 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6398126919069398E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 18 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0850622499013483E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 19 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6519403979620151E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 20 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3118814429891046E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 21 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0437127472950891E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 22 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.3151132903580560E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 23 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.6315202884581481E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 24 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.2930499754300087E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 25 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.2272985543156949E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 26 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.3776910515204150E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 27 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6997799731365291E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 28 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1584966094501112E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 29 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7260801552509974E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 30 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3804986547238940E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 31 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1042323504462104E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 32 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.8332865599838328E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 33 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 1.0000000000000000 - SCF error (MAXDQ) = 7.0666313689571325E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 34 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.6535855996742157E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 35 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.5232618228752131E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 36 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.6190273378089444E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 37 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8956188358186807E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 38 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.3168514662330608E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 39 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8537901946835689E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 40 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4832944450482444E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 41 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1868548233096021E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 42 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.4966544628150018E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 43 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.5988152437034273E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 44 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.0802738843790394E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 45 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.8652144757355131E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 46 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.8929816037480691E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 47 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.1150418688952186E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 48 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.4925664199315634E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 49 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9944845552899437E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 50 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5959376709062667E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 51 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2770324131494704E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 52 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0218557111585369E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 53 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.1766842185970745E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 54 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.5428460427341406E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 55 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.2354922619457511E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 56 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.1893655211566738E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 57 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.3522802311836131E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 58 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6824724663754296E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 59 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1464927613124019E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 60 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7176182698364073E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 61 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3744312354901922E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 62 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0998120192340366E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 63 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.8007934273548472E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 64 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.0424044373851302E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 65 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.6354143573855708E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 66 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.5094483702712296E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 67 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.6085534560470478E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 68 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.9045665872473592E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 69 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.3448964991956700E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 70 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8932266865334668E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 71 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5286127919011960E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 72 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2342682431665253E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 73 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.9666053188229853E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 74 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.0485174080990873E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 75 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.4998117998982252E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 76 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.2506776704319691E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 77 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.2399528332737191E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 78 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.4244385105353103E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 79 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.7668534130498301E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 80 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2354118556222602E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 81 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8055001937966608E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 82 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4592549391068133E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 83 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1793566123685650E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 84 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.5305985325921938E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 85 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.7040596124788863E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 86 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.2210236961846022E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 87 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.0289772346445716E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 88 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.0616399132886727E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 89 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.2857050413781508E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 90 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6596502777920250E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 91 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1501689317915407E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 92 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7308376953906190E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 93 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4063195052926858E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 94 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1362022434013852E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 95 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.1693319603791679E-013 SCF Tol = 9.9999999999999998E-013 - Time for GETMDF-QNEUTRAL QCONSISTENCY 111.00000000000000 - Getting forces ... - Time for GETMDF-GETFORCE 28.000000000000000 - Time getdeltaq 0.0000000000000000 - Time for GETMDF 161.00000000000000 - Time for GETMDF = 161.00000000000000 - Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.032690592773982 2.1046338692736910 18.052915274706507 5.5703897640696782 - Writing trajectory into trajectory.xyz ... - HOMO= -5.8560004927566895 LUMO= -4.0001322257540428 - EGAP= 1.8558682670026467 - Lattice vectors: - a= 10.799995700427090 0.0000000000000000 0.0000000000000000 - b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 - c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 - - Inside MDON= 1 and RELAXME= 0 ... - LIBCALLS 3 - KON = 0 ... - Time get H 22.000000000000000 - XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... - Doing XBO ... - Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 - Doing QCONSISTENCY ... - SCF ITER = 1 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0101272192330146E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 2 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.4685324517925746E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 3 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.1985585638035783E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 4 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.7679393803179408E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 5 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8567781548657347E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 6 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2690948087989984E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 7 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.8443040460295386E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 8 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.2842267395946116E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 9 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.5490749567389521E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 10 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.3502136362728585E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 11 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5055701399567809E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 12 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8990421547360192E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 13 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4556326212944448E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 14 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1261646950599946E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 15 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.7784275739632989E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 16 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.8838942954618787E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 17 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.4237691996306125E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 18 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.2891040054504614E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 19 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.4014882348776254E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 20 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.7034791358904187E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 21 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1523147536228748E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 22 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7157125040467847E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 23 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3690087716344834E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 24 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0931733372077090E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 25 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.7340393566393004E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 26 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.9811245755335705E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 27 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.5818071258428859E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 28 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.4640536902562644E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 29 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.5707823269337524E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 30 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8566515408723347E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 31 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2855798200716038E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 32 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8288146368394820E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 33 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4634194396290212E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 34 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1710825831290350E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 35 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.3717587446029427E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 36 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.5000822641335674E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 37 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.0023270953557528E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 38 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.8037459721150810E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 39 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.8445515437857125E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 40 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.0769152137288813E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 41 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.4625709715841992E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 42 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9709009069224237E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 43 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5774047579242279E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 44 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2624773826352964E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 45 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0104292225143752E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 46 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.0870456109494171E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 47 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.4725489190564645E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 48 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.1803889400403591E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 49 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.1462057343011338E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 50 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.3184917258566315E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 51 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6560239119177709E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 52 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1258119042855128E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 53 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7014486264343986E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 54 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3618042693508414E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 55 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0899625424443116E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 56 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.7238873902606429E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 57 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.9824901416382090E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 58 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.5887185990144417E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 59 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.4731631732020105E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 60 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.5803104925236084E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 61 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8656710338026414E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 62 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2936939014783775E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 63 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8358783382410593E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 64 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4694474526066870E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 65 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1761660534403973E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 66 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.4142293960430834E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 67 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.5352324380162372E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 68 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.0314442329456597E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 69 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.8277581932154590E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 70 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.8642200550498274E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 71 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.0930435990228489E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 72 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.4971325007783207E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 73 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0164547809287114E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 74 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6283152604046336E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 75 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3149870081718973E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 76 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0620626600399419E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 77 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.5778273373193770E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 78 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.9287575676924007E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 79 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.5972448897989580E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 80 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.5214831878581663E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 81 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.6522784796488850E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 82 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.9510616172956361E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 83 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.3838375717843974E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 84 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9266033213227729E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 85 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5569878719645658E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 86 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2580825270447349E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 87 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 1.0000000000000000 - SCF error (MAXDQ) = 1.0168310637936884E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 88 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.2183149174852588E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 89 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.6394667541658237E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 90 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.3695936585995696E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 91 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.3461900745001003E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 92 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.5116354268893701E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 93 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8351765379852623E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 94 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2929436127583358E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 95 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8532952950067738E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 96 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5030199307375369E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 97 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2111422975635833E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 98 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.7744035087998782E-013 SCF Tol = 9.9999999999999998E-013 - Time for GETMDF-QNEUTRAL QCONSISTENCY 107.00000000000000 - Getting forces ... - Time for GETMDF-GETFORCE 22.000000000000000 - Time getdeltaq 0.0000000000000000 - Time for GETMDF 151.00000000000000 - Time for GETMDF = 151.00000000000000 - Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.064518404473738 2.1175174146051221 18.042229576574641 5.5696743037874175 - Writing trajectory into trajectory.xyz ... - HOMO= -5.8538274394796037 LUMO= -3.9981883568235874 - EGAP= 1.8556390826560163 - Lattice vectors: - a= 10.799995700427090 0.0000000000000000 0.0000000000000000 - b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 - c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 - - Inside MDON= 1 and RELAXME= 0 ... - LIBCALLS 4 - KON = 0 ... - Time get H 15.000000000000000 - XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... - Doing XBO ... - Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 1.0000000000000000 - Doing QCONSISTENCY ... - SCF ITER = 1 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4205850064413328E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 2 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.1311928160184852E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 3 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.9522408197791865E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 4 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.9428529829172998E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 5 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6586674600170834E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 6 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8270936755555578E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 7 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2803393166451738E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 8 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.1464709270550060E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 9 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.6547561242424891E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 10 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.9237470867069533E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 11 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.6975529295601994E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 12 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8124484311309317E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 13 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 1.0000000000000000 - SCF error (MAXDQ) = 2.1622590544367881E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 14 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6770542346056239E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 15 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3099688839779411E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 16 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0290018460912265E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 17 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.1187193573528660E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 18 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.4276057006873444E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 19 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.1022495743513474E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 20 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.0584271249644033E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 21 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.2331752457759322E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 22 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5787858653147921E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 23 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0586960165491774E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 24 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6446197725450418E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 25 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3145074711173876E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 26 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0510662877161181E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 27 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.4066917389602480E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 28 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.7253777156217609E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 29 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.3812236093797594E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 30 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.3062603833909918E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 31 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.4463623168612401E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 32 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.7583719566237619E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 33 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2078438264294675E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 34 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7672654502032259E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 35 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4146495117550728E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 36 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1324169502113790E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 37 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.0650859707608333E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 38 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.2567770703635404E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 39 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.8092575794255197E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 40 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.6505196671375870E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 41 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.7229368454738676E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 42 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.9803867951372354E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 43 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.3859539366455351E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 44 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9100892689749571E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 45 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5291399901862235E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 46 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2241726876638381E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 47 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.8003131832058443E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 48 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.8458306740358807E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 49 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.2811583712019115E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 50 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.0285432262597851E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 51 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.0257448485903069E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 52 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.2229406254913329E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 53 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5802394221230429E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 54 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0657101584831139E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 55 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6537912816971811E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 56 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3240182950013946E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 57 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0600070821098484E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 58 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.4864497651437887E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 59 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.7943068948750351E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 60 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.4395832282949641E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 61 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.3550114625645620E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 62 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.4866889375706478E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 63 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.7915214584339765E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 64 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2349617712080772E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 65 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7893846404604119E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 66 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4326386743590547E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 67 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1470187022410983E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 68 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.1834984061733849E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 69 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.3528605426531612E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 70 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.8870130992261238E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 71 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.7134274261395603E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 72 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.7737946101401576E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 73 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.0216629198775991E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 74 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.4193047565290726E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 75 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9430212994109297E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 76 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5693091270918558E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 77 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2674128413436847E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 78 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0237422021219800E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 79 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.2698292658278660E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 80 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.6810112997472970E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 81 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.3967941227028859E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 82 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.3602788046825935E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 83 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.5235592221738443E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 84 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8469782087370277E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 85 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.3006041516282494E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 86 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8598900197730472E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 87 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5025758415276869E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 88 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2151724071429726E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 89 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.8202557197168971E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 90 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.9338757785762937E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 91 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.4155347700989296E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 92 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.1888493501905941E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 93 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.1985304122249545E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 94 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.3988367675874542E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 95 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.7440272276635369E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 96 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2177815139912127E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 97 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7906787164179150E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 98 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4507284262776921E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 99 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1702860902573775E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 100 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.5368157815300947E-013 SCF Tol = 9.9999999999999998E-013 - Time for GETMDF-QNEUTRAL QCONSISTENCY 80.000000000000000 - Getting forces ... - Time for GETMDF-GETFORCE 19.000000000000000 - Time getdeltaq 0.0000000000000000 - Time for GETMDF 115.00000000000000 - Time for GETMDF = 115.00000000000000 - Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.100522140146253 2.1321825101923064 18.030171510908211 5.5688493352269139 - Writing trajectory into trajectory.xyz ... - HOMO= -5.8513680577887568 LUMO= -3.9959938633429508 - EGAP= 1.8553741944458060 - Lattice vectors: - a= 10.799995700427090 0.0000000000000000 0.0000000000000000 - b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 - c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 - - Inside MDON= 1 and RELAXME= 0 ... - LIBCALLS 5 - KON = 0 ... - Time get H 15.000000000000000 - XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... - Doing XBO ... - Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 - Doing QCONSISTENCY ... - SCF ITER = 1 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7201774728291541E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 2 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1101899992363107E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 3 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.2703223110561765E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 4 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.8406611876397054E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 5 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.2820673766214004E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 6 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2684494787374998E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 7 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5987696272783403E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 8 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1484845127147647E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 9 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.3995327286423560E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 10 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.2438808122222689E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 11 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.7082868433423464E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 12 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.5939286842912033E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 13 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.7713223346026439E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 14 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1547756222095593E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 15 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6865596832604801E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 16 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3270371827589500E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 17 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0484548120470727E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 18 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.3100026911475666E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 19 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.6026695836551852E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 20 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.2560035373794278E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 21 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.1900168479269695E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 22 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.3438791184225991E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 23 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6708253866525311E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 24 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1345831122454584E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 25 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7068160400368626E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 26 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3652617055992522E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 27 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0923514510707832E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 28 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.7417271239509375E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 29 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.9967871603182630E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 30 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.6008018973763285E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 31 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.4837308681433541E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 32 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.5896934407197989E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 33 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8740660038550914E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 34 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.3011899352720633E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 35 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8425558725443381E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 36 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4753615129592390E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 37 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1813638782776081E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 38 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.4596439259575504E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 39 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.5747898931055602E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 40 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.0655508127283042E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 41 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.8570563659922072E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 42 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.8893663711903059E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 43 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.1144906786906290E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 44 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.4940060749933934E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 45 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9971474141122769E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 46 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5992810054044071E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 47 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2806824312150411E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 48 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0255576565754154E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 49 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.2125991118786601E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 50 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.5766271095668571E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 51 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.2665688476949413E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 52 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.2174925773963423E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 53 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.3774042895728940E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 54 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.7046664685670407E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 55 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1659401827633928E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 56 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7345285874270644E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 57 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3890539385386091E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 58 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1123944654300999E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 59 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.9084097876224178E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 60 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.1341785812251146E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 61 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.7133546782495159E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 62 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.5755170763328579E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 63 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.6642944234444030E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 64 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.9345772478706067E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 65 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.3501904866662926E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 66 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8821799674384465E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 67 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5073799985998448E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 68 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2072183253053481E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 69 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.6684060757468160E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 70 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.7432504852481543E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 71 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.2015370616563814E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 72 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.9667336909919868E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 73 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.9779135541095911E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 74 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.1858737870038567E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 75 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5516544432946375E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 76 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0436474734708554E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 77 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6367773802983265E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 78 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3109224816787446E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 79 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0550793572150496E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 80 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.5238371916318556E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 81 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.8865246838356597E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 82 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.5630722251009956E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 83 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.4956038891541539E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 84 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.6332048480858248E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 85 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.9357849484767939E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 86 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.3728907727615933E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 87 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9178991728097117E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 88 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5502266137445986E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 89 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2529866033617054E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 90 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0126122163001128E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 91 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.1898932080548548E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 92 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.6204819404447335E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 93 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.3541615585572799E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 94 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.3288705953159479E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 95 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.4996450182234184E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 96 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8318458689113868E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 97 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2879476091475226E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 98 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8529622280993863E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 99 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5036860645523120E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 100 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2135847882177586E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 101 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.7799546239230040E-013 SCF Tol = 9.9999999999999998E-013 - Time for GETMDF-QNEUTRAL QCONSISTENCY 81.000000000000000 - Getting forces ... - Time for GETMDF-GETFORCE 19.000000000000000 - Time getdeltaq 0.0000000000000000 - Time for GETMDF 115.00000000000000 - Time for GETMDF = 115.00000000000000 - Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.140689981285114 2.1486346827288996 18.016748565196199 5.5679125467245383 - Writing trajectory into trajectory.xyz ... - HOMO= -5.8486222229616214 LUMO= -3.9935485430286315 - EGAP= 1.8550736799329899 - Lattice vectors: - a= 10.799995700427090 0.0000000000000000 0.0000000000000000 - b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 - c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 - - Inside MDON= 1 and RELAXME= 0 ... - LIBCALLS 6 - KON = 0 ... - Time get H 15.000000000000000 - XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... - Doing XBO ... - Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 - Doing QCONSISTENCY ... - SCF ITER = 1 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8824744042301944E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 2 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2205422699403057E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 3 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.0347495153409998E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 4 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.3804050979397999E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 5 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.6704052233582640E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 6 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5528729214123747E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 7 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8104964446925553E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 8 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3083702062053337E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 9 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.6218192322439222E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 10 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.1879117334083809E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 11 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.4435385226847544E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 12 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.1704373993467492E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 13 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.2257732329354916E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 14 