1, 0° E(RB3LYP) = -5793.67085552 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -6.037152 0.852048 -0.294715 2 6 0 -4.886365 0.019206 1.110373 3 1 0 -4.529199 0.856933 1.707568 4 1 0 -5.570917 -0.586528 1.703680 5 6 0 -3.775104 -0.786234 0.520250 6 6 0 -3.983022 -2.137831 0.187305 7 1 0 -4.977118 -2.566573 0.290500 8 6 0 -2.926707 -2.928136 -0.262045 9 1 0 -3.096593 -3.971092 -0.514504 10 6 0 -1.648475 -2.379072 -0.382566 11 1 0 -0.805959 -2.975779 -0.719732 12 6 0 -1.428142 -1.037703 -0.041817 13 6 0 -2.498158 -0.238852 0.395333 14 1 0 -2.308154 0.796998 0.657760 15 7 0 -0.088109 -0.587731 -0.167220 16 7 0 0.103181 0.616660 0.139971 17 6 0 1.444497 1.064790 0.016694 18 6 0 2.514681 0.261984 -0.412093 19 1 0 2.323545 -0.774242 -0.672137 20 6 0 3.795143 0.803817 -0.526894 21 6 0 4.908902 -0.009491 -1.101266 22 35 0 6.006437 -0.886747 0.319420 23 1 0 4.554045 -0.829812 -1.723566 24 1 0 5.620197 0.594416 -1.663999 25 6 0 4.005360 2.155244 -0.195722 26 1 0 5.001983 2.580060 -0.290738 27 6 0 2.947204 2.951839 0.238850 28 1 0 3.118441 3.995519 0.487326 29 6 0 1.666203 2.407677 0.351029 30 1 0 0.823151 3.008632 0.679304 --------------------------------------------------------------------- 1, 30° E(RB3LYP) = -5793.66782076 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -5.943418 0.910406 -0.293047 2 6 0 -4.919848 -0.067438 1.118291 3 1 0 -4.593971 0.706136 1.812180 4 1 0 -5.660198 -0.704356 1.601722 5 6 0 -3.784164 -0.844584 0.538537 6 6 0 -3.995238 -2.146522 0.053225 7 1 0 -5.001742 -2.558166 0.046527 8 6 0 -2.924046 -2.921084 -0.390985 9 1 0 -3.097591 -3.930097 -0.754628 10 6 0 -1.627642 -2.403777 -0.362595 11 1 0 -0.776025 -2.994946 -0.686397 12 6 0 -1.412511 -1.100299 0.102229 13 6 0 -2.489788 -0.320110 0.546856 14 1 0 -2.297859 0.683581 0.913823 15 7 0 -0.066806 -0.640611 0.102342 16 7 0 0.060439 0.597487 -0.061184 17 6 0 1.406310 1.057803 -0.063364 18 6 0 2.485363 0.275482 -0.500443 19 1 0 2.300931 -0.747226 -0.815081 20 6 0 3.771717 0.817436 -0.544333 21 6 0 4.905399 0.027169 -1.110547 22 35 0 5.967923 -0.872246 0.323740 23 1 0 4.573248 -0.782033 -1.759373 24 1 0 5.627966 0.648429 -1.639036 25 6 0 3.971079 2.148492 -0.139619 26 1 0 4.970824 2.574766 -0.176880 27 6 0 2.895210 2.933147 0.274942 28 1 0 3.057800 3.966955 0.566867 29 6 0 1.607025 2.395666 0.300079 30 1 0 0.750318 2.994942 0.594279 --------------------------------------------------------------------- 1, 60° E(RB3LYP) = -5793.65822895 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -5.924582 0.936156 -0.286576 2 6 0 -5.000547 -0.162843 1.104782 3 1 0 -4.726177 0.547820 1.883335 4 1 0 -5.772054 -0.835210 1.478851 5 6 0 -3.825656 -0.892962 0.542997 6 6 0 -3.992429 -2.152167 -0.051087 7 1 0 -4.990642 -2.572606 -0.145971 8 6 0 -2.886667 -2.875634 -0.500020 9 1 0 -3.026036 -3.851982 -0.956057 10 6 0 -1.599666 -2.352064 -0.363796 11 1 0 -0.727790 -2.910928 -0.691339 12 6 0 -1.434158 -1.090059 0.215202 13 6 0 -2.537593 -0.356493 0.657284 14 1 0 -2.383164 0.622602 1.102250 15 7 0 -0.103185 -0.576768 0.353102 16 7 0 0.086442 0.497962 -0.253463 17 6 0 1.417779 1.010463 -0.126464 18 6 0 2.518470 0.270890 -0.567375 19 1 0 2.368696 -0.745657 -0.920660 20 6 0 3.796996 0.841030 -0.557205 21 6 0 4.962419 0.088032 -1.108664 22 35 0 5.971095 -0.867396 0.328583 23 1 0 4.668435 -0.693180 -1.808403 24 1 0 5.700618 0.739220 -1.575661 25 6 0 3.955213 2.157240 -0.100503 26 1 0 4.945348 2.606456 -0.090767 27 6 0 2.848223 2.903115 0.308431 28 1 0 2.978749 3.929599 0.639882 29 6 0 1.570653 2.342712 0.273637 30 1 0 0.695042 2.921371 0.553528 --------------------------------------------------------------------- 1, 90° E(RB3LYP) = -5793.65146643 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -6.043388 0.897964 -0.201028 2 6 0 -5.086953 -0.256143 1.122423 3 1 0 -4.842102 0.412733 1.946659 4 1 0 -5.833611 -0.980522 1.445979 5 6 0 -3.881012 -0.901717 0.524298 6 6 0 -3.980856 -2.151726 -0.102851 7 1 0 -4.952958 -2.628852 -0.199263 8 6 0 -2.838899 -2.791381 -0.584674 9 1 0 -2.922005 -3.764559 -1.060906 10 6 0 -1.584562 -2.188930 -0.459383 11 1 0 -0.688317 -2.683273 -0.822585 12 6 0 -1.490267 -0.935185 0.149003 13 6 0 -2.623753 -0.298247 0.653412 14 1 0 -2.523585 0.663264 1.150416 15 7 0 -0.195214 -0.346329 0.380760 16 7 0 0.211581 0.357565 -0.559804 17 6 0 1.506679 0.946061 -0.325572 18 6 0 2.654524 0.254650 -0.711319 19 1 0 2.566916 -0.750329 -1.116034 20 6 0 3.911999 0.857643 -0.578508 21 6 0 5.137949 0.148349 -1.050521 22 35 0 6.008018 -0.885074 0.423459 23 1 0 4.928600 -0.591509 -1.822109 24 1 0 5.910601 0.832759 -1.399038 25 6 0 3.997876 2.158953 -0.064586 26 1 0 4.970526 2.633865 0.036972 27 6 0 2.842126 2.851365 0.297296 28 1 0 2.915003 3.863974 0.684683 29 6 0 1.587407 2.252166 0.163262 30 1 0 0.680737 2.787499 0.429786 --------------------------------------------------------------------- 1, 120° E(RB3LYP) = -5793.65812069 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -6.235530 0.785283 -0.179036 2 6 0 -5.155245 -0.250937 1.146331 3 1 0 -4.929836 0.463652 1.936938 4 1 0 -5.836425 -1.014063 1.521376 5 6 0 -3.925636 -0.828628 0.527685 6 6 0 -3.957305 -2.097436 -0.071934 7 1 0 -4.898660 -2.637894 -0.134594 8 6 0 -2.785375 -2.681217 -0.552595 9 1 0 -2.814563 -3.676631 -0.987517 10 6 0 -1.571557 -1.993983 -0.477400 11 1 0 -0.650926 -2.437568 -0.843842 12 6 0 -1.543724 -0.715870 0.091066 13 6 0 -2.705225 -0.153159 0.627522 14 1 0 -2.645804 0.812003 1.124196 15 7 0 -0.309600 -0.028985 0.326429 16 7 0 0.365968 0.174442 -0.703363 17 6 0 1.601596 0.856437 -0.455019 18 6 0 2.788581 0.210873 -0.807060 19 1 0 2.744337 -0.777309 -1.257912 20 6 0 4.019683 0.838968 -0.587134 21 6 0 5.288265 0.178611 -1.014471 22 35 0 6.105070 -0.884212 0.469449 23 1 0 5.141831 -0.538635 -1.821043 24 1 0 6.059525 0.894797 -1.295864 25 6 0 4.042112 2.124496 -0.025317 26 1 0 4.994704 2.623609 0.134678 27 6 0 2.852076 2.769936 0.311038 28 1 0 2.878976 3.769559 0.736414 29 6 0 1.624628 2.132848 0.116512 30 1 0 0.691137 2.617163 0.385889 --------------------------------------------------------------------- 1, 150° E(RB3LYP) = -5793.66779096 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -6.386013 0.736372 -0.227414 2 6 0 -5.252002 -0.187494 1.135184 3 1 0 -5.042983 0.575679 1.883664 4 1 0 -5.901289 -0.951596 1.561313 5 6 0 -4.010349 -0.757284 0.533340 6 6 0 -4.004926 -2.056404 0.004268 7 1 0 -4.930070 -2.627194 -0.025486 8 6 0 -2.815968 -2.633086 -0.450487 9 1 0 -2.821398 -3.651212 -0.830673 10 6 0 -1.621516 -1.915826 -0.409129 11 1 0 -0.688356 -2.353674 -0.747264 12 6 0 -1.623307 -0.607641 0.100411 13 6 0 -2.808022 -0.044925 0.589072 14 1 0 -2.770544 0.950838 1.023393 15 7 0 -0.445969 0.171134 0.274345 16 7 0 0.475000 -0.081051 -0.539759 17 6 0 1.653696 0.692840 -0.354962 18 6 0 2.856942 0.081599 -0.724127 19 1 0 2.827151 -0.925441 -1.132199 20 6 0 4.071460 0.760765 -0.580340 21 6 0 5.344815 0.137730 -1.047714 22 35 0 6.304090 -0.794702 0.437880 23 1 0 5.186520 -0.632570 -1.801286 24 1 0 6.059839 0.871484 -1.418470 25 6 0 4.061943 2.069524 -0.076079 26 1 0 4.998574 2.613237 0.022196 27 6 0 2.858436 2.687064 0.274698 28 1 0 2.864356 3.708538 0.645791 29 6 0 1.651061 2.001097 0.153548 30 1 0 0.708696 2.465128 0.424503 --------------------------------------------------------------------- 1, 180° E(RB3LYP) = -5793.67085545 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -6.037224 0.851957 -0.294716 2 6 0 -4.886323 0.019268 1.110390 3 1 0 -4.529143 0.857056 1.707489 4 1 0 -5.570818 -0.586450 1.703778 5 6 0 -3.775070 -0.786174 0.520261 6 6 0 -3.982997 -2.137766 0.187299 7 1 0 -4.977095 -2.566506 0.290496 8 6 0 -2.926687 -2.928069 -0.262064 9 1 0 -3.096581 -3.971021 -0.514538 10 6 0 -1.648450 -2.379012 -0.382574 11 1 0 -0.805934 -2.975721 -0.719738 12 6 0 -1.428111 -1.037647 -0.041814 13 6 0 -2.498122 -0.238797 0.395346 14 1 0 -2.308115 0.797051 0.657778 15 7 0 -0.088077 -0.587680 -0.167214 16 7 0 0.103212 0.616709 0.139988 17 6 0 1.444531 1.064833 0.016720 18 6 0 2.514713 0.262021 -0.412071 19 1 0 2.323573 -0.774206 -0.672108 20 6 0 3.795179 0.803847 -0.526873 21 6 0 4.908932 -0.009446 -1.101267 22 35 0 6.006404 -0.886822 0.319415 23 1 0 4.554080 -0.829715 -1.723637 24 1 0 5.620266 0.594485 -1.663923 25 6 0 4.005406 2.155267 -0.195678 26 1 0 5.002043 2.580060 -0.290662 27 6 0 2.947237 2.951893 0.238806 28 1 0 3.118461 3.995590 0.487218 29 6 0 1.666239 2.407737 0.350984 30 1 0 0.823174 3.008724 0.679173 --------------------------------------------------------------------- 2, 0° E(RB3LYP) = -5793.67103066 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 7.095220 0.202485 0.505679 2 6 0 5.942658 -0.231938 -1.071744 3 1 0 6.179482 0.536330 -1.806880 4 1 0 6.306754 -1.197654 -1.420326 5 6 0 4.496747 -0.257237 -0.707534 6 6 0 3.880680 -1.456554 -0.324957 7 1 0 4.477099 -2.360100 -0.223682 8 6 0 2.507972 -1.502911 -0.095337 9 1 0 2.017537 -2.428421 0.191880 10 6 0 1.728881 -0.344670 -0.232641 11 6 0 2.340254 0.866962 -0.606425 12 1 0 1.731560 1.758048 -0.712439 13 6 0 3.709325 0.902141 -0.834872 14 1 0 4.181327 1.836629 -1.130407 15 7 0 0.347663 -0.504413 0.039482 16 7 0 -0.348192 0.537505 -0.084883 17 6 0 -1.727470 0.375393 0.194996 18 6 0 -2.330568 -0.834892 0.586648 19 1 0 -1.716644 -1.721601 0.699292 20 6 0 -3.696712 -0.872709 0.829841 21 1 0 -4.161774 -1.804931 1.142976 22 6 0 -4.490722 0.281373 0.693733 23 6 0 -5.931582 0.255069 1.077360 24 1 0 -6.301090 1.229032 1.395890 25 1 0 -6.150083 -0.488661 1.842887 26 35 0 -7.102012 -0.246183 -0.466915 27 6 0 -3.884265 1.477420 0.286847 28 1 0 -4.485848 2.376559 0.177227 29 6 0 -2.513108 1.527673 0.047405 30 1 0 -2.029441 2.451833 -0.255272 --------------------------------------------------------------------- 2, 30° E(RB3LYP) = -5793.66762508 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -7.163589 0.131279 -0.385665 2 6 0 -5.887136 -0.101032 1.137916 3 1 0 -6.082391 0.748365 1.791625 4 1 0 -6.207170 -1.020836 1.625892 5 6 0 -4.470529 -0.156667 0.674660 6 6 0 -3.859596 -1.387662 0.395368 7 1 0 -4.441012 -2.304223 0.461076 8 6 0 -2.513318 -1.447464 0.044493 9 1 0 -2.032792 -2.396153 -0.176239 10 6 0 -1.753523 -0.271335 -0.016510 11 6 0 -2.354798 0.968545 0.256550 12 1 0 -1.757497 1.872509 0.203694 13 6 0 -3.704104 1.017968 0.586731 14 1 0 -4.172643 1.977935 0.791852 15 7 0 -0.382526 -0.419668 -0.356522 16 7 0 0.375012 0.449594 0.142159 17 6 0 1.748591 0.299705 -0.186618 18 6 0 2.353589 -0.941536 -0.445157 19 1 0 1.744199 -1.838971 -0.451261 20 6 0 3.721007 -1.000451 -0.689154 21 1 0 4.190017 -1.961013 -0.890504 22 6 0 4.506629 0.164570 -0.689078 23 6 0 5.947729 0.104076 -1.068473 24 1 0 6.301781 1.028000 -1.524208 25 1 0 6.176300 -0.737459 -1.721381 26 35 0 7.129668 -0.157354 0.524994 27 6 0 3.896116 1.394115 -0.401244 28 1 0 4.494682 2.301818 -0.387060 29 6 0 2.531614 1.461547 -0.133487 30 1 0 2.052731 2.406885 0.104554 --------------------------------------------------------------------- 2, 60° E(RB3LYP) = -5793.65813240 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -7.189009 0.051705 -0.334405 2 6 0 -5.861330 -0.030008 1.162502 3 1 0 -6.068982 0.855747 1.761961 4 1 0 -6.135299 -0.923923 1.721723 5 6 0 -4.458883 -0.071657 0.657809 6 6 0 -3.817607 -1.299640 0.435792 7 1 0 -4.362542 -2.227212 0.594738 8 6 0 -2.488147 -1.346719 0.023487 9 1 0 -1.992372 -2.296873 -0.153269 10 6 0 -1.779988 -0.153652 -0.155444 11 6 0 -2.400122 1.080368 0.070413 12 1 0 -1.833675 1.997180 -0.060373 13 6 0 -3.737289 1.114238 0.459265 14 1 0 -4.222482 2.072732 0.628740 15 7 0 -0.409282 -0.233621 -0.559822 16 7 0 0.385466 0.285838 0.251699 17 6 0 1.759044 0.201808 -0.138702 18 6 0 2.383571 -1.034517 -0.340478 19 1 0 1.794513 -1.945450 -0.297909 20 6 0 3.751768 -1.078043 -0.600498 21 1 0 4.236227 -2.038177 -0.762638 22 6 0 4.508351 0.100143 -0.672397 23 6 0 5.947091 0.054687 -1.062582 24 1 0 6.276668 0.965647 -1.560812 25 1 0 6.189230 -0.808878 -1.681014 26 35 0 7.150879 -0.111081 0.528405 27 6 0 3.872139 1.328489 -0.434875 28 1 0 4.449463 2.249195 -0.474446 29 6 0 2.512537 1.381799 -0.140719 30 1 0 2.023687 2.328893 0.068712 --------------------------------------------------------------------- 2, 90° E(RB3LYP) = -5793.65159360 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 7.189756 -0.030469 0.445097 2 6 0 5.926858 0.028793 -1.108934 3 1 0 6.197695 0.936682 -1.646773 4 1 0 6.188022 -0.843495 -1.707076 5 6 0 4.503106 0.021574 -0.665888 6 6 0 3.801794 -1.185391 -0.537583 7 1 0 4.315767 -2.127471 -0.713829 8 6 0 2.449280 -1.196383 -0.200213 9 1 0 1.908585 -2.133584 -0.106078 10 6 0 1.785465 0.014954 0.009047 11 6 0 2.470913 1.228481 -0.090401 12 1 0 1.946985 2.162496 0.090662 13 6 0 3.821391 1.224713 -0.434044 14 1 0 4.350678 2.169913 -0.529775 15 7 0 0.412586 0.013636 0.442965 16 7 0 -0.410551 0.012685 -0.488947 17 6 0 -1.782433 0.013708 -0.050747 18 6 0 -2.444836 -1.197633 0.162296 19 1 0 -1.905461 -2.134926 0.061735 20 6 0 -3.793719 -1.186478 0.513968 21 1 0 -4.306023 -2.128513 0.695243 22 6 0 -4.492509 0.020715 0.653272 23 6 0 -5.908197 0.028384 1.121213 24 1 0 -6.168398 0.935914 1.664892 25 1 0 -6.158321 -0.843993 1.723929 26 35 0 -7.202467 -0.029750 -0.406658 27 6 0 -3.813185 1.223786 0.414119 28 1 0 -4.340733 2.169131 0.517767 29 6 0 -2.466379 1.227421 0.056182 30 1 0 -1.943480 2.161407 -0.127923 --------------------------------------------------------------------- 2, 120° E(RB3LYP) = -5793.65813291 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 7.149023 -0.138561 0.532091 2 6 0 5.951780 0.072676 -1.058379 3 1 0 6.288347 0.993155 -1.533801 4 1 0 6.190172 -0.777540 -1.696484 5 6 0 4.512356 0.117620 -0.670533 6 6 0 3.753613 -1.059936 -0.609800 7 1 0 4.237317 -2.019580 -0.777024 8 6 0 2.385582 -1.016509 -0.349958 9 1 0 1.795642 -1.927094 -0.312437 10 6 0 1.761512 0.219474 -0.143546 11 6 0 2.516438 1.398413 -0.136586 12 1 0 2.028125 2.345045 0.076159 13 6 0 3.877109 1.345068 -0.426720 14 1 0 4.455619 2.265345 -0.458422 15 7 0 0.387775 0.301870 0.246834 16 7 0 -0.407299 -0.214255 -0.566658 17 6 0 -1.778128 -0.136022 -0.161759 18 6 0 -2.485668 -1.330474 0.012140 19 1 0 -1.988936 -2.279421 -0.168383 20 6 0 -3.814846 -1.286123 0.424831 21 1 0 -4.359252 -2.214552 0.580529 22 6 0 -4.457534 -0.059290 0.650368 23 6 0 -5.857356 -0.020648 1.162577 24 1 0 -6.067861 0.872921 1.749197 25 1 0 -6.120677 -0.907834 1.737480 26 35 0 -7.195570 0.027852 -0.326437 27 6 0 -3.737559 1.127766 0.454206 28 1 0 -4.223750 2.085399 0.625721 29 6 0 -2.399738 1.096530 0.066440 30 1 0 -1.834303 2.014393 -0.061338 --------------------------------------------------------------------- 