Created by AJB 102 atoms 3 atom types -500.0 500.0 xlo xhi -500.0 500.0 ylo yhi -500.0 500.0 zlo zhi Masses 1 12.01070 # C nuclei 2 1.000794 # H nuclei 3 1.000000 # electron Atoms 1 1 6.00 0 0.000000 0.223271 2.836177 0.99547 2 1 6.00 0 0.000000 -0.611326 1.278041 3.303884 3 1 6.00 0 0.000000 -0.645795 -1.544681 2.608294 4 1 6.00 0 0.000000 -2.509122 -1.980433 0.419368 5 1 6.00 0 0.000000 -1.674732 -0.422977 -1.889518 6 1 6.00 0 0.000000 -1.640226 2.39965 -1.193097 7 1 6.00 0 0.000000 2.018681 -2.373515 1.79163 8 1 6.00 0 0.000000 2.887596 2.006776 0.178976 9 1 6.00 0 0.000000 0.98999 -1.251962 -2.705445 10 1 6.00 0 0.000000 2.853997 -0.815965 -0.517029 11 2 1.00 0 0.000000 -3.029741 -0.739677 -3.479893 12 2 1.00 0 0.000000 -4.456466 -1.425024 1.003463 13 2 1.00 0 0.000000 -2.581253 -4.027951 -0.074795 14 2 1.00 0 0.000000 -1.252983 -2.67657 4.28622 15 2 1.00 0 0.000000 -2.524731 1.891635 3.93955 16 2 1.00 0 0.000000 0.703394 1.61118 4.917143 17 2 1.00 0 0.000000 0.247516 4.887701 1.501501 18 2 1.00 0 0.000000 2.027034 -4.428006 1.321731 19 2 1.00 0 0.000000 3.379737 -2.105382 3.378244 20 2 1.00 0 0.000000 4.790758 -1.418428 -1.109855 21 2 1.00 0 0.000000 -1.077541 3.552194 -2.865467 22 2 1.00 0 0.000000 -3.572149 3.033181 -0.63782 23 2 1.00 0 0.000000 1.599389 -0.164293 -4.40463 24 2 1.00 0 0.000000 0.980069 -3.286423 -3.255167 25 2 1.00 0 0.000000 4.264224 2.353276 1.736734 26 2 1.00 0 0.000000 3.530575 3.152347 -1.469016 27 3 0.00 1 0.332948 0.223271 2.836177 0.99547 28 3 0.00 -1 0.332948 0.223271 2.836177 0.99547 29 3 0.00 1 0.332948 -0.611326 1.278041 3.303884 30 3 0.00 -1 0.332948 -0.611326 1.278041 3.303884 31 3 0.00 1 0.332948 -0.645795 -1.544681 2.608294 32 3 0.00 -1 0.332948 -0.645795 -1.544681 2.608294 33 3 0.00 1 0.332948 -2.509122 -1.980433 0.419368 34 3 0.00 -1 0.332948 -2.509122 -1.980433 0.419368 35 3 0.00 1 0.332948 -1.674732 -0.422977 -1.889518 36 3 0.00 -1 0.332948 -1.674732 -0.422977 -1.889518 37 3 0.00 1 0.332948 -1.640226 2.39965 -1.193097 38 3 0.00 -1 0.332948 -1.640226 2.39965 -1.193097 39 3 0.00 1 0.332948 2.018681 -2.373515 1.79163 40 3 0.00 -1 0.332948 2.018681 -2.373515 1.79163 41 3 0.00 1 0.332948 2.887596 2.006776 0.178976 42 3 0.00 -1 0.332948 2.887596 2.006776 0.178976 43 3 0.00 1 0.332948 0.98999 -1.251962 -2.705445 44 3 0.00 -1 0.332948 0.98999 -1.251962 -2.705445 45 3 0.00 1 0.332948 2.853997 -0.815965 -0.517029 46 3 0.00 -1 0.332948 2.853997 -0.815965 -0.517029 47 3 0.00 1 1.258000 -0.194028 2.057109 2.149677 48 3 0.00 -1 1.258000 -0.194028 2.057109 2.149677 49 3 0.00 1 1.258000 -0.628561 -0.13332 2.956089 50 3 0.00 -1 1.258000 -0.628561 -0.13332 2.956089 51 3 0.00 1 1.258000 -1.577458 -1.762557 1.513831 52 3 0.00 -1 1.258000 -1.577458 -1.762557 1.513831 53 3 0.00 1 1.258000 -2.091927 -1.201705 -0.735075 54 3 0.00 -1 1.258000 -2.091927 -1.201705 -0.735075 55 3 0.00 1 1.258000 -0.708477 2.617913 -0.098814 56 3 0.00 -1 1.258000 -0.708477 2.617913 -0.098814 57 3 0.00 1 1.258000 -1.657479 0.988336 -1.541308 58 3 0.00 -1 1.258000 -1.657479 0.988336 -1.541308 59 3 0.00 1 1.258000 0.686443 -1.959098 2.199962 60 3 0.00 -1 1.258000 0.686443 -1.959098 2.199962 61 3 0.00 1 1.258000 1.555434 2.421476 0.587223 62 3 0.00 -1 1.258000 1.555434 2.421476 0.587223 63 3 0.00 1 1.258000 -0.342371 -0.83747 -2.297482 64 3 0.00 -1 1.258000 -0.342371 -0.83747 -2.297482 65 3 0.00 1 1.258000 2.436339 -1.59474 0.637301 66 3 0.00 -1 1.258000 2.436339 -1.59474 0.637301 67 3 0.00 1 1.258000 2.870796 0.595405 -0.169027 68 3 0.00 -1 1.258000 2.870796 0.595405 -0.169027 69 3 0.00 1 1.258000 1.921993 -1.033964 -1.611237 70 3 0.00 -1 1.258000 1.921993 -1.033964 -1.611237 71 3 0.00 1 1.543000 -2.632724 -0.646884 -3.013913 72 3 0.00 -1 1.543000 -2.632724 -0.646884 -3.013913 73 3 0.00 1 1.543000 -3.885894 -1.587759 0.832324 74 3 0.00 -1 1.543000 -3.885894 -1.587759 0.832324 75 3 0.00 1 1.543000 -2.560118 -3.428028 0.069995 76 3 0.00 -1 1.543000 -2.560118 -3.428028 0.069995 77 3 0.00 1 1.543000 -1.075077 -2.344927 3.794588 78 3 0.00 -1 1.543000 -1.075077 -2.344927 3.794588 79 3 0.00 1 1.543000 -1.964103 1.711852 3.7533 80 3 0.00 -1 1.543000 -1.964103 1.711852 3.7533 81 3 0.00 1 1.543000 0.318181 1.513571 4.444458 82 3 0.00 -1 1.543000 0.318181 1.513571 4.444458 83 3 0.00 1 1.543000 0.240412 4.286604 1.353234 84 3 0.00 -1 1.543000 0.240412 4.286604 1.353234 85 3 0.00 1 1.543000 2.024586 -3.82604 1.459412 86 3 0.00 -1 1.543000 2.024586 -3.82604 1.459412 87 3 0.00 1 1.543000 2.980948 -2.183945 2.913367 88 3 0.00 -1 1.543000 2.980948 -2.183945 2.913367 89 3 0.00 1 1.543000 4.223287 -1.241907 -0.936157 90 3 0.00 -1 1.543000 4.223287 -1.241907 -0.936157 91 3 0.00 1 1.543000 -1.242407 3.214498 -2.375463 92 3 0.00 -1 1.543000 -1.242407 3.214498 -2.375463 93 3 0.00 1 1.543000 -3.006096 2.847556 -0.800517 94 3 0.00 -1 1.543000 -3.006096 2.847556 -0.800517 95 3 0.00 1 1.543000 1.420835 -0.48298 -3.906769 96 3 0.00 -1 1.543000 1.420835 -0.48298 -3.906769 97 3 0.00 1 1.543000 0.982976 -2.690326 -3.094098 98 3 0.00 -1 1.543000 0.982976 -2.690326 -3.094098 99 3 0.00 1 1.543000 3.860872 2.251751 1.280311 100 3 0.00 -1 1.543000 3.860872 2.251751 1.280311 101 3 0.00 1 1.543000 3.342182 2.816694 -0.986155 102 3 0.00 -1 1.543000 3.342182 2.816694 -0.986155