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5145053464248335E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 15 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9722314394421403E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 16 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5544613259810269E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 17 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2298518985409679E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 18 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.7589456344193692E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 19 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.7613066297832489E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 20 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.1832648429627213E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 21 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.9325683758150163E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 22 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.9387919029465479E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 23 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.1476198355973040E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 24 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5168104502704125E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 25 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0132917057491539E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 26 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6110336032104655E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 27 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2894639597860191E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 28 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0322719518951473E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 29 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.2649354362640537E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 30 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.6180533133675112E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 31 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.2997488038108997E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 32 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.2443004928394146E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 33 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.3991981949199612E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 34 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.7224610774645441E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 35 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1805106538153041E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 36 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7464795423194346E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 37 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3988644689266749E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 38 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1204519061447371E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 39 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.9746023856918100E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 40 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.1885434760332600E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 41 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.7579745926794601E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 42 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.6121280883326676E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 43 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.6943284498214268E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 44 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.9591842887199959E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 45 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.3703405727104609E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 46 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8986795868869422E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 47 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5208792736309817E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 48 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2182599928856064E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 49 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.7585969749403034E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 50 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.8169423600726873E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 51 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.2616497320533426E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 52 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.0158299735869605E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 53 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.0179004789919759E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 54 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.2185319298605464E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 55 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5782136203744699E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 56 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0652970444956509E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 57 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6544298153675641E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 58 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3253085295872324E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 59 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0616666878959791E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 60 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.5047497933032901E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 61 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.8130001640298588E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 62 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.4577991015491989E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 63 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.3721959386289200E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 64 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.5025424782730852E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 65 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8058901868632802E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 66 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2478188199670512E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 67 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8007648705520296E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 68 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4426246863763481E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 69 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1557204082635053E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 70 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.2588381406244480E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 71 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.4175154907152319E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 72 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.9424021259246729E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 73 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.7608805786580888E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 74 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.8142755620640401E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 75 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.0557223418270496E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 76 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.4481550120469819E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 77 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9613000112883583E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 78 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5714873846661703E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 79 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2590750664287498E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 80 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0086353974259055E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 81 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.0820017345217821E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 82 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.4757532669545981E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 83 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.2034709874249074E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 84 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.2045145143276841E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 85 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.3979707936282466E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 86 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.7466029450806673E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 87 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2199908578102168E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 88 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7947532349182893E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 89 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4506396084357220E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 90 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1724066162344116E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 91 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.4716456899845980E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 92 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.6552097993953794E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 93 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.1951554997108360E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 94 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.0069948187569935E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 95 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.0549785751409217E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 96 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.2820413053968878E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 97 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 1.0000000000000000 - SCF error (MAXDQ) = 2.6489921367556235E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 98 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1408430583846894E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 99 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7345014313718821E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 100 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4017675908917226E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 101 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1283196599265466E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 102 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.1737728524776685E-013 SCF Tol = 9.9999999999999998E-013 - Time for GETMDF-QNEUTRAL QCONSISTENCY 81.000000000000000 - Getting forces ... - Time for GETMDF-GETFORCE 19.000000000000000 - Time getdeltaq 0.0000000000000000 - Time for GETMDF 115.00000000000000 - Time for GETMDF = 115.00000000000000 - Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.185008458301187 2.1668798968981102 18.001969159635813 5.5668613809083443 - Writing trajectory into trajectory.xyz ... - HOMO= -5.8455898162715929 LUMO= -3.9908521874271989 - EGAP= 1.8547376288443940 - Lattice vectors: - a= 10.799995700427090 0.0000000000000000 0.0000000000000000 - b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 - c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 - - Inside MDON= 1 and RELAXME= 0 ... - LIBCALLS 7 - KON = 0 ... - Time get H 14.000000000000000 - XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... - Doing XBO ... - Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 - Doing QCONSISTENCY ... - SCF ITER = 1 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8939869375197871E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 2 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2348265129210834E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 3 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.1796093418031735E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 4 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.5147970583337980E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 5 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.7891682211974587E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 6 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6547652568864599E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 7 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8962536690965148E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 8 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3796179705063416E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 9 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0208445622330586E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 10 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.6678458410861516E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 11 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.8343887245504433E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 12 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.4876803315063718E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 13 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.4826428578638158E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 14 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.7221163107382651E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 15 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1398051344090341E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 16 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6895834577823621E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 17 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3387249255147893E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 18 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0635678166703855E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 19 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.4670165469535874E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 20 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.7511254836061241E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 21 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.3893901860613269E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 22 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.3062148503247855E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 23 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.4430935748730462E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 24 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.7543953978304003E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 25 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2043110139424726E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 26 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7646021533757050E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 27 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4129166143739269E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 28 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1315096641872913E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 29 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.0626272639671157E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 30 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.2592315196740032E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 31 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.8151080306600988E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 32 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.6585204960258864E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 33 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.7321208450347143E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 34 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.9900377669367373E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 35 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.3955643566608842E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 36 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9193179097154456E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 37 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5377729667420681E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 38 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2320902724738403E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 39 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.8718138108466746E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 40 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.9096061411654262E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 41 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.3374684855510566E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 42 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.0778455484845608E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 43 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.0686062074968277E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 44 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.2599748522876837E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 45 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6120719032185491E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 46 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0929473243391783E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 47 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6770024369172631E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 48 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3437281798367451E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 49 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0766917579729807E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 50 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.6272765376094185E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 51 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.9128704316412382E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 52 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.5391814468563894E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 53 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.4384895758753373E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 54 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.5565359102207594E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 55 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8498496895679182E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 56 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2835967117273981E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 57 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8298659920645832E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 58 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4662975500456810E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 59 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1749725414844647E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 60 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.4153298491050919E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 61 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.5447881275891859E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 62 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.0459073303320565E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 63 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.8448260958622313E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 64 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.8823777526175718E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 65 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.1111551113127689E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 66 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.4931539055472740E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 67 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9979142784620763E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 68 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6010641701313943E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 69 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2830501106009251E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 70 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0282243945169967E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 71 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.2401374612572909E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 72 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.6035266144126581E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 73 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.2920290372071577E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 74 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.2410697176364920E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 75 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 1.0000000000000000 - SCF error (MAXDQ) = 3.3988811765084392E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 76 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.7239543953783141E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 77 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1830670604572333E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 78 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7496226689672767E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 79 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4022250027778682E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 80 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1236944708059582E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 81 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.0061069712987774E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 82 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.2183148347448878E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 83 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.7859939062154808E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 84 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 1.0000000000000000 - SCF error (MAXDQ) = 4.6365800088210563E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 85 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.7167824373796066E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 86 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.9788616018322500E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 87 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.3876012278378766E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 88 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9181212174146367E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 89 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5507817252569112E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 90 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2534195903413092E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 91 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0125900118396203E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 92 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.1905593418696299E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 93 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.6238126095186090E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 94 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.3547166700695925E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 95 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.3337555766242986E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 96 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.5016434196677437E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 97 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8309576904916867E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 98 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2932766796657233E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 99 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8535173396116988E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 100 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5006884623858241E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 101 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2186918141310343E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 102 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.8543395665728895E-013 SCF Tol = 9.9999999999999998E-013 - Time for GETMDF-QNEUTRAL QCONSISTENCY 133.00000000000000 - Getting forces ... - Time for GETMDF-GETFORCE 29.000000000000000 - Time getdeltaq 0.0000000000000000 - Time for GETMDF 176.00000000000000 - Time for GETMDF = 176.00000000000000 - Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.233462397626681 2.1869245251667304 17.985842659813542 5.5656930380440146 - Writing trajectory into trajectory.xyz ... - HOMO= -5.8422707287066258 LUMO= -3.9879045853794040 - EGAP= 1.8543661433272218 - Lattice vectors: - a= 10.799995700427090 0.0000000000000000 0.0000000000000000 - b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 - c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 - - Inside MDON= 1 and RELAXME= 0 ... - LIBCALLS 8 - KON = 0 ... - Time get H 21.000000000000000 - XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... - Doing XBO ... - Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 1.0000000000000000 - Doing QCONSISTENCY ... - SCF ITER = 1 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7538191296780914E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 2 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1517290873994668E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 3 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.6908405806839220E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 4 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.2304625537944460E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 5 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.6263749074008089E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 6 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5637603441257539E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 7 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8472664530098104E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 8 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3549058906421330E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 9 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0098909173874571E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 10 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.6340257908880105E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 11 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.8402760762499284E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 12 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.5126394746275444E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 13 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.5151206122230327E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 14 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.7558781598369109E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 15 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1716919774483756E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 16 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7181815887967744E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 17 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3635832091085653E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 18 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0847416984405278E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 19 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.6449153380074861E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 20 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.8991703319420949E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 21 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.5117550745054089E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 22 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.4068571882105445E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 23 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.5255712605319900E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 24 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8218063525820014E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 25 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2592974316504311E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 26 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8093862761414670E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 27 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4493493905254340E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 28 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1611221494289836E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 29 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.3031503753948641E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 30 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.4544862096459497E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 31 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.9735448156850168E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 32 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.7870360599944206E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 33 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.8363351795300815E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 34 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.0745250134689428E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 35 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.4640441385059830E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 36 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9748127717544861E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 37 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5827376165233886E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 38 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2685174148874268E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 39 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0166880095585640E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 40 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.1485850400575544E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 41 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.5309983576788966E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 42 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.2345524004238086E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 43 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 1.0000000000000000 - SCF error (MAXDQ) = 4.1954831053736541E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 44 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.3626895801219803E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 45 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6952178022732198E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 46 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1602462552117174E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 47 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7314698430581643E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 48 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3878065008299245E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 49 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1123597776219185E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 50 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.9158760596674824E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 51 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.1463646111880053E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 52 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.7280773013701491E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 53 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.5912943003045825E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 54 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.6801364844407658E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 55 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.9498199216604348E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 56 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.3644470159567277E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 57 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8952510227876473E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 58 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5191709445971924E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 59 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2177236996535612E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 60 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.7610155513905283E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 61 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.8242570200615091E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 62 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.2718379378878808E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 63 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.0274722163123897E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 64 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.0300225379041876E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 65 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.2304912078728876E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 66 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5896007560533008E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 67 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0758832430800567E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 68 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6640679945112424E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 69 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3339660487332594E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 70 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0693577134901489E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 71 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.5725759824129000E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 72 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.8720407142564000E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 73 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.5091398110107548E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 74 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.4164871759733160E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 75 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.5405611775729540E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 76 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8383806416343305E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 77 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2754309547678986E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 78 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8242318766681365E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 79 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4625256561373590E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 80 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1724976545224308E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 81 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.3993257621605153E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 82 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.5357275974852200E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 83 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.0419669267730569E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 84 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.8437920341370955E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 85 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.8842262739535727E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 86 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.1137759037846990E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 87 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.4967583556190220E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 88 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0020873847670373E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 89 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6043610884253212E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 90 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2871037569084365E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 91 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0328626842692756E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 92 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.2773787823953171E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 93 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.6298078138515848E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 94 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.3232973584727006E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 95 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.2906789232688425E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 96 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.4712233087930144E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 97 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8074209623696333E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 98 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2762902673889585E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 99 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8338663920758336E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 100 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4847012508312218E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 101 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2009282457370318E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 102 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.7211128036178707E-013 SCF Tol = 9.9999999999999998E-013 - Time for GETMDF-QNEUTRAL QCONSISTENCY 120.00000000000000 - Getting forces ... - Time for GETMDF-GETFORCE 28.000000000000000 - Time getdeltaq 0.0000000000000000 - Time for GETMDF 170.00000000000000 - Time for GETMDF = 170.00000000000000 - Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.286034863894670 2.2087753139930353 17.968379390330966 5.5644044798292827 - Writing trajectory into trajectory.xyz ... - HOMO= -5.8386648650799913 LUMO= -3.9847055268491474 - EGAP= 1.8539593382308439 - Lattice vectors: - a= 10.799995700427090 0.0000000000000000 0.0000000000000000 - b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 - c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 - - Inside MDON= 1 and RELAXME= 0 ... - LIBCALLS 9 - KON = 0 ... - Time get H 21.000000000000000 - XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... - Doing XBO ... - Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 - Doing QCONSISTENCY ... - SCF ITER = 1 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4741268363969606E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 2 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.7833792210610948E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 3 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.6091395307876777E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 4 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.5502478017422909E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 5 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.1944090647053613E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 6 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2861843014021499E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 7 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6664151039131880E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 8 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2352061928491143E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 9 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.2928165855843403E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 10 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.0810968413548281E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 11 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.4537861556847034E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 12 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.2374217326690555E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 13 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.3156498551911717E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 14 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6089489572456159E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 15 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0618999523280834E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 16 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6351190091468126E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 17 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3000861627188165E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 18 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0357848881770160E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 19 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.2648394754913923E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 20 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.6024736231851122E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 21 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.2791441849331378E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 22 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.2238761513546663E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 23 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.3812576439640196E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 24 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.7077630366800776E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 25 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1690391606599135E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 26 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7378710955640031E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 27 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3926368015892976E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 28 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1161197842612935E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 29 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 1.0000000000000000 - SCF error (MAXDQ) = 8.9458835474953702E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 30 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.1707624105243895E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 31 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.7481717941065824E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 32 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.6079842581647767E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 33 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.6940690584241764E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 34 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.9614800216570814E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 35 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.3742156307626772E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 36 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9034323741617953E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 37 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5260174397457860E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 38 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2234478314887554E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 39 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.8087737709917633E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 40 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.8640607537039386E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 41 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.3049493781441868E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 42 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.0549719454728859E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 43 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.0528279487972441E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 44 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.2493749024808949E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 45 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6052156476552568E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 46 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0887656337897909E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 47 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6747035691544454E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 48 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3427291478684822E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 49 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0765671487611428E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 50 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.6316979341916067E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 51 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.9207585440267394E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 52 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.5489854933199467E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 53 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.4491379913580431E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 54 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.5673096032695639E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 55 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8602776147579334E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 56 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2933924093138103E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 57 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8388705447236475E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 58 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4744384824183498E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 59 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1822364864855217E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 60 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.4795171712291904E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 61 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.6009920579878099E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 62 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.0947713542702786E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 63 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.8870483215779359E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 64 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.9186864864149129E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 65 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.1422282553705827E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 66 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5196269515248559E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 67 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0204080630747967E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 68 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6201116004310734E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 69 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2991292486219663E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 70 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0417651186145349E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 71 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.3536733086475579E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 72 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.6988481428609248E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 73 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.3718740566921497E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 74 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.3078096645388086E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 75 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.4545744043157356E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 76 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.7702129479223458E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 77 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2215340678144457E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 78 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7815393604792007E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 79 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4287349081598677E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 80 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1457435000750138E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 81 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.1881613428768105E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 82 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.3694161883963716E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 83 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.9104499072759609E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 84 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.7397197278087333E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 85 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.8003600266733883E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 86 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.0483171542527998E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 87 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.4445334645406547E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 88 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9613644042237866E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 89 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5735857061827119E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 90 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2606138355408802E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 91 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0109912906841600E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 92 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.1177287114542196E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 93 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.5130123516610183E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 94 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.2193804833677859E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 95 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.1902037395402658E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 96 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.3502089991088724E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 97 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6960655929997301E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 98 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1571633368466792E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 99 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7303936061807690E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 100 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3944401189291966E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 101 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1204370764517080E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 102 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.9839247152667667E-013 SCF Tol = 9.9999999999999998E-013 - Time for GETMDF-QNEUTRAL QCONSISTENCY 121.00000000000000 - Getting forces ... - Time for GETMDF-GETFORCE 28.000000000000000 - Time getdeltaq 0.0000000000000000 - Time for GETMDF 170.00000000000000 - Time for GETMDF = 170.00000000000000 - Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.342707097538767 2.2324393466062808 17.949590649200296 5.5629924336733385 - Writing trajectory into