2, 150° E(RB3LYP) = -5793.66762103 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 7.125856 -0.203131 0.518707 2 6 0 5.949769 0.134987 -1.064638 3 1 0 6.315474 1.071852 -1.483125 4 1 0 6.169912 -0.682528 -1.750266 5 6 0 4.508759 0.195168 -0.684990 6 6 0 3.720415 -0.968132 -0.699059 7 1 0 4.187750 -1.927358 -0.910407 8 6 0 2.353762 -0.909301 -0.452453 9 1 0 1.742754 -1.805524 -0.466890 10 6 0 1.750683 0.330655 -0.182518 11 6 0 2.535858 1.490183 -0.117129 12 1 0 2.058904 2.433966 0.130785 13 6 0 3.900896 1.422559 -0.383627 14 1 0 4.501279 2.328829 -0.358893 15 7 0 0.377622 0.477995 0.150744 16 7 0 -0.380081 -0.387675 -0.353896 17 6 0 -1.751085 -0.244649 -0.012024 18 6 0 -2.508013 -1.423270 0.039374 19 1 0 -2.024719 -2.369019 -0.187776 20 6 0 -3.854281 -1.369764 0.390374 21 1 0 -4.433224 -2.288309 0.449838 22 6 0 -4.469424 -0.142072 0.675637 23 6 0 -5.886729 -0.094074 1.137538 24 1 0 -6.092621 0.763859 1.776589 25 1 0 -6.196074 -1.009098 1.641296 26 35 0 -7.165760 0.096377 -0.389848 27 6 0 -3.706877 1.035384 0.594096 28 1 0 -4.178685 1.992866 0.803302 29 6 0 -2.356292 0.991796 0.267232 30 1 0 -1.761553 1.897815 0.220649 --------------------------------------------------------------------- 2, 180° E(RB3LYP) = -5793.67102602 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -7.097791 0.196653 0.506888 2 6 0 -5.942903 -0.205888 -1.076624 3 1 0 -6.307266 -1.163712 -1.446215 4 1 0 -6.177110 0.577880 -1.795985 5 6 0 -4.497483 -0.240781 -0.710717 6 6 0 -3.704567 0.915505 -0.830849 7 1 0 -4.171692 1.853679 -1.122411 8 6 0 -2.335642 0.872526 -0.602620 9 1 0 -1.722530 1.761070 -0.704698 10 6 0 -1.730491 -0.343692 -0.234235 11 6 0 -2.515009 -1.499190 -0.104380 12 1 0 -2.028924 -2.428714 0.177206 13 6 0 -3.887292 -1.445232 -0.334823 14 1 0 -4.487974 -2.346585 -0.239480 15 7 0 -0.349771 -0.511731 0.035010 16 7 0 0.348512 0.530090 -0.075746 17 6 0 1.728403 0.361789 0.198137 18 6 0 2.513189 1.517908 0.076926 19 1 0 2.028857 2.447868 -0.206285 20 6 0 3.884014 1.463762 0.316761 21 1 0 4.485037 2.365445 0.226758 22 6 0 4.491249 0.259654 0.698256 23 6 0 5.931708 0.226395 1.083240 24 1 0 6.150996 -0.538359 1.827497 25 1 0 6.297594 1.191775 1.430853 26 35 0 7.105681 -0.226773 -0.472274 27 6 0 3.697616 -0.897008 0.811481 28 1 0 4.162744 -1.835023 1.106716 29 6 0 2.331384 -0.855019 0.568709 30 1 0 1.717871 -1.744007 0.664127 --------------------------------------------------------------------- 2, 210° E(RB3LYP) = -5793.66823648 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -7.042446 0.262647 0.451484 2 6 0 -5.902568 -0.381049 -1.061801 3 1 0 -6.268666 -1.385021 -1.273155 4 1 0 -6.147212 0.280871 -1.891796 5 6 0 -4.452937 -0.358071 -0.711313 6 6 0 -3.668662 0.772638 -0.996712 7 1 0 -4.139841 1.656121 -1.421631 8 6 0 -2.297275 0.767781 -0.769333 9 1 0 -1.687493 1.634388 -1.001766 10 6 0 -1.686760 -0.380334 -0.237309 11 6 0 -2.454455 -1.524293 0.021958 12 1 0 -1.958787 -2.416539 0.393254 13 6 0 -3.830275 -1.501481 -0.189676 14 1 0 -4.424170 -2.386900 0.024410 15 7 0 -0.286707 -0.501878 -0.033664 16 7 0 0.302168 0.580309 0.212650 17 6 0 1.703049 0.457363 0.407836 18 6 0 2.482972 1.564160 0.045519 19 1 0 1.990397 2.449159 -0.346630 20 6 0 3.867037 1.515638 0.188609 21 1 0 4.469754 2.373559 -0.099821 22 6 0 4.489653 0.379512 0.725901 23 6 0 5.957066 0.375965 0.993055 24 1 0 6.233579 -0.272968 1.823282 25 1 0 6.358593 1.374746 1.160032 26 35 0 6.993344 -0.330247 -0.566396 27 6 0 3.696469 -0.720976 1.092735 28 1 0 4.170184 -1.602321 1.519266 29 6 0 2.315596 -0.691798 0.934390 30 1 0 1.700546 -1.538428 1.220400 --------------------------------------------------------------------- 2, 240° E(RB3LYP) = -5793.65878989 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -7.000000 0.278548 0.447958 2 6 0 -5.889424 -0.501679 -1.022922 3 1 0 -6.245941 -1.526358 -1.121334 4 1 0 -6.167847 0.068080 -1.908669 5 6 0 -4.431150 -0.423221 -0.719838 6 6 0 -3.672745 0.676139 -1.146862 7 1 0 -4.163897 1.502192 -1.656000 8 6 0 -2.294472 0.715123 -0.946721 9 1 0 -1.704988 1.561215 -1.286260 10 6 0 -1.661250 -0.351648 -0.298531 11 6 0 -2.396986 -1.475916 0.094629 12 1 0 -1.883735 -2.320659 0.544959 13 6 0 -3.777198 -1.491400 -0.086171 14 1 0 -4.351196 -2.355568 0.239835 15 7 0 -0.236907 -0.410779 -0.183482 16 7 0 0.263899 0.553570 0.432000 17 6 0 1.690452 0.496935 0.532952 18 6 0 2.433582 1.542775 -0.024716 19 1 0 1.919786 2.363657 -0.516612 20 6 0 3.823378 1.516468 0.058897 21 1 0 4.402171 2.324705 -0.381978 22 6 0 4.484769 0.472043 0.722879 23 6 0 5.964316 0.509839 0.907261 24 1 0 6.291916 -0.011111 1.806116 25 1 0 6.364513 1.523079 0.906586 26 35 0 6.925878 -0.411954 -0.587169 27 6 0 3.723145 -0.568246 1.274326 28 1 0 4.223278 -1.385549 1.788865 29 6 0 2.333334 -0.567247 1.174672 30 1 0 1.742767 -1.373804 1.598136 --------------------------------------------------------------------- 2, 270° E(RB3LYP) = -5793.65218140 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 6.974748 -0.038102 -0.614115 2 6 0 5.936177 0.025842 1.097080 3 1 0 6.275269 -0.846214 1.655090 4 1 0 6.280679 0.932741 1.592686 5 6 0 4.464579 0.021149 0.856559 6 6 0 3.757330 1.225324 0.733568 7 1 0 4.296501 2.169677 0.749236 8 6 0 2.369356 1.231744 0.604970 9 1 0 1.823901 2.167597 0.526235 10 6 0 1.677717 0.018050 0.579159 11 6 0 2.361830 -1.193421 0.707609 12 1 0 1.810072 -2.128942 0.710635 13 6 0 3.749915 -1.184949 0.832454 14 1 0 4.283386 -2.128078 0.925339 15 7 0 0.238505 0.016505 0.551976 16 7 0 -0.247021 0.027890 -0.592673 17 6 0 -1.686502 0.029353 -0.616072 18 6 0 -2.378535 1.243058 -0.615717 19 1 0 -1.832711 2.177697 -0.525924 20 6 0 -3.767666 1.238088 -0.731006 21 1 0 -4.307365 2.182257 -0.724959 22 6 0 -4.475801 0.035712 -0.865978 23 6 0 -5.951079 0.043574 -1.082531 24 1 0 -6.300119 -0.818935 -1.649185 25 1 0 -6.304290 