58 scf done: -957.376442 Ta 1.352812 0.316494 -0.294050 Ta -1.352814 -0.316505 -0.294045 Cl 1.895811 0.396526 -2.589646 Cl -1.895806 -0.396593 -2.589641 Cl 1.577557 2.610563 0.292690 Cl -1.577576 -2.610559 0.292750 C 2.346245 -1.819675 0.296226 C -2.346231 1.819679 0.296168 C 1.914547 -1.182828 1.514556 C -1.914538 1.182865 1.514515 C 2.725451 -0.017464 1.689761 C -2.725457 0.017516 1.689756 C 3.652530 0.060986 0.600558 C -3.652536 -0.060959 0.600555 C 3.432321 -1.062360 -0.241827 C -3.432318 1.062361 -0.241862 C 1.900501 -3.156762 -0.219614 C -1.900467 3.156746 -0.219709 H 0.896896 -3.403560 0.121547 H -0.896858 3.403537 0.121447 H 2.589685 -3.935633 0.129494 H -2.589640 3.935637 0.129375 H 1.892336 -3.178121 -1.311712 H -1.892299 3.178074 -1.311808 C 1.045974 -1.793072 2.576319 C -1.045953 1.793132 2.576255 H 0.566941 -1.024810 3.186467 H -0.566931 1.024884 3.186429 H 1.661614 -2.408184 3.245732 H -1.661582 2.408280 3.245647 H 0.265777 -2.421882 2.151691 H -0.265746 2.421914 2.151602 C 2.713154 0.885524 2.888139 C -2.713176 -0.885438 2.888160 H 3.031371 1.896129 2.628901 H -3.031404 -1.896046 2.628948 H 3.395087 0.494840 3.653279 H -3.395107 -0.494725 3.653286 H 1.718290 0.955185 3.331247 H -1.718315 -0.955100 3.331274 C 4.701273 1.116862 0.414555 C -4.701290 -1.116832 0.414601 H 4.971396 1.224565 -0.638147 H -4.971535 -1.224470 -0.638077 H 5.608662 0.858037 0.973291 H -5.608618 -0.858049 0.973459 H 4.347939 2.087850 0.767185 H -4.347909 -2.087839 0.767132 C 4.243044 -1.438384 -1.444096 C -4.243034 1.438358 -1.444145 H 3.641320 -1.979038 -2.176255 H -3.641303 1.978991 -2.176314 H 5.077509 -2.081842 -1.139770 H -5.077498 2.081827 -1.139840 H 4.649960 -0.558288 -1.944210 H -4.649950 0.558252 -1.944240 H -0.253051 1.013338 -0.911972 H 0.253050 -1.013374 -0.911943 52 scf done: -810.350391 Ta -1.360036 0.339504 -0.022149 Ta 1.360064 0.339200 0.022748 Cl 2.173096 2.544028 -0.084170 Cl -2.172834 2.544214 0.087445 Cl 1.883349 -0.359607 2.231968 Cl -1.883467 -0.355682 -2.232575 Si 5.040200 -0.772303 0.034204 Si -5.040213 -0.772232 -0.035350 C 3.353937 -0.845402 -0.825118 C -2.304743 -1.792588 0.573082 H -2.340144 -2.563666 -0.185007 C 2.304710 -1.791949 -0.575792 C -1.571534 -0.422817 2.255903 C -2.877213 -0.014784 1.878541 H -3.397345 0.842331 2.284570 C 1.571451 -0.419549 -2.256456 H 0.940376 0.033880 -3.008308 C -1.211196 -1.547492 1.447475 H -0.305873 -2.126878 1.542428 C 2.877198 -0.012244 -1.878634 H 3.397358 0.845480 -2.283322 C 1.211051 -1.545394 -1.449657 H 0.305750 -2.124667 -1.545529 C -3.353918 -0.846307 0.823745 C 6.336112 -1.011145 -1.310465 H 6.281615 -0.212058 -2.057585 H 7.345428 -0.998058 -0.884829 C -6.336044 -1.015173 1.308689 H -6.282004 -0.218325 2.058217 H -7.345340 -1.001371 0.883016 H -6.201431 -1.970842 1.825643 C -5.267247 0.887689 -0.875892 H -4.549350 1.002878 -1.692691 H -6.278649 0.978006 -1.287085 H -5.104202 1.715637 -0.179864 C -5.083332 -2.176191 -1.280808 H -4.944660 -3.149928 -0.798725 H -4.294540 -2.045102 -2.028090 C 5.266493 0.885843 0.878474 H 6.277407 0.974979 1.291164 H 5.104612 1.715307 0.183990 H 4.547627 0.999484 1.694618 H 0.042451 1.112046 -0.999895 H -0.042379 1.110778 1.001600 C 5.083745 -2.178650 1.276888 H 2.340081 -2.564138 0.181165 H -0.940422 0.029405 3.008456 H 6.201963 -1.965302 -1.830302 H -6.043748 -2.200606 -1.806368 H 4.942178 -3.151318 0.793519 H 4.296822 -2.047370 2.026108 H 6.045269 -2.205711 1.800253 52 scf done: -878.738358 Ta -1.332229 0.276201 -0.294621 Ta 1.332144 0.243298 0.321817 Cl -2.063783 2.518041 -0.272851 Cl 2.063107 2.475004 0.538154 Cl -1.475572 -0.330362 -2.590121 Cl 1.475987 -0.603790 