trajectory.xyz ... - HOMO= -5.8347721485502806 LUMO= -3.9812548071252101 - EGAP= 1.8535173414250705 - Lattice vectors: - a= 10.799995700427090 0.0000000000000000 0.0000000000000000 - b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 - c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 - - Inside MDON= 1 and RELAXME= 0 ... - LIBCALLS 10 - KON = 0 ... - Time get H 22.000000000000000 - XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... - Doing XBO ... - Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 - Doing QCONSISTENCY ... - SCF ITER = 1 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0790271097165238E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 2 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.2950453553326522E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 3 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.0263012033358034E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 4 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.5311780064590792E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 5 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5289273241348997E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 6 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8445121560959343E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 7 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3680027722346999E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 8 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0297237432597139E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 9 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.8501603059732972E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 10 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.0487062280212278E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 11 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.7015116120574518E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 12 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.6801381741513595E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 13 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8967545554481333E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 14 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2901172432643335E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 15 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8166812873565696E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 16 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4448988313797706E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 17 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1515122609795370E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 18 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.1910613253309847E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 19 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.3446190348880336E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 20 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.8743116249759808E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 21 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.7014871378037171E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 22 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.7647217734804173E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 23 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.0157535469310659E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 24 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.4164801556869620E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 25 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9367080037246964E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 26 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5524417000145618E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 27 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2445695376950283E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 28 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.9784385645396156E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 29 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.0008421114996509E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 30 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.4155091148432319E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 31 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.1445022837270926E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 32 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.1254214346864160E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 33 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.3082853181376493E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 34 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6530475754071858E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 35 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1276143631343558E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 36 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7062606623152732E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 37 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3683637811734428E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 38 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0973896467092459E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 39 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.8008131537975487E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 40 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.0580884470317073E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 41 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.6604836196072483E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 42 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.5396460923718962E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 43 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.6407628445367379E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 44 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.9198776840821949E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 45 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.3417406613823744E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 46 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8780833088705151E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 47 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5062351921280026E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 48 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2080159805805124E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 49 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.6884543721031946E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 50 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.7703106171611580E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 51 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.2319541749289442E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 52 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.9981837335622004E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 53 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.0086894470547918E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 54 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.2151020734616509E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 55 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5786308865960450E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 56 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0681693246871191E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 57 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6587663465017499E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 58 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3304146673220885E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 59 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0670657024647312E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 60 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.5584925813009249E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 61 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.8644465667233590E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 62 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.5057627346144500E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 63 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.4160273215965162E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 64 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.5419966959437943E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 65 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8409810060026075E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 66 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2787107756272462E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 67 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8277455104964702E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 68 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4660377356534582E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 69 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1759120344123630E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 70 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.4320840027251052E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 71 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.5655082198977652E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 72 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.0685279024141892E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 73 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.8677128994256691E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 74 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.9045300326279175E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 75 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.1319435933596651E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 76 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5122792735032817E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 77 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0152213231483529E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 78 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6165735416961979E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 79 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2967182883016903E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 80 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0401945971239002E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 81 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.3442364129382440E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 82 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.6942229537403364E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 83 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.3695492496785846E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 84 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.3070436106518173E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 85 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.4548586214100396E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 86 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.7725599593964034E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 87 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2229773577464584E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 88 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7834622667578515E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 89 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4321210883849744E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 90 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1479706074624119E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 91 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.2130747475493990E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 92 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.3865358274360915E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 93 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.9310334421525113E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 94 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.7544190806547704E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 95 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.8211656061548638E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 96 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.0635494141506570E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 97 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.4609203563841220E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 98 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9693136010801027E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 99 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5742962489184720E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 100 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2618794897889529E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 101 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0149658891123181E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 102 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.1135098639606440E-013 SCF Tol = 9.9999999999999998E-013 - Time for GETMDF-QNEUTRAL QCONSISTENCY 121.00000000000000 - Getting forces ... - Time for GETMDF-GETFORCE 28.000000000000000 - Time getdeltaq 0.0000000000000000 - Time for GETMDF 171.00000000000000 - Time for GETMDF = 171.00000000000000 - Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.403458447068978 2.2579240023078606 17.929488723261116 5.5614533974188864 - Writing trajectory into trajectory.xyz ... - HOMO= -5.8305925254899469 LUMO= -3.9775522313753617 - EGAP= 1.8530402941145852 - Lattice vectors: - a= 10.799995700427090 0.0000000000000000 0.0000000000000000 - b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 - c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 - - Inside MDON= 1 and RELAXME= 0 ... - LIBCALLS 11 - KON = 0 ... - Time get H 22.000000000000000 - XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... - Doing XBO ... - Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 - Doing QCONSISTENCY ... - SCF ITER = 1 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.0244023134472524E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 2 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.2650637906618272E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 3 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.0769206863119347E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 4 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2592941704819847E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 5 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6856318884768129E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 6 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2753381066807901E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 7 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.7646914333582302E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 8 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.5507362349624962E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 9 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.8860079308153956E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 10 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.6180372826865046E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 11 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.6417651271625218E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 12 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8833781997184005E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 13 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2900105638723467E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 14 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8231017981817921E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 15 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4540518993211293E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 16 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1613320634484836E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 17 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.2852876740101564E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 18 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.4299417841539039E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 19 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.9489658529088274E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 20 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.7653933324065534E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 21 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.8186337832035733E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 22 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.0607786924985447E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 23 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.4538175665833606E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 24 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9675134181884602E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 25 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5777643225023397E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 26 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2653289147568358E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 27 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0148281065269771E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 28 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.1395883915202916E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 29 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.5287218486975718E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 30 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.2367978187195519E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 31 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.2006112885850655E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 32 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.3695048713422437E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 33 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.7028690137154143E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 34 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1681436230824858E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 35 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7392193853993376E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 36 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3951577650939129E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 37 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1191658311204833E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 38 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.9777479739261423E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 39 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.2018151420216725E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 40 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.7772075101603093E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 41 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.6344188731062275E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 42 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.7176955824946845E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 43 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.9823155101027510E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 44 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.3924039793676855E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 45 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9191838118715054E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 46 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5395712726906652E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 47 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2350490985468809E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 48 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.9076297610523056E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 49 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.9479762105094665E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 50 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.3759446389255459E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 51 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.1148591140304234E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 52 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.1032151454345467E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 53 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.2916683601058594E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 54 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6406378861310031E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 55 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1183764520316117E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 56 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6994126772473805E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 57 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3633150164338304E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 58 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0936910488368312E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 59 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.7739373544337695E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 60 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.0387513595449036E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 61 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.6467579501173759E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 62 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.5300476703147297E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 63 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.6341991638266791E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 64 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.9155160508054223E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 65 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.3389801206974425E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 66 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8764410025795542E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 67 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5053793767094703E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 68 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2077097100160472E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 69 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.6889896106233664E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 70 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.7730555325672412E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 71 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.2360228092472880E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 72 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.0030468656814264E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 73 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.0138137258338702E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 74 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.2201397104358875E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 75 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5834689942882960E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 76 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0727619620686255E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 77 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6629786436794802E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 78 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3341328042315581E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 79 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0703415931345717E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 80 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.5884632738952860E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 81 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.8896666149953489E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 82 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.5281335065160420E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 83 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.4345194183392778E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 84 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.5586644742124918E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 85 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8553825970334401E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 86 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2919000031151882E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 87 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8375745369780816E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 88 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4743539722417154E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 89 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1830314505800743E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 90 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.4872998346318127E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 91 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.6194606180024493E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 92 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.0997873418955351E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 93 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.8987480738560407E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 94 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.9390712913700554E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 95 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.1552538359846949E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 96 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5321966745650570E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 97 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0317081350640365E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 98 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6344703368531555E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 99 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3049561431444090E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 100 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0540457395791236E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 101 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.3888451740676828E-013 SCF Tol = 9.9999999999999998E-013 - Time for GETMDF-QNEUTRAL QCONSISTENCY 99.000000000000000 - Getting forces ... - Time for GETMDF-GETFORCE 20.000000000000000 - Time getdeltaq 0.0000000000000000 - Time for GETMDF 141.00000000000000 - Time for GETMDF = 141.00000000000000 - Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.468266296797687 2.2852369122191525 17.908086904279639 5.5597836445870916 - Writing trajectory into trajectory.xyz ... - HOMO= -5.8261259707631750 LUMO= -3.9735976195725402 - EGAP= 1.8525283511906347 - Lattice vectors: - a= 10.799995700427090 0.0000000000000000 0.0000000000000000 - b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 - c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 - - Inside MDON= 1 and RELAXME= 0 ... - LIBCALLS 12 - KON = 0 ... - Time get H 16.000000000000000 - XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... - Doing XBO ... - Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 - Doing QCONSISTENCY ... - SCF ITER = 1 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.6101827632020189E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 2 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6170403096543726E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 3 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9294762716841607E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 4 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4443472120317935E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 5 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0956219536546463E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 6 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.4050124189150033E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 7 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.5084142790139410E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 8 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.0783267753939931E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 9 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.9867833076612236E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 10 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.1450831826895786E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 11 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.4905653945972439E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 12 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9781355887582563E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 13 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5747692383882850E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 14 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2558932485173813E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 15 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0029647244591544E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 16 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.0647831566693640E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 17 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.4838450617887844E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 18 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.2099907784430854E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 19 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.1847101543091014E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 20 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.3601804137806113E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 21 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6975037056731210E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 22 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1651540053957419E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 23 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7376470597740834E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 24 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3944225413231592E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 25 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1189166343905654E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 26 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.9779953065249885E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 27 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.2035259039981980E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 28 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.7796197980852781E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 29 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.6370842816667590E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 30 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.7203569671628856E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 31 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.9848316394076591E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 32 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.3947043810146340E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 33 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9212403725710203E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 34 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5413804790309626E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 35 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2366215340620101E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 36 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.9211688420197675E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 37 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.9595436219825899E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 38 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.3857645771214777E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 39 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.1231505038273895E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 40 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.1101798342602081E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 41 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.2974943131591772E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 42 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6454938906184111E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 43 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1224083890380996E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 44 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7027486776122203E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 45 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3660655717728787E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 46 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0959528906617777E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 47 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.7924818981122144E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 48 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.0539169394479018E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 49 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.6591147767903749E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 50 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.5401024051372474E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 51 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.6423530413998151E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 52 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.9221163488912794E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 53 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.3442929375505628E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 54 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8807259305475554E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 55 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5088216009928601E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 56 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2104569790949427E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 57 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.7109016383711833E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 58 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.7905584205950618E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 59 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.2499512232250254E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 60 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.0139905560797615E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 61 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.0224330533078501E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 62 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.2269442673538151E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 63 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5887803012381028E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 64 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0768127217962729E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 65 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6660790524980484E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 66 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3365881734728191E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 67 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0722482901570629E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 68 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.6017704070684431E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 69 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.9005845482195127E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 70 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.5357052275439855E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 71 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.4408721144861829E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 72 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.5624836414172023E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 73 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8579028032993392E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 74 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2926616161100810E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 75 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8391443923349016E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 76 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4752910004744990E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 77 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1835310509411556E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 78 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.4943608530684287E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 79 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.6166850604408864E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 80 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.1095573045122364E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 81 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.9008797020633210E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 82 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.9313441391186643E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 83 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.1535662969872646E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 84 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5296875705294042E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 85 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0305312986579338E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 86 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6286305637436271E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 87 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3055334591172141E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 88 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0467182676165976E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 89 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.4010576273385595E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 90 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.7339467335614245E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 91 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.4078963529491375E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 92 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.3391956694449618E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 93 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.4812153160146408E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 94 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.7964297544258443E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 95 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2446489111871415E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 96 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8003376567321538E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 97 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4395151737289780E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 98 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1635137298071641E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 99 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.2792440398170584E-013 SCF Tol = 9.9999999999999998E-013 - Time for GETMDF-QNEUTRAL QCONSISTENCY 84.000000000000000 - Getting forces ... - Time for GETMDF-GETFORCE 20.000000000000000 - Time getdeltaq 0.0000000000000000 - Time for GETMDF 120.00000000000000 - Time for GETMDF = 120.00000000000000 - Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.537105990300592 2.3143859114247722 17.885399505578739 5.5579792301810338 - Writing trajectory into trajectory.xyz ... - HOMO= -5.8213724934158764 LUMO= -3.9693908117964840 - EGAP= 1.8519816816193924 - Lattice vectors: - a= 10.799995700427090 0.0000000000000000 0.0000000000000000 - b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 - c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 - - Inside MDON= 1 and RELAXME= 0 ... - LIBCALLS 13 - KON = 0 ... - Time get H 15.000000000000000 - XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... - Doing XBO ... - Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 - Doing QCONSISTENCY ... - SCF ITER = 1 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.9380658018798336E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 2 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.4534066900638880E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 3 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8950121011903640E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 4 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9096509381832938E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 5 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2804414621876425E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 6 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.7389532735038244E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 7 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.0758550223405372E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 8 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.3040060246735123E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 9 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.1047781157944598E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 10 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2782047521685556E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 11 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6977485263702796E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 12 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2825306380626067E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 13 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.8023583692041782E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 14 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.5655294825338615E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 15 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.8862389608949073E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 16 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.6095717437077965E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 17 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.6286115361106042E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 18 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8681836639510294E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 19 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2744528179519108E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 20 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8081864376240375E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 21 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4403307733834581E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 22 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1490596796726038E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 23 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.2357541103815777E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 24 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.4216409906568970E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 25 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.9606237803322415E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 26 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.7852920053159664E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 27 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.8405667499574747E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 28 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.0816682270451423E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 29 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.4723218479127951E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 30 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9832208271175489E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 31 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5907342174603656E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 32 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2758351815023161E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 33 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0232202893867282E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 34 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.2059059924866062E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 35 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.5806754556696490E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 36 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.2771999747847076E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 37 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.2318239334981911E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 38 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.3934677778901801E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 39 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.7211518482950225E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 40 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1820019324714224E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 41 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7496491766522126E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 42 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4078980692389109E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 43 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1386345288855182E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 44 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.2085606251401941E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 45 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.4472972455552622E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 46 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.0229562781621837E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 47 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.8711184641447858E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 48 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.9396614304187949E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 49 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.1864218930088839E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 50 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5772973200055560E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 51 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0847042980776109E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 52 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6863402785283199E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 53 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3641694440735819E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 54 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1036083491511306E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 55 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.9286668059074259E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 56 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.2241074233758695E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 57 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.8453214490938876E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 58 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.7299937300238071E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 59 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.8277154779109424E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 60 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.0977604925652713E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 61 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5071801301734808E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 62 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0293324798359436E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 63 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6426674465108704E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 64 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3297685175217566E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 65 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0765468516638066E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 66 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.7160656470075537E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 67 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.0572947485914028E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 68 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.7145554954729505E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 69 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.6277526255522616E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 70 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.7477632108817716E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 71 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.0354441182822711E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 72 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.4586344071764188E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 73 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9915613602705662E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 74 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6133350211333664E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 75 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3070178273011379E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 76 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0590306409596906E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 77 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.5802920324340448E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 78 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.9527716917150428E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 79 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.6343485432819307E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 80 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.5655257352450462E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 81 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.7013170306465781E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 82 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.0000446571420980E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 83 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.4318880242901741E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 84 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9716339672015692E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 85 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5980661238756966E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 86 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2960299500264227E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 87 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0509260128799269E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 88 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.5209617139980764E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 89 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.8968164512739349E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 90 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.6017412930486898E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 91 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.5383696800627149E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 92 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.6861624863604447E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 93 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.9920510513647969E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 94 