0.958745 -1.556291 26 35 0 -6.957808 -0.049064 0.646513 27 6 0 -3.760361 -1.170130 -0.871877 28 1 0 -4.294428 -2.111782 -0.975638 29 6 0 -2.371141 -1.179999 -0.760330 30 1 0 -1.819097 -2.115066 -0.783629 --------------------------------------------------------------------- 2, 300° E(RB3LYP) = -5793.65879097 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 6.927940 -0.422189 -0.582863 2 6 0 5.965799 0.500879 0.910348 3 1 0 6.289384 -0.022294 1.809382 4 1 0 6.369629 1.512659 0.911901 5 6 0 4.486537 0.468498 0.722803 6 6 0 3.828556 1.521500 0.069183 7 1 0 4.409823 2.332433 -0.363409 8 6 0 2.438750 1.553387 -0.013826 9 1 0 1.927698 2.381849 -0.495795 10 6 0 1.692368 0.503496 0.531510 11 6 0 2.331833 -0.568767 1.163379 12 1 0 1.738705 -1.378687 1.576705 13 6 0 3.721332 -0.574012 1.265220 14 1 0 4.218679 -1.397165 1.773096 15 7 0 0.266185 0.564036 0.430148 16 7 0 -0.236500 -0.392398 -0.196165 17 6 0 -1.661118 -0.330913 -0.308651 18 6 0 -2.294951 0.743554 -0.942967 19 1 0 -1.706132 1.594540 -1.271269 20 6 0 -3.673800 0.707574 -1.140822 21 1 0 -4.165588 1.540677 -1.637723 22 6 0 -4.431540 -0.397534 -0.728118 23 6 0 -5.889003 -0.474035 -1.035529 24 1 0 -6.239476 -1.496678 -1.170433 25 1 0 -6.169890 0.125262 -1.900736 26 35 0 -7.005070 0.249395 0.460265 27 6 0 -3.776416 -1.474933 -0.111210 28 1 0 -4.350076 -2.343605 0.203218 29 6 0 -2.396448 -1.460609 0.070265 30 1 0 -1.882403 -2.311172 0.508563 --------------------------------------------------------------------- 2, 330° E(RB3LYP) = -5793.66823664 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000003471 -0.000055973 -0.000002151 2 6 0.000019668 0.000168284 0.000007848 3 1 -0.000002081 -0.000112949 0.000011144 4 1 -0.000003853 -0.000002313 -0.000010640 5 6 -0.000023160 0.000009677 -0.000015018 6 6 0.000016229 0.000003906 -0.000020667 7 1 -0.000002581 -0.000000530 0.000002730 8 6 0.000727980 0.001054569 0.002677680 9 1 -0.000001812 0.000000918 -0.000005722 10 6 -0.000333906 -0.001518983 -0.002883380 11 6 0.000024686 0.000013278 -0.000030153 12 1 -0.000000224 0.000000261 0.000005067 13 6 -0.000003693 -0.000023493 0.000043523 14 1 -0.000001092 -0.000000331 -0.000006001 15 7 -0.003952322 0.000319005 -0.004289619 16 7 0.004415603 0.000619090 0.006422621 17 6 -0.001459729 -0.001354162 -0.004082353 18 6 0.000585689 0.000876417 0.002172178 19 1 0.000000412 0.000002273 0.000004858 20 6 -0.000004251 -0.000012317 -0.000015323 21 1 0.000000258 0.000001340 0.000002545 22 6 -0.000001367 0.000005658 0.000011760 23 6 0.000002474 -0.000005171 -0.000007607 24 1 -0.000004844 -0.000001053 -0.000009366 25 1 -0.000001605 0.000005301 0.000011806 26 35 0.000000353 0.000000356 -0.000001224 27 6 0.000009681 0.000005386 0.000001202 28 1 -0.000000182 0.000001175 0.000001367 29 6 -0.000002367 0.000001184 0.000008425 30 1 -0.000000492 -0.000000802 -0.000005531 -------------------------------------------------------------------