2.539826 C -2.308984 -0.342655 1.811653 C 2.310832 -0.147441 -1.837317 C -1.634854 -1.489132 1.269495 C 1.635381 -1.344844 -1.421702 C -2.340296 -1.911124 0.107658 C 2.339125 -1.889186 -0.310811 C -3.458001 -1.034120 -0.072480 C 3.457343 -1.037298 -0.036884 C -3.447528 -0.082597 0.985484 C 3.448591 0.022098 -0.986838 C -1.980651 0.364533 3.095372 C 1.983799 0.693293 -3.038199 H -0.945417 0.181853 3.383006 H 0.948398 0.543649 -3.343925 H -2.635442 0.004574 3.897895 H 2.638417 0.420486 -3.874509 H -2.121487 1.444034 3.001253 H 2.125891 1.756386 -2.829235 C -2.026573 -3.118283 -0.725724 C 2.023109 -3.177639 0.389507 H -2.206641 -2.932611 -1.786447 H 2.214589 -3.109266 1.462163 H -2.653736 -3.961850 -0.414505 H 2.640305 -3.986942 -0.017816 H -0.982459 -3.415408 -0.606112 H 0.975333 -3.452850 0.250050 C -4.484169 -1.143271 -1.159586 C 4.482576 -1.262785 1.033077 H -4.973782 -0.184370 -1.342791 H 4.970847 -0.328951 1.319980 H -5.256861 -1.870022 -0.881520 H 5.256385 -1.954135 0.678414 H -4.029555 -1.470385 -2.097046 H 4.027647 -1.690276 1.929029 C -4.481078 0.973177 1.232032 C 4.483000 1.097478 -1.117953 H -4.060351 1.814896 1.783781 H 4.062433 1.994966 -1.573556 H -5.309083 0.555150 1.816975 H 5.309640 0.745176 -1.746471 H -4.884167 1.365743 0.296473 H 4.888083 1.384779 -0.145719 H 0.237824 1.041413 -0.933320 H -0.237695 0.936550 1.038034 H 0.790705 -1.791570 -1.923175 H -0.788870 -1.986828 1.717943 24 scf done: -572.760354 N -3.342292 1.072529 0.552100 N -2.101402 0.951562 0.468878 C -1.320833 1.518066 -0.594462 C -0.312837 0.709115 -1.133777 C -1.423986 2.863070 -0.979646 C 0.543053 1.222273 -2.106691 H -0.222378 -0.315690 -0.787116 C -0.539926 3.377318 -1.925415 H -2.186788 3.493329 -0.535990 C 0.434253 2.557904 -2.503147 H 1.307546 0.585123 -2.541657 H -0.615352 4.421041 -2.216465 H 1.114239 2.962526 -3.246821 C -4.155253 1.624924 -0.494276 C -4.078471 1.190259 -1.825944 C -5.165109 2.512732 -0.103114 C -4.991146 1.673507 -2.760740 H -3.313459 0.478951 -2.116938 C -6.050367 3.019406 -1.052974 H -5.234143 2.799892 0.941572 C -5.968156 2.599441 -2.383240 H -4.936165 1.329720 -3.789599 H -6.816585 3.727512 -0.751154 H -6.670608 2.979364 -3.119017 82 scf done: -1530.152627 Ta 0.309207 -0.940410 -0.081239 Ta -2.080905 0.495056 -0.379832 Cl 1.127760 -0.504243 -2.420352 Cl -1.620013 1.807662 -2.285107 Cl 0.881343 -0.274804 2.256586 Cl -3.707181 -0.935675 -1.360377 C -0.283047 -3.110254 -0.961332 C -1.931949 2.043769 1.538563 C -0.926581 -3.036606 0.326743 C -2.680558 0.892942 1.952338 C 0.096868 -3.028341 1.307719 C -3.894549 0.880816 1.190960 C 1.368918 -3.106649 0.652247 C -3.888203 2.004934 0.303694 C 1.131382 -3.212320 -0.742509 C -2.682161 2.725369 0.532821 C -0.961871 -3.292821 -2.287641 C -0.689236 2.610641 2.164395 H -1.969769 -2.876291 -2.275950 H -0.373959 2.026382 3.026177 H -1.026640 -4.359274 -2.537742 H -0.889076 3.639040 2.487929 H -0.404748 -2.784197 -3.077131 H 0.141939 2.625297 1.455714 C -2.372743 -3.296574 0.638697 C -2.425964 0.036386 3.157606 H -2.755759 -2.604279 1.391655 H -2.876368 -0.952534 3.042853 H -2.477242 -4.314246 1.037768 H -2.880953 0.499787 4.043095 H -3.001212 -3.207182 -0.243715 H -1.361160 -0.094953 3.338966 C -0.142028 -3.152260 2.780815 C -5.041511 -0.061136 1.415147 H 0.729386 -2.848771 3.360242 H -5.702107 -0.099067 0.548768 H -0.370284 -4.200077 3.017832 H -5.625577 0.269359 2.282802 H -0.987330 -2.541656 3.102102 H -4.697875 -1.079967 1.607958 C 2.687120 -3.184868 1.364478 C -4.959368 2.364201 -0.683622 H 3.525677 -3.022472 0.686373 H -4.531269 2.875317 -1.548906 H 2.811464 -4.169109 1.832033 H -5.707391 3.023927 -0.228049 H 2.743787 -2.427696 2.150643 H -5.466984 1.469506 -1.050359 C 2.143659 -3.539644 -1.797054 C -2.278889 4.031571 -0.081751 H 1.954274 -2.984475 -2.716823 H -1.199001 4.073738 -0.239523 H 2.092082 -4.611651 -2.024916 H -2.562747 4.856586 0.583854 H 3.158587 -3.315920 -1.464787 H -2.759429 4.186372 -1.048133 H -0.296277 0.806061 -0.117121 H -1.076837 -0.775570 -1.237542 N 2.219377 0.508807 -0.062549 C 3.551356 -0.057387 0.081440 N 2.024696 1.740426 -0.058861 C 4.177827 0.076129 1.324691 C 4.143573 -0.786948 -0.950353 C 3.099989 2.670437 -0.128560 C 5.416886 -0.528357 1.530249 H 3.679813 0.625390 2.114215 C 5.391229 -1.373782 -0.733751 H 3.625723 -0.880114 -1.896159 C 3.090025 3.717486 0.801294 C 4.042957 2.644566 -1.165518 C 6.028301 -1.251354 0.503371 H 5.902195 -0.434493 2.496970 H 5.863003 -1.930192 -1.538276 C 4.075083 4.700359 0.737421 H 2.325357 3.735071 1.571087 C 4.999034 3.654981 -1.240168 H 4.001609 1.858708 -1.910127 H 6.995504 -1.716984 0.666668 C 5.029151 4.673364 -0.283711 H 4.087036 5.497876 1.474203 H 5.723533 3.645306 -2.048857 H 5.783814 5.451753 -0.342837 82 scf done: -1530.140612 Ta 0.522124 -0.920622 0.037316 Ta -2.218509 0.125436 -0.299761 Cl 1.023083 -0.017248 -2.268992 Cl -2.216118 0.545607 -2.596332 Cl 0.360400 -0.455594 2.508078 Cl -3.602549 -1.782576 -0.171900 C 0.295782 -3.080121 -0.918320 C -2.119498 2.069655 1.211141 C -0.032880 -3.227122 0.481461 C -3.062954 1.146443 1.754097 C 1.176084 -3.076117 1.215787 C -4.185488 1.092870 0.860906 C 2.241500 -2.832994 0.305709 C -3.911155 1.934762 -0.253488 C 1.709816 -2.870224 -1.014256 C -2.619215 2.517462 -0.054899 C -0.607933 -3.325757 -2.094235 C -0.950931 2.664572 1.932029 H -1.657419 -3.250811 -1.805706 H -0.361841 1.907663 2.446679 H -0.428200 -4.325373 -2.509420 H -1.332436 3.383623 2.668832 H -0.427477 -2.586455 -2.878608 H -0.292854 3.196157 1.246942 C -1.300431 -3.756515 1.086902 C -2.985164 0.486594 3.099539 H -1.688074 -3.089685 1.860482 H -3.519294 -0.467096 3.102550 H -1.100466 -4.732575 1.546785 H -3.442219 1.128685 3.863379 H -2.078599 -3.885895 0.338797 H -1.949712 0.292258 3.379410 C 1.349496 -3.347408 2.676762 C -5.479060 0.385079 1.124420 H 2.091399 -2.684837 3.125698 H -5.945011 0.040558 0.199238 H 1.687240 -4.384464 2.808192 H -6.174779 1.066907 1.628439 H 0.414983 -3.214101 3.221235 H -5.334257 -0.488374 1.761653 C 3.684424 -2.821027 0.716582 C -4.841932 2.214371 -1.395297 H 4.345494 -2.500091 -0.086720 H -4.290021 2.416347 -2.314481 H 3.980990 -3.833773 1.016956 H -5.465117 3.087714 -1.168027 H 3.855419 -2.163090 1.571339 H -5.504727 1.367171 -1.586057 C 2.489601 -2.913678 -2.291784 C -1.938889 3.512881 -0.950390 H 2.021697 -2.301260 -3.064403 H -0.854537 3.378852 -0.934593 H 2.531080 -3.949348 -2.651729 H -2.161830 4.536610 -0.625825 H 3.514345 -2.565814 -2.153188 H -2.267045 3.398826 -1.984477 H -0.517554 0.664525 -0.015905 H -1.061799 -1.173091 -0.831495 N 2.238957 0.444703 0.338971 C 3.662492 0.315221 0.118535 N 1.734677 1.584073 0.600377 C 4.489474 0.544003 1.223727 C 4.197971 -0.063397 -1.112472 C 2.420234 2.784593 0.302036 C 5.867636 0.380556 1.092986 H 4.043682 0.829381 2.170787 C 5.580698 -0.208513 -1.233693 H 3.530629 -0.217038 -1.950291 C 2.461468 3.774952 1.294375 C 2.897538 3.053359 -0.992177 C 6.417098 0.005048 -0.135439 H 6.510727 0.546369 1.952059 H 6.003486 -0.489537 -2.193913 C 3.040618 5.009622 1.010211 H 2.057942 3.552487 2.276795 C 3.444350 4.303784 -1.269261 H 2.788656 2.299183 -1.762978 H 7.491281 -0.117289 -0.236321 C 3.532334 5.278194 -0.270489 H 3.096842 5.767677 1.785835 H 3.801151 4.518699 -2.272255 H 3.968490 6.247325 -0.493207 82 