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.4277246879478298E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 95 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9714230248268905E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 96 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6037171590710386E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 97 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2961853812498703E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 98 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0582645870726992E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 99 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.4909856923331972E-013 SCF Tol = 9.9999999999999998E-013 - Time for GETMDF-QNEUTRAL QCONSISTENCY 85.000000000000000 - Getting forces ... - Time for GETMDF-GETFORCE 20.000000000000000 - Time getdeltaq 0.0000000000000000 - Time for GETMDF 120.00000000000000 - Time for GETMDF = 120.00000000000000 - Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.609950749620715 2.3453789870091533 17.861441879155276 5.5560359970604951 - Writing trajectory into trajectory.xyz ... - HOMO= -5.8163321427609969 LUMO= -3.9649316739067570 - EGAP= 1.8514004688542398 - Lattice vectors: - a= 10.799995700427090 0.0000000000000000 0.0000000000000000 - b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 - c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 - - Inside MDON= 1 and RELAXME= 0 ... - LIBCALLS 14 - KON = 0 ... - Time get H 15.000000000000000 - XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... - Doing XBO ... - Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 - Doing QCONSISTENCY ... - SCF ITER = 1 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.7526362801672040E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 2 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.9767182338175129E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 3 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.6687462576698859E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 4 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2567261495776147E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 5 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3917972545074431E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 6 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.6116279022796505E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 7 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.3498059585010971E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 8 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.4636238048368906E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 9 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5576726717113640E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 10 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8986151009092733E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 11 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4170302955052172E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 12 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0634610614324025E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 13 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.0258254788634353E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 14 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.0909234998240969E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 15 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.6481028350586762E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 16 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.5662889261600661E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 17 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.7506282271883009E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 18 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1322022606296009E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 19 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6607195903683980E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 20 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2993120048987450E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 21 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0208198917394107E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 22 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.0513341306209796E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 23 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.3728366497262101E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 24 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.0606776766937145E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 25 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.0305495709880290E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 26 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.2186531707667498E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 27 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5764414138818026E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 28 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0667717044453582E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 29 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6610758182267205E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 30 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3372679333878423E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 31 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0781902061163251E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 32 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.7045154828491178E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 33 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.0355537340471841E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 34 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.6924076119457823E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 35 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.6098213335454830E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 36 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.7577613265504795E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 37 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.0750689650194118E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 38 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5150615712288271E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 39 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0561040414701637E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 40 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6802492475154196E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 41 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3726492542609492E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 42 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1210475336920211E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 43 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.1534617885358216E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 44 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.4723847443003422E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 45 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.0990056782728175E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 46 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 1.0000000000000000 - SCF error (MAXDQ) = 4.9773261401320212E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 47 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.0614447693876343E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 48 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.3137564470209213E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 49 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.7034818605997657E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 50 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2054409742899850E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 51 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7990450018601223E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 52 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4674644388534830E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 53 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1969506941156283E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 54 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.7627189665772107E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 55 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.9626032434276794E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 56 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.4942892175068323E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 57 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.2966561137068879E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 58 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.3198373766983877E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 59 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.5231518813461093E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 60 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8733909696043725E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 61 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.3480003497056146E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 62 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9201074064056911E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 63 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5701566713488546E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 64 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2839536100983651E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 65 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0498962810245871E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 66 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.5849749531519137E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 67 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.0196037871284034E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 68 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.7396509767215775E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 69 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.6929737873568911E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 70 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.8370795429898408E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 71 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.1371161224313937E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 72 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5648583257265045E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 73 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0969659342284785E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 74 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7144197173024622E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 75 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4015466565098222E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 76 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1457768067657526E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 77 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.3664520584013644E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 78 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.6573414276026597E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 79 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.2599925243489452E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 80 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.1164517067547877E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 81 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.1825987118215835E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 82 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.4188873954121846E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 83 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.7944424552117653E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 84 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2846058378434009E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 85 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8671508783540958E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 86 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5259016272750614E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 87 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2473688748571021E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 88 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0197065414274675E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 89 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.3317797106019498E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 90 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.8121064344950355E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 91 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.5707660706616480E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 92 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.5488057764941914E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 93 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.7182479317721118E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 94 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.0366820169547282E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 95 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.4843460622037128E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 96 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0297097336197112E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 97 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6564527527407336E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 98 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3533618670180658E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 99 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1097789354153065E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 100 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.0327745283502736E-013 SCF Tol = 9.9999999999999998E-013 - Time for GETMDF-QNEUTRAL QCONSISTENCY 82.000000000000000 - Getting forces ... - Time for GETMDF-GETFORCE 21.000000000000000 - Time getdeltaq 0.0000000000000000 - Time for GETMDF 118.00000000000000 - Time for GETMDF = 118.00000000000000 - Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.686771590638671 2.3782242186242653 17.836230433088293 5.5539495829127059 - Writing trajectory into trajectory.xyz ... - HOMO= -5.8110050148531647 LUMO= -3.9602201035765905 - EGAP= 1.8507849112765742 - Lattice vectors: - a= 10.799995700427090 0.0000000000000000 0.0000000000000000 - b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 - c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 - - Inside MDON= 1 and RELAXME= 0 ... - LIBCALLS 15 - KON = 0 ... - Time get H 16.000000000000000 - XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... - Doing XBO ... - Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 - Doing QCONSISTENCY ... - SCF ITER = 1 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2734690781073255E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 2 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.8820079613111105E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 3 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 1.0000000000000000 - SCF error (MAXDQ) = 4.9075432715786071E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 4 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.0786100816153628E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 5 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9494916898641357E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 6 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2487815414905512E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 7 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.1103345149391437E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 8 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.3525762971062818E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 9 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.5970220595671343E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 10 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6807133716222342E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 11 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0460855021220414E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 12 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5702035178832841E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 13 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2113700147453610E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 14 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 1.0000000000000000 - SCF error (MAXDQ) = 9.3927950384320447E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 15 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.3181389851240120E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 16 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.7275795451561251E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 17 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.5016695222166447E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 18 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.5519751366952512E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 19 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8126782173898413E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 20 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2345257697398146E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 21 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7804558731238096E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 22 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4224235972193355E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 23 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1390883491668724E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 24 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.1412140434954381E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 25 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.3496151227203654E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 26 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.9189536018022793E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 27 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.7737456844165749E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 28 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.8550561003436457E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 29 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.1166677958438527E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 30 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5221893267257656E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 31 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0428583229481490E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 32 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6558640651975765E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 33 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3430595088292918E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 34 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0899673289488376E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 35 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.8500858852480491E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 36 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.1890173725108752E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 37 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.8419187798364192E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 38 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.7488070531453985E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 39 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.8613437580714560E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 40 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.1405207312484862E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 41 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5548216153747916E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 42 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0787563026480882E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 43 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6916892786600357E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 44 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3769017670473005E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 45 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1208388805972191E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 46 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.1250432210365773E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 47 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.4297244245791205E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 48 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.0499483978126989E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 49 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.9268334523233648E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 50 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.0125251121736483E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 51 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.2681222728037085E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 52 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6619940363126204E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 53 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1684130824262127E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 54 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7664479434742475E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 55 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4390706293276878E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 56 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1724234139087741E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 57 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.5522748599918827E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 58 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.7830231148823259E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 59 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.3417215923067261E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 60 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.1675469459055989E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 61 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.2109262743394993E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 62 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.4315131847151292E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 63 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.7964727200568973E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 64 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2790347387058318E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 65 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8573966809043441E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 66 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5138225117894422E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 67 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2338325916516624E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 68 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0056740995523228E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 69 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.1971851528805928E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 70 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.6817740229652145E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 71 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.4466198218250383E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 72 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.4400227938723447E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 73 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.6194591768179407E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 74 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.9506808107981897E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 75 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.4054824798724894E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 76 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9611112733741720E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 77 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5989376489500273E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 78 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3036161039536864E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 79 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0628775637400167E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 80 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.6663010101517557E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 81 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.0660921558385326E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 82 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.7623461557909650E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 83 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.6981307733062749E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 84 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.8315572936653552E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 85 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.1244784537420855E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 86 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5479618415147343E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 87 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0775492437508092E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 88 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6945223002551302E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 89 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3818834965206861E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 90 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1271539257506902E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 91 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.1882057517977955E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 92 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.4977801745035322E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 93 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.1121108174688743E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 94 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.9840132021472527E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 95 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 1.0000000000000000 - SCF error (MAXDQ) = 4.0749625895841746E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 96 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.3170133306725802E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 97 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.7113866707395573E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 98 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2044588376957108E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 99 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7975620991705910E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 100 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4660495040175192E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 101 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1954881529163686E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 102 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.7144514654701197E-013 SCF Tol = 9.9999999999999998E-013 - Time for GETMDF-QNEUTRAL QCONSISTENCY 87.000000000000000 - Getting forces ... - Time for GETMDF-GETFORCE 20.000000000000000 - Time getdeltaq 0.0000000000000000 - Time for GETMDF 123.00000000000000 - Time for GETMDF = 123.00000000000000 - Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.767537235066232 2.4129297210731311 17.809782649035924 5.5517154278530780 - Writing trajectory into trajectory.xyz ... - HOMO= -5.8053912593467443 LUMO= -3.9552560366809097 - EGAP= 1.8501352226658345 - Lattice vectors: - a= 10.799995700427090 0.0000000000000000 0.0000000000000000 - b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 - c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 - - Inside MDON= 1 and RELAXME= 0 ... - LIBCALLS 16 - KON = 0 ... - Time get H 16.000000000000000 - XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... - Doing XBO ... - Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 - Doing QCONSISTENCY ... - SCF ITER = 1 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5333805648860777E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 2 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.6241752464352182E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 3 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.0970372584363552E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 4 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.9066106711702631E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 5 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5372342830056738E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 6 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6739946099912917E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 7 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1241995219881673E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 8 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.6965694793873496E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 9 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.3764649065235481E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 10 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.8324642069631487E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 11 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.7856423413274989E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 12 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1130768888599771E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 13 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6427182030409604E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 14 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2827536661175198E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 15 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0058505624899183E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 16 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.9178061904716657E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 17 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.2549778739096062E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 18 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.9575222736408797E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 19 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.9408762926407270E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 20 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.1411324045160782E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 21 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5097326694534239E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 22 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0095850516876901E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 23 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6122079693148272E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 24 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2956208536585301E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 25 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0427780202104664E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 26 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.4039988783590758E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 27 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.7809611663527392E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 28 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.4770419258831637E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 29 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.4278781693440905E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 30 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.5825447012305389E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 31 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.9006226878180996E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 32 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.3499412888927651E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 33 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9048293363743696E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 34 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5447552905722972E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 35 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2532647389873475E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 36 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0171468379782667E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 37 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.2577788740323399E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 38 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.7060248387651455E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 39 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.4472228894208996E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 40 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.4256888431792873E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 41 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.5964308531255540E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 42 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.9230647446976121E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 43 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.3761459622129166E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 44 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9318300747972472E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 45 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5707965195232987E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 46 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2773827962053730E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 47 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0388862936583365E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 48 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.4500054287062198E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 49 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.8736079161801911E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 50 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.5917604657729214E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 51 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.5493140476970950E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 52 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.7014766696152890E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 53 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.0118531890721556E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 54 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.4508753804219907E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 55 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9945060159010097E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 56 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6232128752236008E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 57 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3211157168235843E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 58 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0753001600249945E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 59 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.7527045611324183E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 60 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.1248862365536070E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 61 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.8001065061930035E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 62 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.7218765564238652E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 63 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.8442887762002442E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 64 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.1299586256139378E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 65 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5484787613549997E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 66 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0751226292858860E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 67 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6897659937953335E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 68 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3760379502514297E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 69 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1206039429723091E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 70 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.1263308021893863E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 71 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.4329153942898074E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 72 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.0539151469640728E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 73 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.9310311389660910E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 74 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.0165692993809898E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 75 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.2719005282899616E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 76 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6653435014623028E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 77 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1713597586625610E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 78 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7689738562864932E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 79 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4412404603092455E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 80 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1742762318078803E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 81 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.5671137678721152E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 82 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.7952977406425816E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 83 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.3529514982008095E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 84 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.1764370567752849E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 85 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.2176484527089997E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 86 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.4384162184153411E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 87 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8014479624971500E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 88 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2832735702138507E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 89 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8615331498494925E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 90 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5171863765317539E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 91 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2363332579923281E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 92 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0078049506034858E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 93 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.2134299361769081E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 94 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.6924243924404436E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 95 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.4606319466188324E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 96 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.4467762805311395E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 97 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.6266545322405364E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 98 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.9558577807620168E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 99 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.4146240562572530E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 100 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9767520953450912E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 101 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6070478281449141E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 102 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3108403251749223E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 103 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0668133043623129E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 104 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.7041485130612273E-013 SCF Tol = 9.9999999999999998E-013 - Time for GETMDF-QNEUTRAL QCONSISTENCY 88.000000000000000 - Getting forces ... - Time for GETMDF-GETFORCE 19.000000000000000 - Time getdeltaq 1.0000000000000000 - Time for GETMDF 124.00000000000000 - Time for GETMDF = 124.00000000000000 - Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.852214018356442 2.4495035839482422 17.782117099998853 5.5493287827011564 - Writing trajectory into trajectory.xyz ... - HOMO= -5.7994910867822735 LUMO= -3.9500394540839707 - EGAP= 1.8494516326983028 - Lattice vectors: - a= 10.799995700427090 0.0000000000000000 0.0000000000000000 - b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 - c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 - - Inside MDON= 1 and RELAXME= 0 ... - LIBCALLS 17 - KON = 0 ... - Time get H 15.000000000000000 - XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... - Doing XBO ... - Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 - Doing QCONSISTENCY ... - SCF ITER = 1 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6526505443531292E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 2 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0472521076578811E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 3 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.7115334838678820E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 4 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.3594199407641643E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 5 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8761631258169551E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 6 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9312222529166423E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 7 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3217631317439249E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 8 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.2292470317145714E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 9 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.5753580630834030E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 10 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.7765519258446965E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 11 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.5330535267874552E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 12 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6558701705470256E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 13 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0246349438535205E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 14 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5617370546117115E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 15 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2163993233871295E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 16 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.5483987999855913E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 17 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.5416252574678211E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 18 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.9853803468845612E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 19 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.7679777638309773E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 20 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.8090184197869803E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 21 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.0495174303757366E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 22 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.4454469682355651E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 23 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9634414512248455E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 24 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5778869386640082E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 25 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2689087828254841E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 26 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0209514381021023E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 27 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.2175570241815876E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 28 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.6160797973502383E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 29 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.3493642238056083E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 30 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.3290042103238946E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 31 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.5054153431079982E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 32 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8400399887384964E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 33 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.3020502081250171E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 34 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8667489288803907E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 35 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5143155626118343E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 36 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2288180049058184E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 37 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.9743187609302453E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 38 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.0982160055587116E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 39 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.5764833434567294E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 40 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.3417773437924865E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 41 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.3396671167705847E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 42 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.5261251885021494E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 43 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8655165618118872E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 44 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.3289819395255762E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 45 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8931380740827564E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 46 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5390299101802896E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 47 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2512862490599019E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 48 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0174377584881711E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 49 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.2736648088221898E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 50 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.7285951144135936E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 51 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.4724955900198324E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 52 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.4512193597689986E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 53 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.6207925435682853E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 54 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.9454944150408835E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 55 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.3963019013528708E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 56 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9496319003664553E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 57 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5863192981413476E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 58 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2907880209134248E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 59 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0503761416202906E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 60 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.5478956135531803E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 61 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.9566300497925226E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 62 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.6619061661322689E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 63 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.6084004390323230E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 64 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.7511227457542873E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 65 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.0534839101648004E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 66 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.4857230718211554E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 67 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0236395892325731E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 68 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6475396602544379E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 69 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3414056532212726E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 70 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0922125426304774E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 71 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.8936136233286334E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 72 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.2422268182492644E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 73 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.8977367434209782E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 74 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.8031245647450760E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 75 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.9117298289426117E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 76 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.1860070137668117E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 77 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5950697146726043E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 78 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1137747108213034E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 79 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7218615422365247E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 80 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4027012884554324E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 81 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1427092605487132E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 82 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.3096752529220339E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 83 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.5851880332322708E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 84 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.1809668494561265E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 85 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.0356940839435538E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 86 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.1031178454886685E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 87 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.3440028524012178E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 88 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.7256086276850056E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 89 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2205570715527756E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 90 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8097634502112214E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 91 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4756418309502806E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 92 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2023715356690445E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 93 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.7961638800825313E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 94 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.9865003499435261E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 95 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.5124572401487058E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 96 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.3137494404609242E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 97 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.3223202794706594E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 98 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.5279557053513599E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 99 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8745894553594553E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 100 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.3435697826812429E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 101 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9083623570281816E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 102 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5561996136170819E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 103 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2803091919977305E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 104 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0386136395368339E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 105 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.4277029799295633E-013 SCF Tol = 9.9999999999999998E-013 - Time for GETMDF-QNEUTRAL QCONSISTENCY 90.000000000000000 - Getting forces ... - Time for GETMDF-GETFORCE 20.000000000000000 - Time getdeltaq 0.0000000000000000 - Time for GETMDF 125.00000000000000 - Time for GETMDF = 126.00000000000000 - Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.940765794365934 2.4879538048801799 17.753253468006957 5.5467847179593992 - Writing trajectory into trajectory.xyz ... - HOMO= -5.7933047762763641 LUMO= -3.9445703887990522 - EGAP= 1.8487343874773119 - Lattice vectors: - a= 10.799995700427090 0.0000000000000000 0.0000000000000000 - b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 - c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 - - Inside MDON= 1 and RELAXME= 0 ... - LIBCALLS 18 - KON = 0 ... - Time get H 15.000000000000000 - XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... - Doing XBO ... - Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 - Doing QCONSISTENCY ... - SCF ITER = 1 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6220076416131990E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 2 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0359992809599206E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 3 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.7017460645424354E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 4 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.4002593676741864E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 5 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.9384517457204939E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 6 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9991506103538281E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 7 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3872231323923678E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 8 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.8216879489854136E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 9 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.0922085952918046E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 10 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.2170845908428021E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 11 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.9027646915790193E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 12 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.9628567317208088E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 13 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2776357820575299E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 14 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7691329286928514E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 15 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3857547699180905E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 16 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0927433725149704E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 17 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.6622368644428960E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 18 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.8946130323821464E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 19 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.5048755110975733E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 20 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.4057483945314502E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 21 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.5324425015303973E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 22 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8360912648794923E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 23 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2793299610857076E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 24 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8332596424031067E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 25 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4753191383887199E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 26 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1877628629530790E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 27 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.5655047829268369E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 28 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.7052232005936361E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 29 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.2077713143260382E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 30 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.0019601733897190E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 31 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.0307404058914642E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 32 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.2483245204772970E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 33 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6179222623046172E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 34 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1099478701991359E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 35 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7005946730819232E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 36 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3706974975047359E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 37 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1048226791210425E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 38 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.9053862950549956E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 39 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.1783004695902264E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 40 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.7908037509601940E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 41 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.7046542162032523E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 42 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.8228174725762898E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 43 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.1067077121971209E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 44 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5250674595689304E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 45 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0525646216018600E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 46 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6686607828830802E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 47 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3566986101221090E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 48 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1031633806446450E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 49 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.9708806605415248E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 50 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.2956984564775951E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 51 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.9338076674464446E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 52 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.8265103136380105E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 53 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.9261309203730832E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 54 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.1939427214133786E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 55 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5984774554288492E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 56 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1141694173110182E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 57 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7202394952953171E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 58 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3997966341605661E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 59 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1391168452945521E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 60 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.2703859033704816E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 61 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.5449000380700681E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 62 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.1409314300320261E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 63 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.9985130479157647E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 64 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.0688591385062978E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 65 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.3122905529481272E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 66 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6965569777104292E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 67 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1953990847478622E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 68 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7874924873595432E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 69 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 1.0000000000000000 - SCF error (MAXDQ) = 1.4554435434632751E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 70 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1851494230441517E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 71 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.6510677227712449E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 72 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.8595963071137476E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 73 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.4010063915986848E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 74 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.2133475314519728E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 75 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.2463033089745750E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 76 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.4588032438165328E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 77 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8174818034187865E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 78 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2953128286928859E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 79 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8698798065486244E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 80 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5233969641315070E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 81 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2412049166243833E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 82 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0113676562895080E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 83 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.2405526846685007E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 84 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.7158167915692957E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 85 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.4722226749959191E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 86 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.4610648508580653E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 87 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.6349367960042400E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 88 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.9624747099887827E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 89 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.4141355581264179E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 90 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9682588892067088E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 91 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6041945549716274E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 92 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3078871319294194E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 93 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0667133842900967E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 94 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.6958218403765386E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 95 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.0858874323675991E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 96 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.7848170698093782E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 97 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.7059023344786510E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 98 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.8409275759931916E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 99 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.1292746172084662E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 100 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5588420271560608E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 101 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0818902157770935E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 102 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6979750938617144E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 103 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3901102491331585E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 104 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1295409052536343E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 105 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.2292840037089263E-013 SCF Tol = 9.9999999999999998E-013 - Time for GETMDF-QNEUTRAL QCONSISTENCY 88.000000000000000 - Getting forces ... - Time for GETMDF-GETFORCE 19.000000000000000 - Time getdeltaq 0.0000000000000000 - Time for GETMDF 122.00000000000000 - Time for GETMDF = 122.00000000000000 - Energy Components (TRRHOH, EREP, ENTE, ECOUL) -30.033153837121802 2.5282882188005411 17.723212561532240 5.5440781335168730 - Writing trajectory into trajectory.xyz ... - HOMO= -5.7868326836069377 LUMO= -3.9388489335163421 - EGAP= 1.8479837500905956 - Lattice vectors: - a= 10.799995700427090 0.0000000000000000 0.0000000000000000 - b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 - c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 - - Inside MDON= 1 and RELAXME= 0 ... - LIBCALLS 19 - KON = 0 ... - Time get H 15.000000000000000 - XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... - Doing XBO ... - Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 - Doing QCONSISTENCY ... - SCF ITER = 1 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4452306164462136E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 2 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.3028051595749339E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 3 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.0722843244838121E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 4 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.0277989734323061E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 5 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.7200052979032829E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 6 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 1.0000000000000000 - SCF error (MAXDQ) = 1.8726573259049140E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 7 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3153445381703932E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 8 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.4249150174108287E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 9 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.8833316176908355E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 10 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.1162013369743242E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 11 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.8625610177267511E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 12 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.9555541567827248E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 13 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2871237282817702E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 14 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7862342465302383E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 15 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4053833079064049E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 16 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1122028101140380E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 17 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.8419374772330528E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 18 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.0539715707029771E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 19 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.6426691488198344E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 20 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.5229304526994696E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 21 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.6309725763628009E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 22 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.9182845435071769E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 23 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.3475100939363003E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 24 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8895866805257455E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 25 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5217163635616870E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 26 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2258977509338465E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 27 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.8784377395855216E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 28 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.9617032071599425E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 29 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.4177890204408783E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 30 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.1738105864007622E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 31 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.1712819325301354E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 32 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.3632105156389258E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 33 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.7118024037431354E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 34 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1866400485848203E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 35 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7632298399128388E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 36 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4218409196686821E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 37 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1465745997085719E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 38 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.2461755052397621E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 39 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.4564156826717465E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 40 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.0132069679141864E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 41 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.8494259252684913E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 42 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.9109552818494819E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 43 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.1541618183972275E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 44 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5438647921482982E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 45 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0516977228268729E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 46 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6547878534112215E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 47 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3392848963178494E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 48 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0891866719653365E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 49 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.8587085556035561E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 50 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.2056839495182601E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 51 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.8615852061016938E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 52 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.7685756010551472E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 53 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.8796691081977031E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 54 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.1566910307923024E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 55 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5686212490327875E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 56 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0902470865280520E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 57 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7010787889404355E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 58 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3844571045140697E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 59 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1268392552388207E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 60 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.1721759076790477E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 61 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.4663762950066825E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 62 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.0781883970406625E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 63 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.9484035757885181E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 64 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.0288561375945164E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 65 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.2803735283692959E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 66 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6711083345176689E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 67 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1751325185448422E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 68 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7713506217376107E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 69 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4426124739230772E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 70 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1749403672212111E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 71 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.5700058988512637E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 72 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.7953066224267786E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 73 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.3500205094157991E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 74 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.1729842631687006E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 75 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.2143255551962966E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 76 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.4336200549489604E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 77 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.7976876371127446E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 78 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2795987320023414E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 79 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8575452287450389E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 80 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5137302522560958E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 81 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2335665822149622E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 82 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0053990973091231E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 83 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.1944118157650792E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 84 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.6800565079461194E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 85 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.4443782815383202E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 86 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.4377279628804445E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 87 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.6178282591947664E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 88 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.9505620169345548E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 89 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.4045987423448878E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 90 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9610646440071378E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 91 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5984213952435766E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 92 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3039125335012614E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 93 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0624945367965211E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 94 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.6690654654830723E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 95 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.0711214661400845E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 96 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.7618354531996374E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 97 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.7054582452688010E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 98 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.8368197508020785E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 99 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.1332714200971168E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 100 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5520696667058473E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 101 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0842216841288064E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 102 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6948664693927640E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 103 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3872236692691331E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 104 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1330936189324348E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 105 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.2359453418566773E-013 SCF Tol = 9.9999999999999998E-013 - Time for GETMDF-QNEUTRAL QCONSISTENCY 86.000000000000000 - Getting forces ... - Time for GETMDF-GETFORCE 21.000000000000000 - Time getdeltaq 0.0000000000000000 - Time for GETMDF 122.00000000000000 - Time for GETMDF = 122.00000000000000 - Energy Components (TRRHOH, EREP, ENTE, ECOUL) -30.129336740080504 2.5705144232148416 17.692016332465844 5.5412037691306244 - Writing trajectory into trajectory.xyz ... - HOMO= -5.7800752497006238 LUMO= -3.9328752484988860 - EGAP= 1.8472000012017378 - Lattice vectors: - a= 10.799995700427090 0.0000000000000000 0.0000000000000000 - b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 - c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 - - Inside MDON= 1 and RELAXME= 0 ... - LIBCALLS 20 - KON = 0 ... - Time get H 15.000000000000000 - XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... - Doing XBO ... - Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 - Doing QCONSISTENCY ... - SCF ITER = 1 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1387614565108395E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 2 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.3988203278099185E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 3 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.8812195788485724E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 4 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.2763204154802050E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 5 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2408954968884398E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 6 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5633437176996168E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 7 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1126974720780947E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 8 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.0749151223957760E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 9 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.9673200422705186E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 10 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.4824535678578137E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 11 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.4153236394840469E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 12 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6337566802991930E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 13 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0513186982418219E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 14 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6105593461035461E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 15 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2725935514845688E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 16 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0105835647000738E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 17 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.0562923287619270E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 18 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.4415141086238137E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 19 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.1620616199121727E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 20 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.1438321286557667E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 21 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.3307434443852202E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 22 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6797854630888907E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 23 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1576067794404352E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 24 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7381118831982789E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 25 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4007352641343118E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 26 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1291776556676680E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 27 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.1046423134066856E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 28 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.3423170234843127E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 29 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.9218143697581382E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 30 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.7765524289200556E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 31 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.8530333297259745E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 32 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.1082255298464645E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 33 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5074883713838148E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 34 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0229194128695838E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 35 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6320338933617506E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 36 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3167071912789652E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 37 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0623258830388949E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 38 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.5710559005747200E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 39 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.9154220816436407E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 40 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.5797001974333682E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 41 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.5020565808684410E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 42 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.6326137564657301E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 43 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.9311359250883129E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 44 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.3651651925860051E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 45 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9085174307598152E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 46 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5400693231804041E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 47 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2427800322178939E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 48 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0029018282509128E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 49 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.0934395185749963E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 50 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.5315854724801170E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 51 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.2712704423640844E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 52 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.2542541489609675E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 53 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.4601156273517120E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 54 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8159811926720124E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 55 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2919243503061182E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 56 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8655272326917327E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 57 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5185640189763205E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 58 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2362139090171809E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 59 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0064296618317314E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 60 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.1941093910131713E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 61 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.6718813807042920E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 62 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.4327867760051163E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 63 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.4240952012941648E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 64 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.6029206285093096E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 65 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.9343439900131330E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 66 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.3899804357796484E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 67 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9467173428822093E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 68 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5857674062758065E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 69 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2918230929415131E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 70 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0524278115653374E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 71 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.5744289446409994E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 72 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.9862970963896487E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 73 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.6925808511465448E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 74 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.6387971242012327E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 75 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.7802383445750820E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 76 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.0807989492842580E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 77 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5108781720462048E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 78 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0465473760111763E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 79 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6681378500749133E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 80 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3598089321220641E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 81 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1085510287500711E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 82 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.0375817940469005E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 83 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.3680062051550976E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 84 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.0075056040886921E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 85 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.8983594957974219E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 86 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.9939607177075231E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 87 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.2569946739613442E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 88 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6561863819551945E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 89 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1664114946418067E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 90 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7664980589415791E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 91 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4414691662523182E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 92 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1755041384731157E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 93 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.5889962636874770E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 94 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.8207440523669902E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 95 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.3860028376439004E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 96 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.2050586063501214E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 97 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.2466030691912238E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 98 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.4657832159723512E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 99 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8368418725222000E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 100 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.3094859358252506E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 101 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8796075806903900E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 102 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5413226250871048E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 103 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 0.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2572165530855273E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 104 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0201839373280563E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 105 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.2966966630237948E-013 SCF Tol = 9.9999999999999998E-013 - Time for GETMDF-QNEUTRAL QCONSISTENCY 87.000000000000000 - Getting forces ... - Time for GETMDF-GETFORCE 20.000000000000000 - Time getdeltaq 0.0000000000000000 - Time for GETMDF 122.00000000000000 - Time for GETMDF = 122.00000000000000 - Energy Components (TRRHOH, EREP, ENTE, ECOUL) -30.229270313268373 2.6146396994579257 17.659687892461083 5.5381562157147517 - Writing trajectory into trajectory.xyz ... - HOMO= -5.7730330095148288 LUMO= -3.9266495698409383 - EGAP= 1.8463834396738905 diff --git a/examples/QUANTUM/LATTE/log.8Sep22.series.lammps.mpi.1 b/examples/QUANTUM/LATTE/log.8Sep22.series.lammps.mpi.1 deleted file mode 100644 index f1f72289e3..0000000000 --- a/examples/QUANTUM/LATTE/log.8Sep22.series.lammps.mpi.1 +++ /dev/null @@ -1,263 +0,0 @@ -LAMMPS (23 Jun 2022) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) - using 1 OpenMP thread(s) per MPI task -# Series of single-point calcs of 2,3,4 UO2 molecules -# with LATTE in MDI stand-alone mode - -variable files index 2uo2 3uo2 4uo2 - -mdi connect - -label LOOP - - units metal - atom_style full - atom_modify sort 0 0.0 - - read_data ${files}.lmp - read_data 2uo2.lmp -Reading data file ... - triclinic box = (0 0 0) to (10.8 5.4 5.4) with tilt (3.3065464e-16 3.3065464e-16 3.3065464e-16) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 6 atoms -Finding 1-2 1-3 1-4 neighbors ... - special bond factors lj: 0 0 0 - special bond factors coul: 0 0 0 - 0 = max # of 1-2 neighbors - 0 = max # of 1-3 neighbors - 0 = max # of 1-4 neighbors - 1 = max # of special neighbors - special bonds CPU = 0.000 seconds - read_data CPU = 0.003 seconds - - neighbor 0.3 bin - neigh_modify every 1 delay 0 check yes - - timestep 0.001 - - fix 1 all mdi/qm virial yes elements 92 8 connect no - - thermo_style custom step temp pe etotal press - thermo 1 - - run 0 -WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 0 - ghost atom cutoff = 0 - binsize = 10.8, bins = 1 1 1 - 0 neighbor lists, perpetual/occasional/extra = 0 0 0 -WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:210) -Per MPI rank memory allocation (min/avg/max) = 5.238 | 5.238 | 5.238 Mbytes - Step Temp PotEng TotEng Press - 0 0 -50.539035 -50.539035 -120855.2 -Loop time of 1.397e-06 on 1 procs for 0 steps with 6 atoms - -71.6% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Bond | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.397e-06 | | |100.00 - -Nlocal: 6 ave 6 max 6 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 2 ave 2 max 2 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 0 -Ave neighs/atom = 0 -Ave special neighs/atom = 0 -Neighbor list builds = 0 -Dangerous builds = 0 - - write_dump all custom dump.series.mpi.${files} id type x y z fx fy fz modify sort id - write_dump all custom dump.series.mpi.2uo2 id type x y z fx fy fz modify sort id - - clear -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) - using 1 OpenMP thread(s) per MPI task - -next files - -jump SELF LOOP - - units metal - atom_style full - atom_modify sort 0 0.0 - - read_data ${files}.lmp - read_data 3uo2.lmp -Reading data file ... - triclinic box = (0 0 0) to (16.2 5.4 5.4) with tilt (3.3065464e-16 3.3065464e-16 3.3065464e-16) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 9 atoms -Finding 1-2 1-3 1-4 neighbors ... - special bond factors lj: 0 0 0 - special bond factors coul: 0 0 0 - 0 = max # of 1-2 neighbors - 0 = max # of 1-3 neighbors - 0 = max # of 1-4 neighbors - 1 = max # of special neighbors - special bonds CPU = 0.000 seconds - read_data CPU = 0.002 seconds - - neighbor 0.3 bin - neigh_modify every 1 delay 0 check yes - - timestep 0.001 - - fix 1 all mdi/qm virial yes elements 92 8 connect no - - thermo_style custom step temp pe etotal press - thermo 1 - - run 0 -WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 0 - ghost atom cutoff = 0 - binsize = 16.2, bins = 1 1 1 - 0 neighbor lists, perpetual/occasional/extra = 0 0 0 -WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:210) -Per MPI rank memory allocation (min/avg/max) = 5.238 | 5.238 | 5.238 Mbytes - Step Temp PotEng TotEng Press - 0 0 -78.155679 -78.155679 -99931.431 -Loop time of 1.117e-06 on 1 procs for 0 steps with 9 atoms - -89.5% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Bond | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.117e-06 | | |100.00 - -Nlocal: 9 ave 9 max 9 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 3 ave 3 max 3 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 0 -Ave neighs/atom = 0 -Ave special neighs/atom = 0 -Neighbor list builds = 0 -Dangerous builds = 0 - - write_dump all custom dump.series.mpi.${files} id type x y z fx fy fz modify sort id - write_dump all custom dump.series.mpi.3uo2 id type x y z fx fy fz modify sort id - - clear -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) - using 1 OpenMP thread(s) per MPI task - -next files - -jump SELF LOOP - - units metal - atom_style full - atom_modify sort 0 0.0 - - read_data ${files}.lmp - read_data 4uo2.lmp -Reading data file ... - triclinic box = (0 0 0) to (10.8 10.8 5.4) with tilt (6.6130927e-16 3.3065464e-16 3.3065464e-16) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 12 atoms -Finding 1-2 1-3 1-4 neighbors ... - special bond factors lj: 0 0 0 - special bond factors coul: 0 0 0 - 0 = max # of 1-2 neighbors - 0 = max # of 1-3 neighbors - 0 = max # of 1-4 neighbors - 1 = max # of special neighbors - special bonds CPU = 0.000 seconds - read_data CPU = 0.001 seconds - - neighbor 0.3 bin - neigh_modify every 1 delay 0 check yes - - timestep 0.001 - - fix 1 all mdi/qm virial yes elements 92 8 connect no - - thermo_style custom step temp pe etotal press - thermo 1 - - run 0 -WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 0 - ghost atom cutoff = 0 - binsize = 10.8, bins = 1 1 1 - 0 neighbor lists, perpetual/occasional/extra = 0 0 0 -WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:210) -Per MPI rank memory allocation (min/avg/max) = 5.238 | 5.238 | 5.238 Mbytes - Step Temp PotEng TotEng Press - 0 0 -102.35713 -102.35713 -31036.168 -Loop time of 1.466e-06 on 1 procs for 0 steps with 12 atoms - -136.4% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Bond | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.466e-06 | | |100.00 - -Nlocal: 12 ave 12 max 12 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 5 ave 5 max 5 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 0 -Ave neighs/atom = 0 -Ave special neighs/atom = 0 -Neighbor list builds = 0 -Dangerous builds = 0 - - write_dump all custom dump.series.mpi.