scf done: -1530.190775 Ta 1.195217 -0.654833 0.011812 Ta -2.209043 0.136837 -0.271526 Cl -0.069926 0.302222 -1.908566 Cl -2.826290 1.975138 -1.610761 Cl 1.243733 -0.951123 2.439691 Cl -2.674402 -1.730709 -1.732641 C 1.284580 -2.477435 -1.695936 C -2.617242 0.531557 2.091298 C 0.901116 -3.146920 -0.491789 C -2.857915 -0.859507 1.833309 C 1.981864 -3.048675 0.422942 C -4.002097 -0.960096 0.982068 C 3.008082 -2.246812 -0.168206 C -4.441303 0.360566 0.670035 C 2.579394 -1.910753 -1.498061 C -3.593987 1.281200 1.367074 C 0.576818 -2.561684 -3.013291 C -1.660050 1.073872 3.110624 H -0.505160 -2.525916 -2.897838 H -1.975939 0.751762 4.110252 H 0.847284 -3.509483 -3.497115 H -1.654369 2.164593 3.096912 H 0.867782 -1.746102 -3.676455 H -0.643066 0.718621 2.942849 C -0.320282 -3.994973 -0.296228 C -2.190656 -2.008836 2.528025 H -0.588902 -4.057965 0.760429 H -2.198514 -2.904511 1.904147 H -0.127232 -5.015760 -0.649592 H -2.730244 -2.241198 3.454813 H -1.174773 -3.600141 -0.843985 H -1.156134 -1.774706 2.775944 C 2.099723 -3.797446 1.713243 C -4.703128 -2.230455 0.611048 H 2.818199 -3.328195 2.385199 H -5.223001 -2.138668 -0.343219 H 2.438267 -4.819944 1.500333 H -5.438904 -2.476423 1.386634 H 1.144951 -3.855013 2.238401 H -4.003268 -3.062448 0.522733 C 4.354943 -2.014163 0.454009 C -5.630710 0.707374 -0.175822 H 4.954641 -1.309262 -0.120674 H -5.509157 1.684585 -0.644227 H 4.904257 -2.960735 0.516274 H -6.538445 0.724937 0.438937 H 4.256768 -1.610800 1.465283 H -5.774056 -0.025980 -0.972576 C 3.384432 -1.252274 -2.582245 C -3.719939 2.775947 1.402187 H 2.851064 -0.404534 -3.021417 H -2.748157 3.253749 1.258644 H 3.584693 -1.972023 -3.384315 H -4.125081 3.091469 2.370870 H 4.341106 -0.895369 -2.202850 H -4.381337 3.137586 0.615227 H -1.010831 1.076971 0.501905 H -0.804016 -0.918733 0.336549 N 2.537629 0.707111 0.054597 C 3.844148 1.165341 0.347837 N 1.430333 1.376163 0.637009 C 4.188649 1.391441 1.687923 C 4.774106 1.388776 -0.670313 C 1.065779 2.591352 0.014880 C 5.481061 1.802870 2.001119 H 3.433987 1.225536 2.449037 C 6.067659 1.803575 -0.344134 H 4.476050 1.253801 -1.703118 C 0.155089 3.400061 0.715423 C 1.572162 3.049715 -1.211547 C 6.426480 2.005118 0.989026 H 5.754040 1.965539 3.039951 H 6.789423 1.979812 -1.136501 C -0.270360 4.614218 0.183906 H -0.190013 3.058731 1.683971 C 1.151346 4.271974 -1.731944 H 2.267029 2.427959 -1.763872 H 7.432293 2.328834 1.239591 C 0.221824 5.058037 -1.046621 H -0.978303 5.224490 0.739154 H 1.544414 4.607191 -2.688190 H -0.106310 6.006751 -1.460561 82 scf done: -1530.212816 Ta 1.571856 -0.337096 0.466100 Ta -1.760170 -0.165051 -0.276935 Cl 3.258064 0.838790 1.856529 Cl -2.733682 1.919104 -0.849653 Cl 1.058410 -1.448710 2.539979 Cl -1.307607 -1.043000 -2.485496 C 2.443819 -1.134286 -1.703659 C -2.872191 -1.093891 1.670123 C 1.871707 -2.306917 -1.112316 C -2.501643 -2.204806 0.838141 C 2.643277 -2.644522 0.039795 C -3.281344 -2.138379 -0.357723 C 3.686225 -1.699478 0.171085 C -4.090913 -0.968108 -0.298306 C 3.554047 -0.737786 -0.892242 C -3.854905 -0.335660 0.964008 C 2.148329 -0.608024 -3.077305 C -2.494351 -0.906729 3.109667 H 1.088306 -0.661539 -3.315090 H -3.196129 -1.460912 3.746003 H 2.699349 -1.213868 -3.808148 H -2.531233 0.146641 3.393408 H 2.466928 0.427557 -3.195393 H -1.484933 -1.267482 3.302748 C 0.873298 -3.246857 -1.724606 C -1.664513 -3.370883 1.277311 H -0.053303 -3.294285 -1.152899 H -1.323668 -3.962947 0.426286 H 1.305408 -4.253540 -1.753209 H -2.263564 -4.029760 1.917989 H 0.615702 -2.952151 -2.739897 H -0.790903 -3.045817 1.841432 C 2.440217 -3.862537 0.887128 C -3.338700 -3.187402 -1.424719 H 2.776185 -3.691619 