${files} id type x y z fx fy fz modify sort id - write_dump all custom dump.series.mpi.4uo2 id type x y z fx fy fz modify sort id - - clear -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) - using 1 OpenMP thread(s) per MPI task - -next files - -jump SELF LOOP - -mdi exit -Total wall time: 0:00:02 diff --git a/examples/QUANTUM/LATTE/log.8Sep22.series.lammps.mpi.2 b/examples/QUANTUM/LATTE/log.8Sep22.series.lammps.mpi.2 deleted file mode 100644 index 590fa8e18a..0000000000 --- a/examples/QUANTUM/LATTE/log.8Sep22.series.lammps.mpi.2 +++ /dev/null @@ -1,263 +0,0 @@ -LAMMPS (23 Jun 2022) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) - using 1 OpenMP thread(s) per MPI task -# Series of single-point calcs of 2,3,4 UO2 molecules -# with LATTE in MDI stand-alone mode - -variable files index 2uo2 3uo2 4uo2 - -mdi connect - -label LOOP - - units metal - atom_style full - atom_modify sort 0 0.0 - - read_data ${files}.lmp - read_data 2uo2.lmp -Reading data file ... - triclinic box = (0 0 0) to (10.8 5.4 5.4) with tilt (3.3065464e-16 3.3065464e-16 3.3065464e-16) - 2 by 1 by 1 MPI processor grid - reading atoms ... - 6 atoms -Finding 1-2 1-3 1-4 neighbors ... - special bond factors lj: 0 0 0 - special bond factors coul: 0 0 0 - 0 = max # of 1-2 neighbors - 0 = max # of 1-3 neighbors - 0 = max # of 1-4 neighbors - 1 = max # of special neighbors - special bonds CPU = 0.000 seconds - read_data CPU = 0.004 seconds - - neighbor 0.3 bin - neigh_modify every 1 delay 0 check yes - - timestep 0.001 - - fix 1 all mdi/qm virial yes elements 92 8 connect no - - thermo_style custom step temp pe etotal press - thermo 1 - - run 0 -WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 0 - ghost atom cutoff = 0 - binsize = 10.8, bins = 1 1 1 - 0 neighbor lists, perpetual/occasional/extra = 0 0 0 -WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:210) -Per MPI rank memory allocation (min/avg/max) = 5.234 | 5.236 | 5.238 Mbytes - Step Temp PotEng TotEng Press - 0 0 -50.539035 -50.539035 -120855.2 -Loop time of 1.956e-06 on 2 procs for 0 steps with 6 atoms - -127.8% CPU use with 2 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Bond | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.956e-06 | | |100.00 - -Nlocal: 3 ave 6 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 1 -Nghost: 1 ave 2 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 1 -Neighs: 0 ave 0 max 0 min -Histogram: 2 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 0 -Ave neighs/atom = 0 -Ave special neighs/atom = 0 -Neighbor list builds = 0 -Dangerous builds = 0 - - write_dump all custom dump.series.mpi.${files} id type x y z fx fy fz modify sort id - write_dump all custom dump.series.mpi.2uo2 id type x y z fx fy fz modify sort id - - clear -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) - using 1 OpenMP thread(s) per MPI task - -next files - -jump SELF LOOP - - units metal - atom_style full - atom_modify sort 0 0.0 - - read_data ${files}.lmp - read_data 3uo2.lmp -Reading data file ... - triclinic box = (0 0 0) to (16.2 5.4 5.4) with tilt (3.3065464e-16 3.3065464e-16 3.3065464e-16) - 2 by 1 by 1 MPI processor grid - reading atoms ... - 9 atoms -Finding 1-2 1-3 1-4 neighbors ... - special bond factors lj: 0 0 0 - special bond factors coul: 0 0 0 - 0 = max # of 1-2 neighbors - 0 = max # of 1-3 neighbors - 0 = max # of 1-4 neighbors - 1 = max # of special neighbors - special bonds CPU = 0.000 seconds - read_data CPU = 0.001 seconds - - neighbor 0.3 bin - neigh_modify every 1 delay 0 check yes - - timestep 0.001 - - fix 1 all mdi/qm virial yes elements 92 8 connect no - - thermo_style custom step temp pe etotal press - thermo 1 - - run 0 -WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 0 - ghost atom cutoff = 0 - binsize = 16.2, bins = 1 1 1 - 0 neighbor lists, perpetual/occasional/extra = 0 0 0 -WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:210) -Per MPI rank memory allocation (min/avg/max) = 5.234 | 5.236 | 5.238 Mbytes - Step Temp PotEng TotEng Press - 0 0 -78.155679 -78.155679 -99931.431 -Loop time of 2.375e-06 on 2 procs for 0 steps with 9 atoms - -147.4% CPU use with 2 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Bond | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 2.375e-06 | | |100.00 - -Nlocal: 4.5 ave 9 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 1 -Nghost: 1.5 ave 3 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 1 -Neighs: 0 ave 0 max 0 min -Histogram: 2 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 0 -Ave neighs/atom = 0 -Ave special neighs/atom = 0 -Neighbor list builds = 0 -Dangerous builds = 0 - - write_dump all custom dump.series.mpi.${files} id type x y z fx fy fz modify sort id - write_dump all custom dump.series.mpi.3uo2 id type x y z fx fy fz modify sort id - - clear -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) - using 1 OpenMP thread(s) per MPI task - -next files - -jump SELF LOOP - - units metal - atom_style full - atom_modify sort 0 0.0 - - read_data ${files}.lmp - read_data 4uo2.lmp -Reading data file ... - triclinic box = (0 0 0) to (10.8 10.8 5.4) with tilt (6.6130927e-16 3.3065464e-16 3.3065464e-16) - 1 by 2 by 1 MPI processor grid - reading atoms ... - 12 atoms -Finding 1-2 1-3 1-4 neighbors ... - special bond factors lj: 0 0 0 - special bond factors coul: 0 0 0 - 0 = max # of 1-2 neighbors - 0 = max # of 1-3 neighbors - 0 = max # of 1-4 neighbors - 1 = max # of special neighbors - special bonds CPU = 0.000 seconds - read_data CPU = 0.002 seconds - - neighbor 0.3 bin - neigh_modify every 1 delay 0 check yes - - timestep 0.001 - - fix 1 all mdi/qm virial yes elements 92 8 connect no - - thermo_style custom step temp pe etotal press - thermo 1 - - run 0 -WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 0 - ghost atom cutoff = 0 - binsize = 10.8, bins = 1 1 1 - 0 neighbor lists, perpetual/occasional/extra = 0 0 0 -WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:210) -Per MPI rank memory allocation (min/avg/max) = 5.238 | 5.238 | 5.238 Mbytes - Step Temp PotEng TotEng Press - 0 0 -102.35713 -102.35713 -31036.168 -Loop time of 2.4445e-06 on 2 procs for 0 steps with 12 atoms - -122.7% CPU use with 2 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Bond | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 2.444e-06 | | |100.00 - -Nlocal: 6 ave 6 max 6 min -Histogram: 2 0 0 0 0 0 0 0 0 0 -Nghost: 2.5 ave 4 max 1 min -Histogram: 1 0 0 0 0 0 0 0 0 1 -Neighs: 0 ave 0 max 0 min -Histogram: 2 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 0 -Ave neighs/atom = 0 -Ave special neighs/atom = 0 -Neighbor list builds = 0 -Dangerous builds = 0 - - write_dump all custom dump.series.mpi.${files} id type x y z fx fy fz modify sort id - write_dump all custom dump.series.mpi.4uo2 id type x y z fx fy fz modify sort id - - clear -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) - using 1 OpenMP thread(s) per MPI task - -next files - -jump SELF LOOP - -mdi exit -Total wall time: 0:00:08 diff --git a/examples/QUANTUM/LATTE/log.8Sep22.series.lammps.plugin b/examples/QUANTUM/LATTE/log.8Sep22.series.lammps.plugin deleted file mode 100644 index 374518d018..0000000000 --- a/examples/QUANTUM/LATTE/log.8Sep22.series.lammps.plugin +++ /dev/null @@ -1,256 +0,0 @@ -LAMMPS (23 Jun 2022) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) - using 1 OpenMP thread(s) per MPI task -# Series of single-point calcs of 2,3,4 UO2 molecules -# with LATTE in MDI plugin mode - -variable files index 2uo2 3uo2 4uo2 - -label LOOP - - units metal - atom_style full - atom_modify sort 0 0.0 - - read_data ${files}.lmp - read_data 2uo2.lmp -Reading data file ... - triclinic box = (0 0 0) to (10.8 5.4 5.4) with tilt (3.3065464e-16 3.3065464e-16 3.3065464e-16) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 6 atoms -Finding 1-2 1-3 1-4 neighbors ... - special bond factors lj: 0 0 0 - special bond factors coul: 0 0 0 - 0 = max # of 1-2 neighbors - 0 = max # of 1-3 neighbors - 0 = max # of 1-4 neighbors - 1 = max # of special neighbors - special bonds CPU = 0.000 seconds - read_data CPU = 0.004 seconds - - neighbor 0.3 bin - neigh_modify every 1 delay 0 check yes - - fix 1 all mdi/qm virial yes elements 92 8 - - thermo_style custom step temp pe etotal press - thermo 1 - - mdi plugin latte_mdi mdi "-role ENGINE -name LATTE -method LINK" command "run 0" -run 0 -WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 0 - ghost atom cutoff = 0 - binsize = 10.8, bins = 1 1 1 - 0 neighbor lists, perpetual/occasional/extra = 0 0 0 -WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:210) -Per MPI rank memory allocation (min/avg/max) = 5.238 | 5.238 | 5.238 Mbytes - Step Temp PotEng TotEng Press - 0 0 -50.539035 -50.539035 -120855.2 -Loop time of 1.396e-06 on 1 procs for 0 steps with 6 atoms - -143.3% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Bond | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.396e-06 | | |100.00 - -Nlocal: 6 ave 6 max 6 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 2 ave 2 max 2 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 0 -Ave neighs/atom = 0 -Ave special neighs/atom = 0 -Neighbor list builds = 0 -Dangerous builds = 0 - - write_dump all custom dump.series.plugin.${files} id type x y z fx fy fz modify sort id - write_dump all custom dump.series.plugin.2uo2 id type x y z fx fy fz modify sort id - - clear -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) - using 1 OpenMP thread(s) per MPI task - -next files - -jump SELF LOOP - - units metal - atom_style full - atom_modify sort 0 0.0 - - read_data ${files}.lmp - read_data 3uo2.lmp -Reading data file ... - triclinic box = (0 0 0) to (16.2 5.4 5.4) with tilt (3.3065464e-16 3.3065464e-16 3.3065464e-16) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 9 atoms -Finding 1-2 1-3 1-4 neighbors ... - special bond factors lj: 0 0 0 - special bond factors coul: 0 0 0 - 0 = max # of 1-2 neighbors - 0 = max # of 1-3 neighbors - 0 = max # of 1-4 neighbors - 1 = max # of special neighbors - special bonds CPU = 0.000 seconds - read_data CPU = 0.002 seconds - - neighbor 0.3 bin - neigh_modify every 1 delay 0 check yes - - fix 1 all mdi/qm virial yes elements 92 8 - - thermo_style custom step temp pe etotal press - thermo 1 - - mdi plugin latte_mdi mdi "-role ENGINE -name LATTE -method LINK" command "run 0" -run 0 -WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 0 - ghost atom cutoff = 0 - binsize = 16.2, bins = 1 1 1 - 0 neighbor lists, perpetual/occasional/extra = 0 0 0 -WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:210) -Per MPI rank memory allocation (min/avg/max) = 5.238 | 5.238 | 5.238 Mbytes - Step Temp PotEng TotEng Press - 0 0 -78.155679 -78.155679 -99931.431 -Loop time of 1.117e-06 on 1 procs for 0 steps with 9 atoms - -89.5% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Bond | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.117e-06 | | |100.00 - -Nlocal: 9 ave 9 max 9 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 3 ave 3 max 3 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 0 -Ave neighs/atom = 0 -Ave special neighs/atom = 0 -Neighbor list builds = 0 -Dangerous builds = 0 - - write_dump all custom dump.series.plugin.${files} id type x y z fx fy fz modify sort id - write_dump all custom dump.series.plugin.3uo2 id type x y z fx fy fz modify sort id - - clear -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) - using 1 OpenMP thread(s) per MPI task - -next files - -jump SELF LOOP - - units metal - atom_style full - atom_modify sort 0 0.0 - - read_data ${files}.lmp - read_data 4uo2.lmp -Reading data file ... - triclinic box = (0 0 0) to (10.8 10.8 5.4) with tilt (6.6130927e-16 3.3065464e-16 3.3065464e-16) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 12 atoms -Finding 1-2 1-3 1-4 neighbors ... - special bond factors lj: 0 0 0 - special bond factors coul: 0 0 0 - 0 = max # of 1-2 neighbors - 0 = max # of 1-3 neighbors - 0 = max # of 1-4 neighbors - 1 = max # of special neighbors - special bonds CPU = 0.000 seconds - read_data CPU = 0.001 seconds - - neighbor 0.3 bin - neigh_modify every 1 delay 0 check yes - - fix 1 all mdi/qm virial yes elements 92 8 - - thermo_style custom step temp pe etotal press - thermo 1 - - mdi plugin latte_mdi mdi "-role ENGINE -name LATTE -method LINK" command "run 0" -run 0 -WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 0 - ghost atom cutoff = 0 - binsize = 10.8, bins = 1 1 1 - 0 neighbor lists, perpetual/occasional/extra = 0 0 0 -WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:210) -Per MPI rank memory allocation (min/avg/max) = 5.238 | 5.238 | 5.238 Mbytes - Step Temp PotEng TotEng Press - 0 0 -102.35713 -102.35713 -31036.168 -Loop time of 1.048e-06 on 1 procs for 0 steps with 12 atoms - -190.8% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Bond | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.048e-06 | | |100.00 - -Nlocal: 12 ave 12 max 12 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 5 ave 5 max 5 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 0 -Ave neighs/atom = 0 -Ave special neighs/atom = 0 -Neighbor list builds = 0 -Dangerous builds = 0 - - write_dump all custom dump.series.plugin.${files} id type x y z fx fy fz modify sort id - write_dump all custom dump.series.plugin.4uo2 id type x y z fx fy fz modify sort id - - clear -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) - using 1 OpenMP thread(s) per MPI task - -next files - -jump SELF LOOP -Total wall time: 0:00:01 diff --git a/examples/QUANTUM/LATTE/log.8Sep22.series.latte.1 b/examples/QUANTUM/LATTE/log.8Sep22.series.latte.1 deleted file mode 100644 index a8bf62acb9..0000000000 --- a/examples/QUANTUM/LATTE/log.8Sep22.series.latte.1 +++ /dev/null @@ -1,3209 +0,0 @@ - - # WARNING: variable JOBNAME= is missing. I will use a default value instead ... - # WARNING: variable COORDSFILE= is missing. I will use a default value instead ... - # WARNING: variable OUTFILE= is missing. I will use a default value instead ... - # WARNING: variable VERBOSE= is missing. I will use a default value instead ... - # WARNING: variable MIXER= is missing. I will use a default value instead ... - # WARNING: variable RESTARTLIB= is missing. I will use a default value instead ... - # WARNING: variable FREEZE= is missing. I will use a default value instead ... - # WARNING: variable xControl= is missing. I will use a default value instead ... - # WARNING: variable KERNELSCHEME= is missing. I will use a default value instead ... - # WARNING: variable PLUSDON= is missing. I will use a default value instead ... - # WARNING: variable GRAPHON= is missing. I will use a default value instead ... - # WARNING: variable GRAPH_NPARTS= is missing. I will use a default value instead ... - # WARNING: variable KERNELTOL= is missing. I will use a default value instead ... - # WARNING: variable S_DFTB_U= is missing. I will use a default value instead ... - # WARNING: variable P_DFTB_U= is missing. I will use a default value instead ... - # WARNING: variable D_DFTB_U= is missing. I will use a default value instead ... - # WARNING: variable F_DFTB_U= is missing. I will use a default value instead ... - # WARNING: variable MAGNETIC= is missing. I will use a default value instead ... - # WARNING: variable LIBINIT= is missing. I will use a default value instead ... - # WARNING: variable STOPATMAXSCF= is missing. I will use a default value instead ... - # WARNING: variable DOKERNEL= is missing. I will use a default value instead ... - # WARNING: variable DFTBU= is missing. I will use a default value instead ... - # WARNING: variable FAILSAFE= is missing. I will use a default value instead ... - # WARNING: variable READKERNEL= is missing. I will use a default value instead ... - # WARNING: variable SAVEKERNEL= is missing. I will use a default value instead ... - - - ############### PARAMETERS USED FOR THIS RUN ################ - # CONTROL{ - # XCONTROL= 1 - # DEBUGON= 0 - # FERMIM= 6 - # CGORLIB= 1 - # NORECS= 5 - # ENTROPYKIND= 1 - # PPOTON= 2 - # VDWON= 0 - # SPINON= 0 - # ELECTRO= 1 - # ELECMETH= 0 - # MAXSCF= 250 - # MINSP2ITER= 22 - # FULLQCONV= 1 - # QITER= 0 - # ORDERNMOL= 0 - # SPARSEON= 0 - # THRESHOLDON= 1 - # FILLINSTOP= 100 - # BLKSZ= 4 - # MSPARSE= 3000 - # LCNON= 0 - # LCNITER= 4 - # RELAX= 0 - # MAXITER= 100 - # MDON= 1 - # PBCON= 1 - # RESTART= 0 - # CHARGE= 0 - # XBO= 1 - # XBODISON= 1 - # XBODISORDER= 5 - # NGPU= 2 - # KON= 0 - # COMPFORCE= 1 - # DOSFIT= 0 - # INTS2FIT= 1 - # NFITSTEP= 5000 - # QFIT= 0 - # PPFITON= 0 - # ALLFITON= 0 - # PPSTEP= 500 - # BISTEP= 500 - # PP2FIT= 2 - # BINT2FIT= 6 - # PPNMOL= 10 - # PPNGEOM= 200 - # PARREP= 0 - # VERBOSE= 1 - # MIXER= 0 - # RESTARTLIB= 0 - # FREEZE= 0 - # xControl= -1 - # KERNELSCHEME= 0 - # PLUSDON= 0 - # GRAPHON= 0 - # GRAPH_NPARTS= 4 - # CGTOL= 9.9999999999999995E-007 - # KBT= 1.0000000000000000 - # SPINTOL= 1.0000000000000000E-004 - # ELEC_ETOL= 1.0000000000000000E-003 - # ELEC_QTOL= 9.9999999999999998E-013 - # COULACC= 9.9999999999999995E-007 - # COULCUT= -500.00000000000000 - # COULR1= 500.00000000000000 - # BREAKTOL= 9.9999999999999998E-013 - # QMIX= 5.0000000000000003E-002 - # SPINMIX= 0.25000000000000000 - # MDMIX= 0.25000000000000000 - # NUMTHRESH= 9.9999999999999995E-007 - # CHTOL= 1.0000000000000000E-002 - # SKIN= 1.0000000000000000 - # RLXFTOL= 1.0000000000000000E-003 - # BETA= 1000.0000000000000 - # MCSIGMA= 0.20000000000000001 - # PPBETA= 1000.0000000000000 - # PPSIGMA= 1.0000000000000000E-002 - # ER= 1.0000000000000000 - # KERNELTOL= 0.10000000149011612 - # S_DFTB_U= 0.0000000000000000 - # P_DFTB_U= 0.0000000000000000 - # D_DFTB_U= 0.0000000000000000 - # F_DFTB_U= 0.0000000000000000 - # MAGNETIC= 0.0000000000000000 - # JOBNAME=MyJob - # BASISTYPE=NONORTHO - # SP2CONV=REL - # RELAXTYPE=SD - # PARAMPATH=./ - # COORDSFILE=./bl/inputblock.dat - # SCLTYPE=TABLE - # OUTFILE=log.latte - # LIBINIT= F - # STOPATMAXSCF= F - # DOKERNEL= F - # DFTBU= F - # FAILSAFE= F - # READKERNEL= F - # SAVEKERNEL= F - # } - - # The log file for latte_lib - - # LATTE started at : 11:18 on 9/ 8/2022 - Lattice vectors: - a= 16.199993550640635 0.0000000000000000 0.0000000000000000 - b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 - c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 - - 238.05078000000000 - 15.994915000000001 - 15.994915000000001 - 238.05078000000000 - 15.994915000000001 - 15.994915000000001 - 238.05078000000000 - 15.994915000000001 - 15.994915000000001 - #FYI: d or f orbitals detected so we're using the - #slower, general SK expansions - COORDINATE LATTE JUST BEFORE ATOM 4 2.6999989251067720 1.6532725206666514E-016 2.6999989251067724 - Reading ppots from file (if PPOTON >= 1) ... - Getting rho0 ... - - Number of orbitals 63.0000000 - Number of occupied orbitals 27.000000000000000 - Number of electrons 54.000000000000000 - - End of INITIALIZATION - Inside MDON= 1 and RELAXME= 0 ... - Allocating nonorthogonal arrays ... - Allocating XLBO arrays ... - Allocating COULOMB arrays ... - Starting timers ... - Setting up TBMD ... - - # WARNING: variable RSLEVEL= is missing. I will use a default value instead ... - # WARNING: variable DUMMY= is missing. I will use a default value instead ... - - - ############### PARAMETERS USED FOR THIS RUN ################ - # MDCONTROL{ - # MAXITER= 2000 - # UDNEIGH= 1 - # DUMPFREQ= 250 - # RSFREQ= 500 - # WRTFREQ= 1 - # TOINITTEMP5= 1 - # THERMPER= 500 - # THERMRUN= 50000 - # NVTON= 0 - # NPTON= 0 - # AVEPER= 1000 - # SEED= 54 - # SHOCKON= 0 - # SHOCKSTART= 100000 - # SHOCKDIR= 1 - # MDADAPT= 0 - # GETHUG= 0 - # RSLEVEL= 0 - # DT= 0.50000000000000000 - # TEMPERATURE= 1.0000000000000000E-010 - # FRICTION= 1000.0000000000000 - # PTARGET= 0.0000000000000000 - # UPARTICLE= 500.00000000000000 - # USHOCK= -4590.0000000000000 - # C0= 1300.0000000000000 - # E0= -795.72500000000002 - # V0= 896.98486400000002 - # P0= 8.3149000000000001E-002 - # RNDIST=GAUSSIAN - # SEEDINIT=UNIFORM - # NPTTYPE=ISO - # DUMMY= F - # } - - Getting MD forces ... - KON = 0 ... -#WARNING! Eigenvalue of S < 0! - Time get H 38.000000000000000 - Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 - Doing QCONSISTENCY ... - Time to getrho 1.0000000000000000 - In GETDELTAQ ... - Time getdeltaq 0.0000000000000000 - SCF ITER = 1 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 12.453881198982037 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 2 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.4449478387232384 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 3 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.4257439629866226 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 4 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.4373812631088310 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 5 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.7765075426718644 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 6 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2135002498358158 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 7 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7695632875921583 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 8 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4236823197329458 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 9 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1530472733118919 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 10 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 0.93951071024846100 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 11 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 0.76953176167774306 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 12 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 0.63311642948136249 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 13 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 0.52284739800170921 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 14 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 0.43315879508242006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 15 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 0.35982183942259538 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 16 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 0.29958409661603325 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 17 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 0.24991543258704518 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 18 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 0.20882725332514673 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 19 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 0.17474223254625487 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 20 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 0.14639914162015466 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 21 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 0.12278237774130440 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 22 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 0.10306909864181946 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 23 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.6589077354675359E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 24 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.2793868884668989E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 25 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.1232881392002225E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 26 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.1534629503836360E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 27 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.3391921798902278E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 28 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.6550067072261605E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 29 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.0797419920219449E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 30 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5957755574853136E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 31 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1884086959373272E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 32 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8453627331180167E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 33 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5563669024492688E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 34 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3128199207496083E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 35 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1075111783004576E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 36 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.3439038141400754E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 37 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.8837674441853967E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 38 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.6520058725159092E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 39 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.6127157508907288E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 40 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.7356892742838053E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 41 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.9954979193990159E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 42 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.3707267286970932E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 43 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8433336251592056E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 44 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.3981127627077381E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 45 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0222445851365567E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 46 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7049182606900803E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 47 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4370146066988720E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 48 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2108396318577519E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 49 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0199004776085818E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 50 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.5871690898708941E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 51 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.2266263674780618E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 52 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.0783169033507001E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 53 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.1092584302381283E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 54 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.2915973794488416E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 55 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.6018090626210864E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 56 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 1.0000000000000000 - SCF error (MAXDQ) = 3.0200232060972887E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 57 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5294550392174209E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 58 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1159253019442659E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 59 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7674551994395493E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 60 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4739245151207392E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 61 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2267830042955730E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 62 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0188067155136871E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 63 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.4389221305380957E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 64 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.1864648566742915E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 65 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.0350922078809006E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 66 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.8505654880323128E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 67 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.6408992216392413E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 68 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.6004236545190729E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 69 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.5173758591673412E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 70 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.3919682990419844E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 71 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.2335201138362670E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 72 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.0497743291486614E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 73 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.8471474335973781E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 74 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.6309402729003430E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 75 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.4055161715814712E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 76 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.1744513658590350E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 77 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.9406619724367005E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 78 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.7065111610299368E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 79 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.4738995423297965E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 80 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.2443413870562061E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 81 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.0190288682583351E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 82 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.7988861694769902E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 83 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.5846150389827756E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 84 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.3767331123212294E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 85 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.1756061272546496E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 86 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.9814749858813059E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 87 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.7944784643362262E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 88 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.6146722369401196E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 89 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.4420448191463393E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 90 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.2765308852544806E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 91 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.1180223822091513E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 92 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.9663777979638262E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 93 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8214298581019648E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 94 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6829919045456840E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 95 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5508631784743052E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 96 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.4248331661702593E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 97 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.3046851650665445E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 98 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1901992012129945E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 99 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0811543907650609E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 100 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9773308422177394E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 101 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8785111875585514E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 102 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7844817764123277E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 103 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6950336192755877E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 104 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6099631001131876E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 105 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5290725066230415E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 106 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4521704201131413E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 107 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3790719611606050E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 108 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3095989551459297E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 109 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2435799994325869E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 110 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1808504679855503E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 111 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1212524671178059E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 112 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0646347353704400E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 113 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0108525288043957E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 114 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.5976746039561078E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 115 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.1124733352376808E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 116 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.6516594898222721E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 117 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.2140291980392632E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 118 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.7984345839832159E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 119 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.4037817379135618E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 120 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.0290286166008187E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 121 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.6731829896360395E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 122 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.3353003633137561E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 123 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.0144819616914091E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 124 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.7098727314075504E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 125 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.4206594511940764E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 126 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.1460687672255645E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 127 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.8853654465164098E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 128 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.6378506133315511E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 129 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.4028599934797796E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 130 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.1797623373529547E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 131 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.9679578174300900E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 132 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.7668765738851917E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 133 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.5759771708221422E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 134 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.3947453328408983E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 135 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.2226925265055328E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 136 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.0593547594159887E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 137 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.9042913608501308E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 138 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.7570838003754261E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 139 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6173346360236494E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 140 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.4846664407052188E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 141 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.3587208402009452E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 142 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2391574816538196E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 143 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1256532632962788E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 144 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0179013390242417E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 145 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9156103753248388E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 146 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8185038088702754E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 147 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7263189949767721E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 148 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6388066271799673E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 149 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5557299506419042E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 150 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4768642350171390E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 151 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4019961275257842E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 152 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3309230428859564E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 153 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2634526579402561E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 154 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1994023928485475E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 155 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1385989487910919E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 156 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0808777419768489E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 157 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0260825514807337E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 158 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.7406508969832828E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 159 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.2468456103222962E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 160 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.7780729718378581E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 161 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.3330642075551964E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 162 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.9106147543583916E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 163 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.5095811469250151E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 164 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.1288776493094730E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 165 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.7674739367973302E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 166 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.4243913533434949E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 167 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.0987014560698327E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 168 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.7895223459780709E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 169 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.4960172912732475E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 170 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.2173915310316232E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 171 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.9528907819507140E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 172 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.7017990023601186E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 173 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.4634365237161688E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 174 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.2371579933586645E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 175 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.0223507935532865E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 176 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.8184333783775060E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 177 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.6248538182181989E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 178 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.4410878779755905E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 179 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.2666381821755408E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 180 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.1010322965041581E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 181 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.9438219384392283E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 182 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.7945815606056357E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 183 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6529070784597764E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 184 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5184149354817720E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 185 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.3907409607559771E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 186 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2695396351135599E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 187 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1544826900310454E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 188 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0452587201624794E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 189 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9415719376691953E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 190 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8431416404229850E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 191 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7497014515033271E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 192 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6609983333193412E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 193 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5767919991915846E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 194 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4968546990790088E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 195 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4209698906419987E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 196 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3489321404325239E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 197 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2805463478482437E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 198 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2156276019137380E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 199 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1539998878706825E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 200 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0954965357079516E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 201 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0399591099385930E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 202 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.8723707098180569E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 203 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.3718799054620661E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 204 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.8967609390699920E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 205 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.4457291715800409E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 206 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.0175632355405924E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 207 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.6111021596325656E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 208 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.2252496874369854E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 209 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.8589557367104703E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 210 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.5112337632733386E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 211 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.1811386342647268E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 212 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.8677784076088813E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 213 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.5703039625321082E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 214 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.2879112533155137E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 215 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.0198340928453433E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 216 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.7653476387132798E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 217 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.5237626200567149E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 218 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.2944259925903339E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 219 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.0767141329389744E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 220 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.8700400772917476E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 221 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.6738445174933076E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 222 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.4875948906609722E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 223 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.3107863339765231E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 224 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.1429420510598050E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 225 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.9836066506305770E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 226 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8323490552928376E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 227 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6887606474623738E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 228 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5524506064300567E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 229 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.4230507822409209E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 230 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.3002108662240062E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 231 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1835990016150220E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 232 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0728991190210877E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 233 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9678121243593694E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 234 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8680518576452698E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 235 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7733473467451688E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 236 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6834458160808197E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 237 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5981018175459383E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 238 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5170839251510415E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 239 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4401729808710684E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 240 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3671631493572534E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 241 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2978526031659499E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 242 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2320562681189529E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 243 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1695958312962773E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 244 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1103007402368803E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 245 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0540132322489626E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 246 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0005781758692933E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 247 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.4985328491503651E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 248 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.0169961497466034E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 249 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.5598722554536266E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 250 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.1259224904428606E-009 SCF Tol = 9.9999999999999998E-013 - # WARNING - the SCF procedure has not converged - # to the tolerances defined in TBparam/control.in - # Continuing anyway, but be very careful... - Time for GETMDF-QNEUTRAL QCONSISTENCY 683.00000000000000 - Doing XBO ... - RESIDUE= 0.98244053480015747 - Getting forces ... - Time for GETMDF-GETFORCE 40.000000000000000 - Time getdeltaq 0.0000000000000000 - Time for GETMDF 761.00000000000000 - LIBCALLS 0 - Time for GETMDF = 0.0000000000000000 - Energy Components (TRRHOH, EREP, ENTE, ECOUL) -47.023784222402710 4.6131731895515546 26.932297894541616 8.8128005003688745 - Writing trajectory into trajectory.xyz ... - HOMO= -7.4093576649023412 LUMO= -5.8071188897935277 - EGAP= 1.6022387751088134 - - # WARNING: variable JOBNAME= is missing. I will use a default value instead ... - # WARNING: variable COORDSFILE= is missing. I will use a default value instead ... - # WARNING: variable OUTFILE= is missing. I will use a default value instead ... - # WARNING: variable VERBOSE= is missing. I will use a default value instead ... - # WARNING: variable MIXER= is missing. I will use a default value instead ... - # WARNING: variable RESTARTLIB= is missing. I will use a default value instead ... - # WARNING: variable FREEZE= is missing. I will use a default value instead ... - # WARNING: variable xControl= is missing. I will use a default value instead ... - # WARNING: variable KERNELSCHEME= is missing. I will use a default value instead ... - # WARNING: variable PLUSDON= is missing. I will use a default value instead ... - # WARNING: variable GRAPHON= is missing. I will use a default value instead ... - # WARNING: variable GRAPH_NPARTS= is missing. I will use a default value instead ... - # WARNING: variable KERNELTOL= is missing. I will use a default value instead ... - # WARNING: variable S_DFTB_U= is missing. I will use a default value instead ... - # WARNING: variable P_DFTB_U= is missing. I will use a default value instead ... - # WARNING: variable D_DFTB_U= is missing. I will use a default value instead ... - # WARNING: variable F_DFTB_U= is missing. I will use a default value instead ... - # WARNING: variable MAGNETIC= is missing. I will use a default value instead ... - # WARNING: variable LIBINIT= is missing. I will use a default value instead ... - # WARNING: variable STOPATMAXSCF= is missing. I will use a default value instead ... - # WARNING: variable DOKERNEL= is missing. I will use a default value instead ... - # WARNING: variable DFTBU= is missing. I will use a default value instead ... - # WARNING: variable FAILSAFE= is missing. I will use a default value instead ... - # WARNING: variable READKERNEL= is missing. I will use a default value instead ... - # WARNING: variable SAVEKERNEL= is missing. I will use a default value instead ... - - - ############### PARAMETERS USED FOR THIS RUN ################ - # CONTROL{ - # XCONTROL= 1 - # DEBUGON= 0 - # FERMIM= 6 - # CGORLIB= 1 - # NORECS= 5 - # ENTROPYKIND= 1 - # PPOTON= 2 - # VDWON= 0 - # SPINON= 0 - # ELECTRO= 1 - # ELECMETH= 0 - # MAXSCF= 250 - # MINSP2ITER= 22 - # FULLQCONV= 1 - # QITER= 0 - # ORDERNMOL= 0 - # SPARSEON= 0 - # THRESHOLDON= 1 - # FILLINSTOP= 100 - # BLKSZ= 4 - # MSPARSE= 3000 - # LCNON= 0 - # LCNITER= 4 - # RELAX= 0 - # MAXITER= 100 - # MDON= 1 - # PBCON= 1 - # RESTART= 0 - # CHARGE= 0 - # XBO= 1 - # XBODISON= 1 - # XBODISORDER= 5 - # NGPU= 2 - # KON= 0 - # COMPFORCE= 1 - # DOSFIT= 0 - # INTS2FIT= 1 - # NFITSTEP= 5000 - # QFIT= 0 - # PPFITON= 0 - # ALLFITON= 0 - # PPSTEP= 500 - # BISTEP= 500 - # PP2FIT= 2 - # BINT2FIT= 6 - # PPNMOL= 10 - # PPNGEOM= 200 - # PARREP= 0 - # VERBOSE= 1 - # MIXER= 0 - # RESTARTLIB= 0 - # FREEZE= 0 - # xControl= -1 - # KERNELSCHEME= 0 - # PLUSDON= 0 - # GRAPHON= 0 - # GRAPH_NPARTS= 4 - # CGTOL= 9.9999999999999995E-007 - # KBT= 1.0000000000000000 - # SPINTOL= 1.0000000000000000E-004 - # ELEC_ETOL= 1.0000000000000000E-003 - # ELEC_QTOL= 9.9999999999999998E-013 - # COULACC= 9.9999999999999995E-007 - # COULCUT= -500.00000000000000 - # COULR1= 500.00000000000000 - # BREAKTOL= 9.9999999999999998E-013 - # QMIX= 5.0000000000000003E-002 - # SPINMIX= 0.25000000000000000 - # MDMIX= 0.25000000000000000 - # NUMTHRESH= 9.9999999999999995E-007 - # CHTOL= 1.0000000000000000E-002 - # SKIN= 1.0000000000000000 - # RLXFTOL= 1.0000000000000000E-003 - # BETA= 1000.0000000000000 - # MCSIGMA= 0.20000000000000001 - # PPBETA= 1000.0000000000000 - # PPSIGMA= 1.0000000000000000E-002 - # ER= 1.0000000000000000 - # KERNELTOL= 0.10000000149011612 - # S_DFTB_U= 0.0000000000000000 - # P_DFTB_U= 0.0000000000000000 - # D_DFTB_U= 0.0000000000000000 - # F_DFTB_U= 0.0000000000000000 - # MAGNETIC= 0.0000000000000000 - # JOBNAME=MyJob - # BASISTYPE=NONORTHO - # SP2CONV=REL - # RELAXTYPE=SD - # PARAMPATH=./ - # COORDSFILE=./bl/inputblock.dat - # SCLTYPE=TABLE - # OUTFILE=log.latte - # LIBINIT= F - # STOPATMAXSCF= F - # DOKERNEL= F - # DFTBU= F - # FAILSAFE= F - # READKERNEL= F - # SAVEKERNEL= F - # } - - # The log file for latte_lib - - # LATTE started at : 11:18 on 9/ 8/2022 - Lattice vectors: - a= 10.799995700427090 0.0000000000000000 0.0000000000000000 - b= 6.6130900826666056E-016 10.799995700427090 0.0000000000000000 - c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 - - 238.05078000000000 - 15.994915000000001 - 15.994915000000001 - 238.05078000000000 - 15.994915000000001 - 15.994915000000001 - 238.05078000000000 - 15.994915000000001 - 15.994915000000001 - 238.05078000000000 - 15.994915000000001 - 15.994915000000001 - #FYI: d or f orbitals detected so we're using the - #slower, general SK expansions - COORDINATE LATTE JUST BEFORE ATOM 4 5.3999978502135448 8.0999967753203173 2.6999989251067724 - Reading ppots from file (if PPOTON >= 1) ... - Getting rho0 ... - - Number of orbitals 84.0000000 - Number of occupied orbitals 36.000000000000000 - Number of electrons 72.000000000000000 - - End of INITIALIZATION - Inside MDON= 1 and RELAXME= 0 ... - Allocating nonorthogonal arrays ... - Allocating XLBO arrays ... - Allocating COULOMB arrays ... - Starting timers ... - Setting up TBMD ... - - # WARNING: variable RSLEVEL= is missing. I will use a default value instead ... - # WARNING: variable DUMMY= is missing. I will use a default value instead ... - - - ############### PARAMETERS USED FOR THIS RUN ################ - # MDCONTROL{ - # MAXITER= 2000 - # UDNEIGH= 1 - # DUMPFREQ= 250 - # RSFREQ= 500 - # WRTFREQ= 1 - # TOINITTEMP5= 1 - # THERMPER= 500 - # THERMRUN= 50000 - # NVTON= 0 - # NPTON= 0 - # AVEPER= 1000 - # SEED= 54 - # SHOCKON= 0 - # SHOCKSTART= 100000 - # SHOCKDIR= 1 - # MDADAPT= 0 - # GETHUG= 0 - # RSLEVEL= 0 - # DT= 0.50000000000000000 - # TEMPERATURE= 1.0000000000000000E-010 - # FRICTION= 1000.0000000000000 - # PTARGET= 0.0000000000000000 - # UPARTICLE= 500.00000000000000 - # USHOCK= -4590.0000000000000 - # C0= 1300.0000000000000 - # E0= -795.72500000000002 - # V0= 896.98486400000002 - # P0= 8.3149000000000001E-002 - # RNDIST=GAUSSIAN - # SEEDINIT=UNIFORM - # NPTTYPE=ISO - # DUMMY= F - # } - - Getting MD forces ... - KON = 0 ... - Time get H 23.000000000000000 - Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 - Doing QCONSISTENCY ... - Time to getrho 2.0000000000000000 - In GETDELTAQ ... - Time getdeltaq 0.0000000000000000 - SCF ITER = 1 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 20.368074248021362 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 2 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 12.513350295972904 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 3 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 10.446431652343842 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 4 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 1.0000000000000000 - SCF error (MAXDQ) = 7.0531779884965102 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 5 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.7113220799851714 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 6 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.1078300025722663 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 7 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1809136393264730 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 8 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6101480403557502 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 9 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2300058161158001 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 10 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 0.96258548749112216 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 11 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 0.76702173986956379 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 12 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 0.61981015851032528 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 13 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 0.50647404547650132 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 14 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 0.41762944842406458 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 15 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 0.34694824562792315 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 16 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 0.29002491276008402 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 17 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 0.24370981790484136 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 18 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 0.20569943356355758 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 19 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 0.17427544040246135 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 20 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 0.14813369058330217 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 21 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 0.12626921781571987 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 22 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 0.10789718037454321 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 23 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.2397397367701917E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 24 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.9274709433721169E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 25 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.8130161850120219E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 26 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.8742889275676502E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 27 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.1183741853561004E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 28 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.4606018727666563E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 29 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.8880082294190821E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 30 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.3893964086581962E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 31 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.9550828341010527E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 32 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5766827833547667E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 33 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2469285823723983E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 34 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9595149940235035E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 35 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7089673624502089E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 36 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4905288677610207E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 37 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3000638873840509E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 38 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1339749800873600E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 39 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.8913143016911009E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 40 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.6280763230683899E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 41 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.5262987750734922E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 42 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.5653033022439189E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 43 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.7270717570879759E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 44 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.9959007305420133E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 45 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.3581017934027910E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 46 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.8017411872934836E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 47 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.3164136130040545E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 48 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8930455295375079E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 49 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5237240238078495E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 50 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2015478595177607E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 51 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9204977807620871E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 52 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6753235439396219E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 53 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4614454929123832E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 54 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2748687848287421E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 55 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1121086256262736E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 56 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.7012509113580947E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 57 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.4626629687323263E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 58 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 1.0000000000000000 - SCF error (MAXDQ) = 7.3821884115299330E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 59 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.4396458689619518E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 60 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.6174296783184641E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 61 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.9001811123172700E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 62 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.2745015999889890E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 63 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.7287025676435714E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 64 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.2525872150501733E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 65 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8372601477955062E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 66 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.4749613042451823E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 67 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1589210748662602E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 68 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8832339102448081E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 69 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6427480550507134E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 70 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4329693523285059E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 71 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2499773205354447E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 72 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0903519399951822E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 73 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.5110977991419432E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 74 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.2964827574860678E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 75 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.2369711728748065E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 76 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.3127583971644974E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 77 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.5065682569410690E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 78 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.8033303020944551E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 79 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.1898982384713790E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 80 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.6548042899875455E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 81 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.1880449186671989E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 82 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.7808938961149110E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 83 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.4257392252868826E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 84 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1159408903126398E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 85 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8457067485266876E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 86 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6099842856442947E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 87 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4043661740736901E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 88 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2250078947895204E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 89 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0685558674450313E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 90 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.3208477045525484E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 91 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.1304285560745981E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 92 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.0920423840270530E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 93 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.1862729447970111E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 94 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.3961835450033746E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 95 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.7070004557392409E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 96 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.1058366455626327E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 97 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.5814508868581285E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 98 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.1240375857333191E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 99 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.7250433852765710E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 100 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.3770073387385793E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 101 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0734213104223187E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 102 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8086083592994129E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 103 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5776165548375687E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 104 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3761263927269951E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 105 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2003700474716439E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 106 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 1.0000000000000000 - SCF error (MAXDQ) = 1.0470608747814580E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 107 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.1333200435972373E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 108 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.9668270080990311E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 109 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.9493159904343571E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 110 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.0617596675527352E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 111 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.2875602696289548E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 112 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.6122403618564789E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 113 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.0231710707328006E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 114 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.5093368178085171E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 115 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.0611286272463900E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 116 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6701650213123429E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 117 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.3291346618048436E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 118 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.0316602500347614E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 119 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7721788403424199E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 120 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5458381164012991E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 121 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3484053706935839E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 122 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1761884821659407E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 123 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0259668725698390E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 124 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.9493138677454454E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 125 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.8063170816378147E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 126 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.8093008454006565E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 127 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.9396246365750471E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 128 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.1810210122127387E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 129 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.5193062181425603E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 130 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.9421046205134758E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 131 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.4386231306804405E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 132 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.9994448702552745E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 133 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.6163590960415206E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 134 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2821997514022030E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 135 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9907196446844466E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 136 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7364669702146784E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 137 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5146865095516659E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 138 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3212321681166372E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 139 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1524862508771605E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 140 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0052910059954456E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 141 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.7689577821237208E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 142 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.6490002109963484E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 143 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.6720790004026753E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 144 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.8199263186509143E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 145 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.0765983639067258E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 146 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.4282324473954304E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 147 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.8626543075181985E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 148 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.3693247081245659E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 149 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.9390010425345281E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 150 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5636329725742257E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 151 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.2362030005496081E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 152 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9505990156432063E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 153 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.7014676334525802E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 154 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4841657902664451E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 155 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2945998717484031E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 156 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1292552448693982E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 157 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.8503338819000419E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 158 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.5921980641501250E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 159 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.4948902639704329E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 160 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.5375982405413424E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 161 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.7026061650589099E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 162 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.9742210350700589E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 163 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.3389569714946674E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 164 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.7848002509832668E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 165 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.3014357914140646E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 166 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8798219364745137E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 167 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.5119384350347218E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 168 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1911117364936672E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 169 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.9113988170005314E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 170 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6671919400579327E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 171 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4542644866111232E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 172 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2685552608360240E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 173 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.1064349436651355E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 174 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.6519792158744622E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 175 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.4199314187571872E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 176 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.3441697168163955E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 177 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.4054317405748407E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 178 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.5880633453853079E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 179 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.8743564740050260E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 180 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.2514769482693282E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 181 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.7089553650559992E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 182 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.2347680090083486E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 183 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.8216762260058204E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 184 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.4616531035803746E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 185 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1473489653089928E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 186 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8736234785876604E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 187 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6336487718149328E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 188 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.4248602298039259E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 189 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2432166407450040E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 190 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0841216813162191E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 191 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.4526608762635078E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 192 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 8.2481799168476755E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 193 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 7.2006844931138403E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 194 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 6.2793104049774229E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 195 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 5.4767301804758972E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 196 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.7786219425915988E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 197 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.1682213236526877E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 198 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.6374236955794004E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 199 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 3.1654678878112463E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 200 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.7633451082920146E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 201 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.4089619188316647E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 202 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 2.1042056985720592E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 203 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.8341994589832211E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 204 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.5977219547380628E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 205 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.3996581671449349E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 206 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.2221335055073723E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 207 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0589307208874743E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 208 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 9.2870156009894345E-013 SCF Tol = 9.9999999999999998E-013 - Time for GETMDF-QNEUTRAL QCONSISTENCY 1029.0000000000000 - Doing XBO ... - RESIDUE= 0.86889154817299519 - Getting forces ... - Time for GETMDF-GETFORCE 28.000000000000000 - Time getdeltaq 0.0000000000000000 - Time for GETMDF 1080.0000000000000 - LIBCALLS 0 - Time for GETMDF = 0.0000000000000000 - Energy Components (TRRHOH, EREP, ENTE, ECOUL) -57.413349003576705 3.9229873180935666 38.788288976830600 10.078517633103100 - Writing trajectory into trajectory.xyz ... - HOMO= -3.3677358953713488 LUMO= -3.3573446794907826 - EGAP= 1.0391215880566129E-002 diff --git a/examples/QUANTUM/LATTE/log.8Sep22.series.latte.2 b/examples/QUANTUM/LATTE/log.8Sep22.series.latte.2 deleted file mode 100644 index cc981d54e1..0000000000 --- a/examples/QUANTUM/LATTE/log.8Sep22.series.latte.2 +++ /dev/null @@ -1,3209 +0,0 @@ - - # WARNING: variable JOBNAME= is missing. I will use a default value instead ... - # WARNING: variable COORDSFILE= is missing. I will use a default value instead ... - # WARNING: variable OUTFILE= is missing. I will use a default value instead ... - # WARNING: variable VERBOSE= is missing. I will use a default value instead ... - # WARNING: variable MIXER= is missing. I will use a default value instead ... - # WARNING: variable RESTARTLIB= is missing. I will use a default value instead ... - # WARNING: variable FREEZE= is missing. I will use a default value instead ... - # WARNING: variable xControl= is missing. I will use a default value instead ... - # WARNING: variable KERNELSCHEME= is missing. I will use a default value instead ... - # WARNING: variable PLUSDON= is missing. I will use a default value instead ... - # WARNING: variable GRAPHON= is missing. I will use a default value instead ... - # WARNING: variable GRAPH_NPARTS= is missing. I will use a default value instead ... - # WARNING: variable KERNELTOL= is missing. I will use a default value instead ... - # WARNING: variable S_DFTB_U= is missing. I will use a default value instead ... - # WARNING: variable P_DFTB_U= is missing. I will use a default value instead ... - # WARNING: variable D_DFTB_U= is missing. I will use a default value instead ... - # WARNING: variable F_DFTB_U= is missing. I will use a default value instead ... - # WARNING: variable MAGNETIC= is missing. I will use a default value instead ... - # WARNING: variable LIBINIT= is missing. I will use a default value instead ... - # WARNING: variable STOPATMAXSCF= is missing. I will use a default value instead ... - # WARNING: variable DOKERNEL= is missing. I will use a default value instead ... - # WARNING: variable DFTBU= is missing. I will use a default value instead ... - # WARNING: variable FAILSAFE= is missing. I will use a default value instead ... - # WARNING: variable READKERNEL= is missing. I will use a default value instead ... - # WARNING: variable SAVEKERNEL= is missing. I will use a default value instead ... - - - ############### PARAMETERS USED FOR THIS RUN ################ - # CONTROL{ - # XCONTROL= 1 - # DEBUGON= 0 - # FERMIM= 6 - # CGORLIB= 1 - # NORECS= 5 - # ENTROPYKIND= 1 - # PPOTON= 2 - # VDWON= 0 - # SPINON= 0 - # ELECTRO= 1 - # ELECMETH= 0 - # MAXSCF= 250 - # MINSP2ITER= 22 - # FULLQCONV= 1 - # QITER= 0 - # ORDERNMOL= 0 - # SPARSEON= 0 - # THRESHOLDON= 1 - # FILLINSTOP= 100 - # BLKSZ= 4 - # MSPARSE= 3000 - # LCNON= 0 - # LCNITER= 4 - # RELAX= 0 - # MAXITER= 100 - # MDON= 1 - # PBCON= 1 - # RESTART= 0 - # CHARGE= 0 - # XBO= 1 - # XBODISON= 1 - # XBODISORDER= 5 - # NGPU= 2 - # KON= 0 - # COMPFORCE= 1 - # DOSFIT= 0 - # INTS2FIT= 1 - # NFITSTEP= 5000 - # QFIT= 0 - # PPFITON= 0 - # ALLFITON= 0 - # PPSTEP= 500 - # BISTEP= 500 - # PP2FIT= 2 - # BINT2FIT= 6 - # PPNMOL= 10 - # PPNGEOM= 200 - # PARREP= 0 - # VERBOSE= 1 - # MIXER= 0 - # RESTARTLIB= 0 - # FREEZE= 0 - # xControl= -1 - # KERNELSCHEME= 0 - # PLUSDON= 0 - # GRAPHON= 0 - # GRAPH_NPARTS= 4 - # CGTOL= 9.9999999999999995E-007 - # KBT= 1.0000000000000000 - # SPINTOL= 1.0000000000000000E-004 - # ELEC_ETOL= 1.0000000000000000E-003 - # ELEC_QTOL= 9.9999999999999998E-013 - # COULACC= 9.9999999999999995E-007 - # COULCUT= -500.00000000000000 - # COULR1= 500.00000000000000 - # BREAKTOL= 9.9999999999999998E-013 - # QMIX= 5.0000000000000003E-002 - # SPINMIX= 0.25000000000000000 - # MDMIX= 0.25000000000000000 - # NUMTHRESH= 9.9999999999999995E-007 - # CHTOL= 1.0000000000000000E-002 - # SKIN= 1.0000000000000000 - # RLXFTOL= 1.0000000000000000E-003 - # BETA= 1000.0000000000000 - # MCSIGMA= 0.20000000000000001 - # PPBETA= 1000.0000000000000 - # PPSIGMA= 1.0000000000000000E-002 - # ER= 1.0000000000000000 - # KERNELTOL= 0.10000000149011612 - # S_DFTB_U= 0.0000000000000000 - # P_DFTB_U= 0.0000000000000000 - # D_DFTB_U= 0.0000000000000000 - # F_DFTB_U= 0.0000000000000000 - # MAGNETIC= 0.0000000000000000 - # JOBNAME=MyJob - # BASISTYPE=NONORTHO - # SP2CONV=REL - # RELAXTYPE=SD - # PARAMPATH=./ - # COORDSFILE=./bl/inputblock.dat - # SCLTYPE=TABLE - # OUTFILE=log.latte - # LIBINIT= F - # STOPATMAXSCF= F - # DOKERNEL= F - # DFTBU= F - # FAILSAFE= F - # READKERNEL= F - # SAVEKERNEL= F - # } - - # The log file for latte_lib - - # LATTE started at : 11:20 on 9/ 8/2022 - Lattice vectors: - a= 16.199993550640635 0.0000000000000000 0.0000000000000000 - b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 - c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 - - 238.05078000000000 - 15.994915000000001 - 15.994915000000001 - 238.05078000000000 - 15.994915000000001 - 15.994915000000001 - 238.05078000000000 - 15.994915000000001 - 15.994915000000001 - #FYI: d or f orbitals detected so we're using the - #slower, general SK expansions - COORDINATE LATTE JUST BEFORE ATOM 4 2.6999989251067720 1.6532725206666514E-016 2.6999989251067724 - Reading ppots from file (if PPOTON >= 1) ... - Getting rho0 ... - - Number of orbitals 63.0000000 - Number of occupied orbitals 27.000000000000000 - Number of electrons 54.000000000000000 - - End of INITIALIZATION - Inside MDON= 1 and RELAXME= 0 ... - Allocating nonorthogonal arrays ... - Allocating XLBO arrays ... - Allocating COULOMB arrays ... - Starting timers ... - Setting up TBMD ... - - # WARNING: variable RSLEVEL= is missing. I will use a default value instead ... - # WARNING: variable DUMMY= is missing. I will use a default value instead ... - - - ############### PARAMETERS USED FOR THIS RUN ################ - # MDCONTROL{ - # MAXITER= 2000 - # UDNEIGH= 1 - # DUMPFREQ= 250 - # RSFREQ= 500 - # WRTFREQ= 1 - # TOINITTEMP5= 1 - # THERMPER= 500 - # THERMRUN= 50000 - # NVTON= 0 - # NPTON= 0 - # AVEPER= 1000 - # SEED= 54 - # SHOCKON= 0 - # SHOCKSTART= 100000 - # SHOCKDIR= 1 - # MDADAPT= 0 - # GETHUG= 0 - # RSLEVEL= 0 - # DT= 0.50000000000000000 - # TEMPERATURE= 1.0000000000000000E-010 - # FRICTION= 1000.0000000000000 - # PTARGET= 0.0000000000000000 - # UPARTICLE= 500.00000000000000 - # USHOCK= -4590.0000000000000 - # C0= 1300.0000000000000 - # E0= -795.72500000000002 - # V0= 896.98486400000002 - # P0= 8.3149000000000001E-002 - # RNDIST=GAUSSIAN - # SEEDINIT=UNIFORM - # NPTTYPE=ISO - # DUMMY= F - # } - - Getting MD forces ... - KON = 0 ... -#WARNING! Eigenvalue of S < 0! - Time get H 17.000000000000000 - Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 - Doing QCONSISTENCY ... - Time to getrho 1.0000000000000000 - In GETDELTAQ ... - Time getdeltaq 2.0000000000000000 - SCF ITER = 1 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 12.453881198982037 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 2 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 7.4449478387232384 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 3 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.4257439629866226 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 4 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.4373812631088310 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 5 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.7765075426718644 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 6 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.2135002498358158 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 7 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.7695632875921583 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 8 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.4236823197329458 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 9 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.1530472733118919 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 10 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 0.93951071024846100 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 11 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 0.76953176167774306 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 12 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 0.63311642948136249 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 13 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 0.52284739800170921 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 14 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 0.43315879508242006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 15 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 0.35982183942259538 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 16 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 1.0000000000000000 - SCF error (MAXDQ) = 0.29958409661603325 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 17 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 0.24991543258704518 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 18 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 0.20882725332514673 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 19 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 0.17474223254625487 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 20 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 0.14639914162015466 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 21 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 0.12278237774130440 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 22 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 0.10306909864181946 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 23 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.6589077354675359E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 24 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.2793868884668989E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 25 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.1232881392002225E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 26 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.1534629503836360E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 27 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.3391921798902278E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 28 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.6550067072261605E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 29 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.0797419920219449E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 30 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.5957755574853136E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 31 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.1884086959373272E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 32 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.8453627331180167E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 33 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.5563669024492688E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 34 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.3128199207496083E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 35 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.1075111783004576E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 36 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 9.3439038141400754E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 37 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 7.8837674441853967E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 38 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.6520058725159092E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 39 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.6127157508907288E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 40 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.7356892742838053E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 41 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.9954979193990159E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 42 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.3707267286970932E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 43 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.8433336251592056E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 44 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.3981127627077381E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 45 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.0222445851365567E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 46 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.7049182606900803E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 47 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.4370146066988720E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 48 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.2108396318577519E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 49 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.0199004776085818E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 50 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.5871690898708941E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 51 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 7.2266263674780618E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 52 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.0783169033507001E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 53 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.1092584302381283E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 54 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.2915973794488416E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 55 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.6018090626210864E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 56 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.0200232060972887E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 57 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.5294550392174209E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 58 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.1159253019442659E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 59 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.7674551994395493E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 60 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.4739245151207392E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 61 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.2267830042955730E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 62 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0188067155136871E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 63 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 8.4389221305380957E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 64 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 8.1864648566742915E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 65 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 8.0350922078809006E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 66 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 7.8505654880323128E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 67 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 7.6408992216392413E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 68 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 7.6004236545190729E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 69 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 7.5173758591673412E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 70 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 7.3919682990419844E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 71 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 7.2335201138362670E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 72 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 7.0497743291486614E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 73 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.8471474335973781E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 74 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.6309402729003430E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 75 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.4055161715814712E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 76 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.1744513658590350E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 77 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.9406619724367005E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 78 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.7065111610299368E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 79 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.4738995423297965E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 80 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 4.0000000000000000 - SCF error (MAXDQ) = 5.2443413870562061E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 81 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.0190288682583351E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 82 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.7988861694769902E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 83 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.5846150389827756E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 84 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.3767331123212294E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 85 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.1756061272546496E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 86 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.9814749858813059E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 87 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.7944784643362262E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 88 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.6146722369401196E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 89 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.4420448191463393E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 90 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.2765308852544806E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 91 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.1180223822091513E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 92 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.9663777979638262E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 93 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.8214298581019648E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 94 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.6829919045456840E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 95 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.5508631784743052E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 96 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.4248331661702593E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 97 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.3046851650665445E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 98 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.1901992012129945E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 99 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.0811543907650609E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 100 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.9773308422177394E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 101 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.8785111875585514E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 102 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.7844817764123277E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 103 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.6950336192755877E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 104 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.6099631001131876E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 105 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.5290725066230415E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 106 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.4521704201131413E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 107 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.3790719611606050E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 108 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.3095989551459297E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 109 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.2435799994325869E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 110 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.1808504679855503E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 111 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.1212524671178059E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 112 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.0646347353704400E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 113 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.0108525288043957E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 114 