1.911278 H -3.621748 -2.762875 -2.388372 H 3.004531 -4.708802 0.475070 H -4.081405 -3.945591 -1.147509 H 1.385808 -4.144121 0.926773 H -2.376263 -3.683559 -1.557317 C 4.796385 -1.793495 1.172803 C -5.069297 -0.528101 -1.346882 H 5.395723 -0.884765 1.195593 H -5.222238 0.551358 -1.311447 H 5.447250 -2.637290 0.911455 H -6.037064 -1.021585 -1.198513 H 4.406114 -1.958165 2.179861 H -4.709567 -0.778861 -2.347605 C 4.559119 0.326999 -1.227154 C -4.570822 0.854126 1.531207 H 4.131469 1.085815 -1.883789 H -3.873390 1.537331 2.022217 H 5.418791 -0.120643 -1.740726 H -5.304325 0.521200 2.275282 H 4.915485 0.824724 -0.323619 H -5.092959 1.415398 0.756745 H -1.207249 0.338132 1.265367 H -0.206371 -1.156567 0.206767 N 0.738464 1.389238 0.634073 C 0.281063 2.466160 1.405006 N 0.174747 1.006233 -0.622314 C -0.343770 3.585834 0.836920 C 0.435853 2.380944 2.799344 C 0.649203 1.853143 -1.698651 C -0.799803 4.612202 1.662031 H -0.487603 3.641207 -0.233191 C -0.018359 3.417999 3.608814 H 0.902029 1.500121 3.222974 C -0.067945 1.971227 -2.895560 C 1.849441 2.573624 -1.551374 C -0.636827 4.539081 3.047175 H -1.287276 5.473535 1.214447 H 0.104075 3.344164 4.685649 C 0.431791 2.750376 -3.938705 H -1.007256 1.455699 -3.015777 C 2.337870 3.350584 -2.600841 H 2.396018 2.529015 -0.616663 H -0.992412 5.344492 3.683087 C 1.639545 3.436696 -3.806469 H -0.137433 2.820728 -4.861097 H 3.268398 3.894554 -2.465887 H 2.022179 4.041546 -4.622997 82 scf done: -1530.165789 Ta -1.403267 -0.528774 -0.439162 Ta 1.640668 0.014980 0.267060 Cl -3.222478 0.341131 -1.904925 Cl 2.455021 2.282796 0.237956 Cl -0.744800 -1.687254 -2.453886 Cl 1.566052 -0.358181 2.593158 C -2.187435 -1.292536 1.752771 C 2.939487 -1.186541 -1.600892 C -1.414633 -2.393200 1.240940 C 2.554717 -2.161182 -0.635155 C -2.131060 -2.950353 0.137078 C 3.230191 -1.841514 0.584596 C -3.298844 -2.183366 -0.070843 C 3.975203 -0.632976 0.387073 C -3.343112 -1.148907 0.927291 C 3.807852 -0.246147 -0.977631 C -1.978678 -0.660444 3.098306 C 2.665851 -1.264329 -3.071769 H -0.932252 -0.423643 3.283531 H 3.418989 -1.913838 -3.536254 H -2.307329 -1.366510 3.871640 H 2.736177 -0.285610 -3.551706 H -2.553341 0.257848 3.214139 H 1.681076 -1.680146 -3.279987 C -0.366685 -3.139485 2.014285 C 1.891109 -3.463242 -0.971687 H 0.367502 -3.603829 1.357881 H 1.687537 -4.053186 -0.077359 H -0.851576 -3.943734 2.583265 H 2.560768 -4.057689 -1.606353 H 0.159326 -2.499037 2.717463 H 0.960311 -3.308799 -1.516443 C -1.791656 -4.201564 -0.612094 C 3.355839 -2.749743 1.771595 H -1.899330 -4.056829 -1.689954 H 3.688419 -2.207998 2.656847 H -2.468934 -5.009782 -0.309645 H 4.097658 -3.526488 1.548161 H -0.769994 -4.528253 -0.415869 H 2.415828 -3.241516 2.020782 C -4.350980 -2.503808 -1.088493 C 4.876104 0.025935 1.389704 H -5.082108 -1.701283 -1.175841 H 4.928216 1.101927 1.213939 H -4.871680 -3.426155 -0.801532 H 5.890357 -0.386891 1.331365 H -3.905347 -2.653884 -2.075201 H 4.502577 -0.122616 2.404974 C -4.519156 -0.248287 1.175683 C 4.526773 0.857536 -1.694387 H -4.273436 0.547417 1.879924 H 3.862555 1.405039 -2.368623 H -5.345886 -0.830590 1.600125 H 5.342063 0.435060 -2.294312 H -4.864220 0.210772 0.246859 H 4.948084 1.580049 -0.996446 H 1.482135 0.993235 -1.819944 H 1.064948 0.361784 -1.865048 N -0.756190 1.288100 -0.684890 C -0.588614 2.467180 -1.419624 N -0.250710 1.014340 0.631783 C -0.243803 3.705797 -0.853626 C -0.773751 2.365541 -2.811647 C -0.838812 1.892124 1.626980 C -0.111010 4.823520 -1.674559 H -0.066856 3.790408 0.208053 C -0.639994 3.493639 -3.615557 H -1.032302 1.403168 -3.236248 C -0.084549 2.383039 2.696409 C -2.175027 2.301775 1.481676 C -0.311558 4.729885 -3.053324 H 0.156983 5.775958 -1.226409 H -0.790320 3.402097 -4.687377 C -0.682753 3.210618 3.648167 H 0.963232 2.136327 2.774436 C -2.762697 3.126796 2.437745 H -2.745120 1.998050 0.610515 H -0.207223 5.608590 -3.682800 C -2.024657 3.575291 3.535686 H -0.084811 3.579614 4.476371 H -3.798140 3.429651 2.311992 H -2.483025 4.220520 4.278998 80 scf done: -1529.047609 Ta -1.415561 -0.351243 -0.460372 Ta 1.415323 -0.351797 0.460414 Cl -2.635698 1.580973 -1.324226 Cl 2.636377 1.579618 1.324907 Cl -1.210565 -1.241693 -2.661319 Cl 1.209435 -1.242504 2.661073 C -2.468080 -1.093299 1.657696 C 2.467861 -1.093563 -1.657559 C -1.984929 -2.269488 0.989827 C 1.983831 -2.269714 -0.990167 C -2.743438 -2.411332 -0.217357 C 2.742172 -2.412524 0.217013 C -3.663957 -1.327132 -0.308229 C 3.663378 -1.328953 0.308373 C -3.495563 -0.516367 0.858416 C 3.495706 -0.517697 -0.858055 C -2.183669 -0.675095 3.068101 C 2.183405 -0.674678 -3.067757 H -1.206090 -1.008720 3.407059 H 2.943719 -1.116349 -3.724854 H -2.946169 -1.114111 3.724443 H 2.234295 0.408547 -3.185247 H -2.231129 0.408312 3.185402 H 1.204382 -1.005164 -3.405620 C -1.195070 -3.388837 1.602386 C 1.193694 -3.388358 -1.603689 H -0.569032 -3.889625 0.861944 H 0.567036 -3.889347 -0.863899 H -1.889007 -4.139432 2.003334 H 1.887463 -4.139016 -2.004793 H -0.553620 -3.046746 2.410309 H 0.552784 -3.045422 -2.411687 C -2.698457 -3.603881 -1.125663 C 2.696480 -3.605362 1.124894 H -3.087631 -3.366768 -2.116149 H 3.083235 -3.368149 2.116309 H -3.306874 -4.411479 -0.699815 H 3.306670 -4.412210 0.700163 H -1.681591 -3.977998 -1.253009 H 1.679723 -3.980565 1.249875 C -4.670539 -1.122755 -1.401666 C 4.670175 -1.125596 1.401779 H -4.929108 -0.068349 -1.503128 H 4.927723 -0.071104 1.505057 H -5.584543 -1.690452 -1.189983 H 5.584664 -1.691975 1.188678 H -4.273498 -1.456374 -2.362992 H 4.273883 -1.461403 2.362645 C -4.313624 0.675348 1.263078 C 4.314486 0.673805 -1.261935 H -3.681294 1.483136 1.640364 H 3.682661 1.482204 -1.638745 H -5.012439 0.388800 2.058562 H 5.013193 0.387360 -2.057551 H -4.883519 1.071193 0.423371 H 4.884577 1.068762 -0.421943 N 0.262833 0.980835 -0.683213 C 0.553874 2.133117 -1.495443 N -0.262559 0.981070 0.683099 C 1.182474 3.285446 -1.007188 C 0.236831 2.040220 -2.857280 C -0.552887 2.133508 1.495305 C 1.495698 4.325140 -1.884803 H 1.426142 3.368927 0.040090 C 0.571694 3.076367 -3.726064 H -0.277104 1.160691 -3.219439 C -0.236215 2.040262 2.857211 C -1.180439 3.286410 1.007018 C 1.202288 4.225671 -3.244859 H 1.978236 5.215703 -1.492838 H 0.322309 2.987323 -4.779326 C -0.570415 3.076617 3.726008 H 0.276962 1.160302 3.219406 C -1.492977 4.326290 1.884645 H -1.423827 3.370165 -0.040300 H 1.455640 5.036678 -3.921288 C -1.199943 4.226481 3.244759 H -0.321307 2.987286 4.779311 H -1.974695 5.217285 1.492652 H -1.452762 5.037653 3.921190 80 scf done: -1529.017041 Ta -1.452474 -0.167624 -0.373273 Ta 1.383548 -0.404484 0.402526 Cl -2.593947 1.817267 -1.213507 Cl 2.664815 1.370342 1.463504 Cl -1.373211 -1.026978 -2.674697 Cl 1.143788 -1.565534 2.496828 C -2.574461 -1.069224 1.660693 C 2.438829 -1.055476 -1.739728 C -2.144484 -2.200746 0.886258 C 1.917593 -2.250465 -1.130678 C -2.935507 -2.212871 -0.311721 C 2.696138 -2.504660 0.041789 C -3.786083 -1.080789 -0.310423 C 3.633676 -1.446662 0.201061 C -3.548730 -0.355349 0.905436 C 3.487160 -0.560608 -0.915553 C -2.237583 -0.787927 3.091567 C 2.114005 -0.573100 -3.119811 H -1.237416 -1.131667 3.346868 H 2.401718 0.468874 -3.263518 H -2.959804 -1.307310 3.734581 H 1.051578 -0.666696 -3.338537 H -2.296739 0.277905 3.315939 H 2.670554 -1.179457 -3.845679 C -1.424953 -3.416452 