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 9.5976746039561078E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 115 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 9.1124733352376808E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 116 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 8.6516594898222721E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 117 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 8.2140291980392632E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 118 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 7.7984345839832159E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 119 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 7.4037817379135618E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 120 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 7.0290286166008187E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 121 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.6731829896360395E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 122 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.3353003633137561E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 123 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.0144819616914091E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 124 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.7098727314075504E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 125 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.4206594511940764E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 126 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.1460687672255645E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 127 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.8853654465164098E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 128 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.6378506133315511E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 129 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.4028599934797796E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 130 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.1797623373529547E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 131 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.9679578174300900E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 132 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.7668765738851917E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 133 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.5759771708221422E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 134 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.3947453328408983E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 135 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.2226925265055328E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 136 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.0593547594159887E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 137 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.9042913608501308E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 138 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.7570838003754261E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 139 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.6173346360236494E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 140 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.4846664407052188E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 141 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.3587208402009452E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 142 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.2391574816538196E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 143 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.1256532632962788E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 144 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.0179013390242417E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 145 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.9156103753248388E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 146 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.8185038088702754E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 147 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.7263189949767721E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 148 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.6388066271799673E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 149 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.5557299506419042E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 150 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.4768642350171390E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 151 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.4019961275257842E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 152 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.3309230428859564E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 153 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 1.0000000000000000 - SCF error (MAXDQ) = 1.2634526579402561E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 154 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.1994023928485475E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 155 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.1385989487910919E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 156 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.0808777419768489E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 157 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.0260825514807337E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 158 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 1.0000000000000000 - SCF error (MAXDQ) = 9.7406508969832828E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 159 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 9.2468456103222962E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 160 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 8.7780729718378581E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 161 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 8.3330642075551964E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 162 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 7.9106147543583916E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 163 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 7.5095811469250151E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 164 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.1288776493094730E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 165 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.7674739367973302E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 166 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.4243913533434949E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 167 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.0987014560698327E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 168 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.7895223459780709E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 169 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.4960172912732475E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 170 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.2173915310316232E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 171 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.9528907819507140E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 172 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.7017990023601186E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 173 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.4634365237161688E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 174 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 4.2371579933586645E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 175 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.0223507935532865E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 176 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.8184333783775060E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 177 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.6248538182181989E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 178 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.4410878779755905E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 179 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.2666381821755408E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 180 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.1010322965041581E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 181 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.9438219384392283E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 182 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.7945815606056357E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 183 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.6529070784597764E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 184 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.5184149354817720E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 185 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.3907409607559771E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 186 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.2695396351135599E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 187 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.1544826900310454E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 188 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.0452587201624794E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 189 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.9415719376691953E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 190 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.8431416404229850E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 191 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.7497014515033271E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 192 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.6609983333193412E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 193 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 1.0000000000000000 - SCF error (MAXDQ) = 1.5767919991915846E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 194 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.4968546990790088E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 195 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.4209698906419987E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 196 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.3489321404325239E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 197 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.2805463478482437E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 198 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.2156276019137380E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 199 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.1539998878706825E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 200 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.0954965357079516E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 201 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.0399591099385930E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 202 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 9.8723707098180569E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 203 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 9.3718799054620661E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 204 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 8.8967609390699920E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 205 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.4457291715800409E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 206 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 8.0175632355405924E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 207 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 7.6111021596325656E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 208 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 7.2252496874369854E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 209 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.8589557367104703E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 210 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.5112337632733386E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 211 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.1811386342647268E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 212 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.8677784076088813E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 213 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.5703039625321082E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 214 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.2879112533155137E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 215 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.0198340928453433E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 216 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.7653476387132798E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 217 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.5237626200567149E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 218 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.2944259925903339E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 219 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.0767141329389744E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 220 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.8700400772917476E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 221 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.6738445174933076E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 222 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.4875948906609722E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 223 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.3107863339765231E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 224 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.1429420510598050E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 225 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.9836066506305770E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 226 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.8323490552928376E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 227 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.6887606474623738E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 228 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.5524506064300567E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 229 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 2.4230507822409209E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 230 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.3002108662240062E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 231 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.1835990016150220E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 232 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.0728991190210877E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 233 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.9678121243593694E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 234 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.8680518576452698E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 235 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.7733473467451688E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 236 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.6834458160808197E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 237 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.5981018175459383E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 238 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.5170839251510415E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 239 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.4401729808710684E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 240 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.3671631493572534E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 241 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.2978526031659499E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 242 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.2320562681189529E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 243 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.1695958312962773E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 244 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.1103007402368803E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 245 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.0540132322489626E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 246 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.0005781758692933E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 247 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 9.4985328491503651E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 248 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 1.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 9.0169961497466034E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 249 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 8.5598722554536266E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 250 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 8.1259224904428606E-009 SCF Tol = 9.9999999999999998E-013 - # WARNING - the SCF procedure has not converged - # to the tolerances defined in TBparam/control.in - # Continuing anyway, but be very careful... - Time for GETMDF-QNEUTRAL QCONSISTENCY 3264.0000000000000 - Doing XBO ... - RESIDUE= 0.98244053480015747 - Getting forces ... - Time for GETMDF-GETFORCE 24.000000000000000 - Time getdeltaq 4.0000000000000000 - Time for GETMDF 3309.0000000000000 - LIBCALLS 0 - Time for GETMDF = 0.0000000000000000 - Energy Components (TRRHOH, EREP, ENTE, ECOUL) -47.023784222402710 4.6131731895515546 26.932297894541616 8.8128005003688745 - Writing trajectory into trajectory.xyz ... - HOMO= -7.4093576649023412 LUMO= -5.8071188897935277 - EGAP= 1.6022387751088134 - - # WARNING: variable JOBNAME= is missing. I will use a default value instead ... - # WARNING: variable COORDSFILE= is missing. I will use a default value instead ... - # WARNING: variable OUTFILE= is missing. I will use a default value instead ... - # WARNING: variable VERBOSE= is missing. I will use a default value instead ... - # WARNING: variable MIXER= is missing. I will use a default value instead ... - # WARNING: variable RESTARTLIB= is missing. I will use a default value instead ... - # WARNING: variable FREEZE= is missing. I will use a default value instead ... - # WARNING: variable xControl= is missing. I will use a default value instead ... - # WARNING: variable KERNELSCHEME= is missing. I will use a default value instead ... - # WARNING: variable PLUSDON= is missing. I will use a default value instead ... - # WARNING: variable GRAPHON= is missing. I will use a default value instead ... - # WARNING: variable GRAPH_NPARTS= is missing. I will use a default value instead ... - # WARNING: variable KERNELTOL= is missing. I will use a default value instead ... - # WARNING: variable S_DFTB_U= is missing. I will use a default value instead ... - # WARNING: variable P_DFTB_U= is missing. I will use a default value instead ... - # WARNING: variable D_DFTB_U= is missing. I will use a default value instead ... - # WARNING: variable F_DFTB_U= is missing. I will use a default value instead ... - # WARNING: variable MAGNETIC= is missing. I will use a default value instead ... - # WARNING: variable LIBINIT= is missing. I will use a default value instead ... - # WARNING: variable STOPATMAXSCF= is missing. I will use a default value instead ... - # WARNING: variable DOKERNEL= is missing. I will use a default value instead ... - # WARNING: variable DFTBU= is missing. I will use a default value instead ... - # WARNING: variable FAILSAFE= is missing. I will use a default value instead ... - # WARNING: variable READKERNEL= is missing. I will use a default value instead ... - # WARNING: variable SAVEKERNEL= is missing. I will use a default value instead ... - - - ############### PARAMETERS USED FOR THIS RUN ################ - # CONTROL{ - # XCONTROL= 1 - # DEBUGON= 0 - # FERMIM= 6 - # CGORLIB= 1 - # NORECS= 5 - # ENTROPYKIND= 1 - # PPOTON= 2 - # VDWON= 0 - # SPINON= 0 - # ELECTRO= 1 - # ELECMETH= 0 - # MAXSCF= 250 - # MINSP2ITER= 22 - # FULLQCONV= 1 - # QITER= 0 - # ORDERNMOL= 0 - # SPARSEON= 0 - # THRESHOLDON= 1 - # FILLINSTOP= 100 - # BLKSZ= 4 - # MSPARSE= 3000 - # LCNON= 0 - # LCNITER= 4 - # RELAX= 0 - # MAXITER= 100 - # MDON= 1 - # PBCON= 1 - # RESTART= 0 - # CHARGE= 0 - # XBO= 1 - # XBODISON= 1 - # XBODISORDER= 5 - # NGPU= 2 - # KON= 0 - # COMPFORCE= 1 - # DOSFIT= 0 - # INTS2FIT= 1 - # NFITSTEP= 5000 - # QFIT= 0 - # PPFITON= 0 - # ALLFITON= 0 - # PPSTEP= 500 - # BISTEP= 500 - # PP2FIT= 2 - # BINT2FIT= 6 - # PPNMOL= 10 - # PPNGEOM= 200 - # PARREP= 0 - # VERBOSE= 1 - # MIXER= 0 - # RESTARTLIB= 0 - # FREEZE= 0 - # xControl= -1 - # KERNELSCHEME= 0 - # PLUSDON= 0 - # GRAPHON= 0 - # GRAPH_NPARTS= 4 - # CGTOL= 9.9999999999999995E-007 - # KBT= 1.0000000000000000 - # SPINTOL= 1.0000000000000000E-004 - # ELEC_ETOL= 1.0000000000000000E-003 - # ELEC_QTOL= 9.9999999999999998E-013 - # COULACC= 9.9999999999999995E-007 - # COULCUT= -500.00000000000000 - # COULR1= 500.00000000000000 - # BREAKTOL= 9.9999999999999998E-013 - # QMIX= 5.0000000000000003E-002 - # SPINMIX= 0.25000000000000000 - # MDMIX= 0.25000000000000000 - # NUMTHRESH= 9.9999999999999995E-007 - # CHTOL= 1.0000000000000000E-002 - # SKIN= 1.0000000000000000 - # RLXFTOL= 1.0000000000000000E-003 - # BETA= 1000.0000000000000 - # MCSIGMA= 0.20000000000000001 - # PPBETA= 1000.0000000000000 - # PPSIGMA= 1.0000000000000000E-002 - # ER= 1.0000000000000000 - # KERNELTOL= 0.10000000149011612 - # S_DFTB_U= 0.0000000000000000 - # P_DFTB_U= 0.0000000000000000 - # D_DFTB_U= 0.0000000000000000 - # F_DFTB_U= 0.0000000000000000 - # MAGNETIC= 0.0000000000000000 - # JOBNAME=MyJob - # BASISTYPE=NONORTHO - # SP2CONV=REL - # RELAXTYPE=SD - # PARAMPATH=./ - # COORDSFILE=./bl/inputblock.dat - # SCLTYPE=TABLE - # OUTFILE=log.latte - # LIBINIT= F - # STOPATMAXSCF= F - # DOKERNEL= F - # DFTBU= F - # FAILSAFE= F - # READKERNEL= F - # SAVEKERNEL= F - # } - - # The log file for latte_lib - - # LATTE started at : 11:20 on 9/ 8/2022 - Lattice vectors: - a= 10.799995700427090 0.0000000000000000 0.0000000000000000 - b= 6.6130900826666056E-016 10.799995700427090 0.0000000000000000 - c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 - - 238.05078000000000 - 15.994915000000001 - 15.994915000000001 - 238.05078000000000 - 15.994915000000001 - 15.994915000000001 - 238.05078000000000 - 15.994915000000001 - 15.994915000000001 - 238.05078000000000 - 15.994915000000001 - 15.994915000000001 - #FYI: d or f orbitals detected so we're using the - #slower, general SK expansions - COORDINATE LATTE JUST BEFORE ATOM 4 5.3999978502135448 8.0999967753203173 2.6999989251067724 - Reading ppots from file (if PPOTON >= 1) ... - Getting rho0 ... - - Number of orbitals 84.0000000 - Number of occupied orbitals 36.000000000000000 - Number of electrons 72.000000000000000 - - End of INITIALIZATION - Inside MDON= 1 and RELAXME= 0 ... - Allocating nonorthogonal arrays ... - Allocating XLBO arrays ... - Allocating COULOMB arrays ... - Starting timers ... - Setting up TBMD ... - - # WARNING: variable RSLEVEL= is missing. I will use a default value instead ... - # WARNING: variable DUMMY= is missing. I will use a default value instead ... - - - ############### PARAMETERS USED FOR THIS RUN ################ - # MDCONTROL{ - # MAXITER= 2000 - # UDNEIGH= 1 - # DUMPFREQ= 250 - # RSFREQ= 500 - # WRTFREQ= 1 - # TOINITTEMP5= 1 - # THERMPER= 500 - # THERMRUN= 50000 - # NVTON= 0 - # NPTON= 0 - # AVEPER= 1000 - # SEED= 54 - # SHOCKON= 0 - # SHOCKSTART= 100000 - # SHOCKDIR= 1 - # MDADAPT= 0 - # GETHUG= 0 - # RSLEVEL= 0 - # DT= 0.50000000000000000 - # TEMPERATURE= 1.0000000000000000E-010 - # FRICTION= 1000.0000000000000 - # PTARGET= 0.0000000000000000 - # UPARTICLE= 500.00000000000000 - # USHOCK= -4590.0000000000000 - # C0= 1300.0000000000000 - # E0= -795.72500000000002 - # V0= 896.98486400000002 - # P0= 8.3149000000000001E-002 - # RNDIST=GAUSSIAN - # SEEDINIT=UNIFORM - # NPTTYPE=ISO - # DUMMY= F - # } - - Getting MD forces ... - KON = 0 ... - Time get H 14.000000000000000 - Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 - Doing QCONSISTENCY ... - Time to getrho 3.0000000000000000 - In GETDELTAQ ... - Time getdeltaq 2.0000000000000000 - SCF ITER = 1 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 20.368074248021362 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 2 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 12.513350295972904 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 3 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 10.446431652343842 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 4 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 7.0531779884965102 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 5 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.7113220799851714 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 6 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.1078300025722663 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 7 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.1809136393264730 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 8 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.6101480403557502 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 9 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.2300058161158001 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 10 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 0.96258548749112216 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 11 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 0.76702173986956379 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 12 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 0.61981015851032528 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 13 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 4.0000000000000000 - SCF error (MAXDQ) = 0.50647404547650132 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 14 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 0.41762944842406458 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 15 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 0.34694824562792315 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 16 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 0.29002491276008402 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 17 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 0.24370981790484136 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 18 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 0.20569943356355758 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 19 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 0.17427544040246135 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 20 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 0.14813369058330217 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 21 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 0.12626921781571987 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 22 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 0.10789718037454321 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 23 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 9.2397397367701917E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 24 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.9274709433721169E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 25 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.8130161850120219E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 26 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.8742889275676502E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 27 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.1183741853561004E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 28 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.4606018727666563E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 29 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.8880082294190821E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 30 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.3893964086581962E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 31 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.9550828341010527E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 32 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.5766827833547667E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 33 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.2469285823723983E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 34 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.9595149940235035E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 35 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 4.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.7089673624502089E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 36 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.4905288677610207E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 37 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.3000638873840509E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 38 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.1339749800873600E-002 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 39 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 9.8913143016911009E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 40 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 8.6280763230683899E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 41 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 7.5262987750734922E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 42 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.5653033022439189E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 43 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 5.7270717570879759E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 44 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.9959007305420133E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 45 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.3581017934027910E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 46 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 4.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 4.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.8017411872934836E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 47 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 4.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 4.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.3164136130040545E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 48 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.8930455295375079E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 49 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.5237240238078495E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 50 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.2015478595177607E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 51 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.9204977807620871E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 52 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.6753235439396219E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 53 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.4614454929123832E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 54 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 4.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 4.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.2748687848287421E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 55 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 4.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 4.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.1121086256262736E-003 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 56 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 9.7012509113580947E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 57 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 8.4626629687323263E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 58 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 7.3821884115299330E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 59 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.4396458689619518E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 60 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.6174296783184641E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 61 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.9001811123172700E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 62 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.2745015999889890E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 63 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.7287025676435714E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 64 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.2525872150501733E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 65 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.8372601477955062E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 66 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.4749613042451823E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 67 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.1589210748662602E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 68 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.8832339102448081E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 69 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.6427480550507134E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 70 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.4329693523285059E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 71 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.2499773205354447E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 72 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.0903519399951822E-004 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 73 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 9.5110977991419432E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 74 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 8.2964827574860678E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 75 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 7.2369711728748065E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 76 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.3127583971644974E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 77 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.5065682569410690E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 78 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.8033303020944551E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 79 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.1898982384713790E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 80 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.6548042899875455E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 81 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.1880449186671989E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 82 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.7808938961149110E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 83 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.4257392252868826E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 84 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.1159408903126398E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 85 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 1.8457067485266876E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 86 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.6099842856442947E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 87 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.4043661740736901E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 88 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.2250078947895204E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 89 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.0685558674450313E-005 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 90 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 9.3208477045525484E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 91 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 8.1304285560745981E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 92 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 7.0920423840270530E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 93 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.1862729447970111E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 94 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.3961835450033746E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 95 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.7070004557392409E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 96 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.1058366455626327E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 97 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.5814508868581285E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 98 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 3.1240375857333191E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 99 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.7250433852765710E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 100 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.3770073387385793E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 101 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.0734213104223187E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 102 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.8086083592994129E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 103 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.5776165548375687E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 104 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.3761263927269951E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 105 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 2.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.2003700474716439E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 106 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.0470608747814580E-006 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 107 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 9.1333200435972373E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 108 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 7.9668270080990311E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 109 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.9493159904343571E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 110 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.0617596675527352E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 111 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.2875602696289548E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 112 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.6122403618564789E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 113 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.0231710707328006E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 114 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.5093368178085171E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 115 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.0611286272463900E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 116 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.6701650213123429E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 117 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.3291346618048436E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 118 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.0316602500347614E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 119 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.7721788403424199E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 120 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.5458381164012991E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 121 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.3484053706935839E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 122 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.1761884821659407E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 123 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.0259668725698390E-007 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 124 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 8.9493138677454454E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 125 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 7.8063170816378147E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 126 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.8093008454006565E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 127 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.9396246365750471E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 128 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.1810210122127387E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 129 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.5193062181425603E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 130 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.9421046205134758E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 131 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.4386231306804405E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 132 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.9994448702552745E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 133 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.6163590960415206E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 134 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.2821997514022030E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 135 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.9907196446844466E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 136 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.7364669702146784E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 137 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.5146865095516659E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 138 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.3212321681166372E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 139 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.1524862508771605E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 140 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.0052910059954456E-008 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 141 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 8.7689577821237208E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 142 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 4.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 4.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 7.6490002109963484E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 143 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.6720790004026753E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 144 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.8199263186509143E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 145 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.0765983639067258E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 146 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.4282324473954304E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 147 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.8626543075181985E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 148 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.3693247081245659E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 149 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.9390010425345281E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 150 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.5636329725742257E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 151 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.2362030005496081E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 152 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.9505990156432063E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 153 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.7014676334525802E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 154 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.4841657902664451E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 155 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.2945998717484031E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 156 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.1292552448693982E-009 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 157 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 9.8503338819000419E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 158 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 8.5921980641501250E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 159 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 7.4948902639704329E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 160 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.5375982405413424E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 161 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.7026061650589099E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 162 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.9742210350700589E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 163 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 4.3389569714946674E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 164 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.7848002509832668E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 165 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.3014357914140646E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 166 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.8798219364745137E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 167 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.5119384350347218E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 168 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.1911117364936672E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 169 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.9113988170005314E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 170 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.6671919400579327E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 171 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.4542644866111232E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 172 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.2685552608360240E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 173 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.1064349436651355E-010 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 174 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 9.6519792158744622E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 175 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 8.4199314187571872E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 176 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 7.3441697168163955E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 177 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 3.0000000000000000 - SCF error (MAXDQ) = 6.4054317405748407E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 178 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.5880633453853079E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 179 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.8743564740050260E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 180 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.2514769482693282E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 181 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.7089553650559992E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 182 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.2347680090083486E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 183 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.8216762260058204E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 184 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.4616531035803746E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 185 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.1473489653089928E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 186 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.8736234785876604E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 187 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.6336487718149328E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 188 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.4248602298039259E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 189 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.2432166407450040E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 190 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.0841216813162191E-011 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 191 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 9.4526608762635078E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 192 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 8.2481799168476755E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 193 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 7.2006844931138403E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 194 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 6.2793104049774229E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 195 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 5.4767301804758972E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 196 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.7786219425915988E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 197 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 4.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 4.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 4.1682213236526877E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 198 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.6374236955794004E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 199 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 3.1654678878112463E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 200 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.7633451082920146E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 201 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.4089619188316647E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 202 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 4.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 4.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 2.1042056985720592E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 203 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.8341994589832211E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 204 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 1.0000000000000000 - SCF error (MAXDQ) = 1.5977219547380628E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 205 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.3996581671449349E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 206 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 1.2221335055073723E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 207 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 0.0000000000000000 - SCF error (MAXDQ) = 1.0589307208874743E-012 SCF Tol = 9.9999999999999998E-013 - SCF ITER = 208 - Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 - Time to getrho 3.0000000000000000 - Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 - Time getdeltaq 2.0000000000000000 - SCF error (MAXDQ) = 9.2870156009894345E-013 SCF Tol = 9.9999999999999998E-013 - Time for GETMDF-QNEUTRAL QCONSISTENCY 3248.0000000000000 - Doing XBO ... - RESIDUE= 0.86889154817299519 - Getting forces ... - Time for GETMDF-GETFORCE 11.000000000000000 - Time getdeltaq 4.0000000000000000 - Time for GETMDF 3277.0000000000000 - LIBCALLS 0 - Time for GETMDF = 0.0000000000000000 - Energy Components (TRRHOH, EREP, ENTE, ECOUL) -57.413349003576705 3.9229873180935666 38.788288976830600 10.078517633103100 - Writing trajectory into trajectory.xyz ... - HOMO= -3.3677358953713488 LUMO= -3.3573446794907826 - EGAP= 1.0391215880566129E-002