1.398198 C 1.045066 -3.274386 -1.794328 H -0.763427 -3.842704 0.641425 H 0.484276 -3.857812 -1.061389 H -2.160446 -4.188461 1.660656 H 1.677194 -3.975838 -2.355449 H -0.827538 -3.197719 2.279546 H 0.335502 -2.820619 -2.481666 C -2.958364 -3.344012 -1.293769 C 2.632121 -3.760270 0.856874 H -3.397470 -3.043158 -2.244958 H 3.075419 -3.622260 1.842988 H -3.553515 -4.169354 -0.881506 H 3.182298 -4.554703 0.336831 H -1.954148 -3.720622 -1.497031 H 1.604331 -4.097189 1.001500 C -4.779190 -0.738990 -1.381279 C 4.651863 -1.342000 1.296804 H -5.039208 0.319475 -1.355434 H 4.243395 -1.708502 2.241449 H -5.695989 -1.327168 -1.253928 H 4.956886 -0.306606 1.450719 H -4.367048 -0.952261 -2.370659 H 5.540882 -1.935182 1.050896 C -4.292467 0.853005 1.397238 C 4.376656 0.602718 -1.240833 H -3.618373 1.560653 1.887046 H 3.839113 1.378928 -1.788880 H -5.059305 0.555245 2.122748 H 5.211784 0.262640 -1.865508 H -4.777109 1.380421 0.576035 H 4.783605 1.056145 -0.336835 N 0.381823 0.845720 -0.875543 C 0.666554 1.929636 -1.690086 N -0.464597 0.724673 1.096389 C 1.636302 2.891333 -1.312780 C -0.010390 2.109479 -2.925465 C -0.438921 1.885644 1.851091 C 1.919103 3.975260 -2.136569 H 2.131820 2.784069 -0.359453 C 0.315650 3.171382 -3.757620 H -0.744220 1.378822 -3.229727 C 0.026101 1.808716 3.187186 C -0.904246 3.128390 1.365805 C 1.272416 4.115193 -3.367542 H 2.652501 4.709922 -1.817307 H -0.190806 3.271998 -4.712887 C -0.034737 2.918705 4.017840 H 0.414526 0.862598 3.541502 C -0.930307 4.240996 2.201349 H -1.223632 3.201856 0.335957 H 1.508183 4.953572 -4.016708 C -0.508304 4.142775 3.530233 H 0.304213 2.836014 5.046449 H -1.281516 5.191618 1.810221 H -0.538612 5.013547 4.178704 80 scf done: -1529.086474 Ta 1.492465 0.536983 0.116599 Ta -1.493144 -0.537213 0.116392 Cl 1.399170 1.275555 -2.178124 Cl -1.399180 -1.276891 -2.177738 Cl 0.900981 1.520474 2.290657 Cl -0.902894 -1.521835 2.289948 C 3.614924 -0.899534 0.490471 C -3.614243 0.900183 0.489907 C 3.472624 0.027728 1.564535 C -3.473073 -0.027238 1.564016 C 3.673217 1.347334 1.036578 C -3.674701 -1.346612 1.036044 C 3.849492 1.229398 -0.364093 C -3.850368 -1.228552 -0.364725 C 3.807587 -0.167181 -0.708463 C -3.807230 0.167991 -0.709083 C 3.773289 -2.374875 0.695547 C -3.771352 2.375589 0.695477 H 3.083676 -2.753676 1.450381 H -3.621673 2.951042 -0.216726 H 4.793790 -2.562150 1.055034 H -3.080146 2.753732 1.449170 H 3.622514 -2.950257 -0.216516 H -4.791094 2.563438 1.056778 C 3.356652 -0.374796 3.006013 C -3.356892 0.375296 3.005471 H 3.168315 0.485002 3.647317 H -3.170296 -0.484737 3.646972 H 4.284071 -0.861168 3.332942 H -4.283556 0.863369 3.331998 H 2.531955 -1.077525 3.153237 H -2.530999 1.076585 3.152859 C 3.834509 2.624992 1.807476 C -3.836560 -2.624379 1.806657 H 3.327084 3.459303 1.315678 H -3.326884 -3.458168 1.316310 H 4.900767 2.875575 1.873581 H -4.902690 -2.876157 1.870095 H 3.431462 2.541828 2.815416 H -3.436143 -2.540655 2.815600 C 4.243491 2.350785 -1.279476 C -4.245145 -2.349448 -1.280328 H 4.054890 2.098861 -2.322407 H -3.698710 -3.268529 -1.054168 H 5.313833 2.561261 -1.158601 H -4.053476 -2.098662 -2.322976 H 3.694067 3.268560 -1.055252 H -5.316327 -2.557016 -1.161835 C 4.155436 -0.712996 -2.060727 C -4.154520 0.713932 -2.061454 H 4.004684 -1.791368 -2.109705 H -4.004343 1.792401 -2.110081 H 5.208332 -0.502646 -2.284488 H -5.207156 0.503018 -2.285886 H 3.548593 -0.244907 -2.840220 H -3.547005 0.246310 -2.840711 N -0.694310 1.139631 -0.077197 C -0.970636 2.454601 -0.511707 N 0.694291 -1.140080 -0.076736 C -1.434456 2.635146 -1.827327 C -0.788794 3.580141 0.307397 C 0.971648 -2.454812 -0.511342 C -1.750090 3.907027 -2.296303 H -1.522961 1.762347 -2.461903 C -1.104719 4.852127 -0.173303 H -0.429493 3.443833 1.318228 C 0.791393 -3.580641 0.307688 C 1.435323 -2.634730 -1.827125 C -1.592470 5.024296 -1.469713 H -2.112258 4.026510 -3.313688 H -0.977216 5.711733 0.478886 C 1.108724 -4.852217 -0.173235 H 0.432208 -3.445246 1.318646 C 1.752316 -3.906181 -2.296326 H 1.522849 -1.761730 -2.461568 H -1.840060 6.016383 -1.835657 C 1.596283 -5.023719 -1.469787 H 0.982466 -5.712004 0.478957 H 2.114375 -4.025127 -3.313813 H 1.844970 -6.015473 -1.835889 40 scf done: -764.544448 C -0.346974 0.090178 -2.668435 C -0.575139 1.360917 -3.232050 H -0.953149 2.153062 -2.593036 C -0.320162 1.581952 -4.583310 C 0.161757 0.548409 -5.392151 H 0.359599 0.725904 -6.444921 C 0.382944 -0.716255 -4.838629 H 0.752792 -1.525227 -5.462501 C 0.131892 -0.950110 -3.488793 H 0.295445 -1.927994 -3.046392 Cl -2.236325 1.071777 1.214127 Cl -1.132460 -2.528968 0.815007 N -0.572436 -0.127880 -1.326544 Ta -0.496201 -0.300113 0.435273 C 1.119794 1.322088 1.190589 C 0.814426 0.625565 2.415640 C 1.226103 -0.718248 2.267097 C 1.790609 -0.867143 0.948671 C 1.787382 0.412975 0.312071 C 0.902343 2.790151 0.954500 H 0.864048 3.020961 -0.112558 H -0.036582 3.124429 1.401091 C 0.198293 1.262497 3.624693 H -0.659313 1.881858 3.349594 H -0.148124 0.515685 4.341784 C 1.141225 -1.815970 3.284405 H 0.482491 -1.548240 4.112857 H 0.756841 -2.737008 2.838654 H 2.134501 -2.028696 3.697250 C 2.409064 -2.126856 0.411215 H 1.841509 -3.006406 0.722736 H 2.440946 -2.120944 -0.680709 C 2.424890 0.753482 -1.002367 H 2.413434 -0.095863 -1.687819 H 1.903665 1.571344 -1.503153 H -0.498820 2.565902 -5.008000 H 1.718685 3.374720 1.395949 H 0.930084 1.903356 4.130721 H 3.437310 -2.235684 0.777093 H 3.467374 1.054993 -0.846677 82 scf done: -1530.158757 Ta -1.540022 -0.458077 -0.436693 Ta 1.823551 -0.187492 0.337681 Cl -3.281270 1.092363 -1.176845 Cl 2.581500 1.817879 1.410006 Cl -1.261513 -1.121339 -2.718767 Cl 1.607592 -1.560526 2.326780 C -2.185737 -1.628060 1.636536 C 2.617340 -0.476680 -1.823594 C -1.627556 -2.644953 0.796936 C 2.566746 -1.818688 -1.280983 C -2.468295 -2.778636 -0.349461 C 3.516851 -1.922574 -0.224813 C -3.549840 -1.866402 -0.225999 C 4.147889 -0.659566 -0.055334 C -3.370579 -1.141225 1.002058 C 3.617010 0.228910 -1.057168 C -1.801673 -1.329684 3.053793 C 2.111015 -0.046329 -3.173318 H -0.726166 -1.395740 3.204148 H 2.854226 -0.285317 -3.946570 H -2.290354 -2.060868 3.710484 H 1.931363 1.031356 -3.205979 H -2.130714 -0.336317 3.358779 H 1.177479 -0.545543 -3.428156 C -0.552951 -3.635243 1.141088 C 1.799024 -2.957297 -1.888015 H 0.334802 -3.509183 0.522307 H 1.671603 -3.781583 -1.182781 H -0.942074 -4.647077 0.981366 H 2.344660 -3.351353 -2.754883 H -0.240019 -3.537633 2.177838 H 0.814596 -2.637875 -2.228874 C -2.303363 -3.827244 -1.406195 C 3.811324 -3.158274 0.569968 H -2.784893 -3.534135 -2.339499 H 4.132096 -2.910786 1.582770 H -2.753645 -4.767491 -1.063804 H 4.608271 -3.733539 0.083248 H -1.248176 -4.012073 -1.617302 H 2.931199 -3.798314 0.656851 C -4.707541 -1.783120 -1.174803 C 5.228970 -0.339865 0.933808 H -5.285679 -0.872735 -1.022995 H 5.216660 0.719555 1.195083 H -5.367112 -2.646557 -1.026828 H 6.216109 -0.584451 0.522365 H -4.362673 -1.787399 -2.211678 H 5.094706 -0.906822 1.858174 C -4.330778 -0.169214 1.624117 C 4.096594 1.613458 -1.389719 H -3.806644 0.667357 2.092513 H 3.259581 2.293361 -1.577291 H -4.917303 -0.679207 2.398032 H 4.717814 1.586654 -2.293376 H -5.013344 0.243846 0.882470 H 4.683637 2.038527 -0.575564 H 0.674820 0.628731 -1.057302 H 0.238678 -1.176893 -0.320293 N -0.335444 1.242410 -0.738850 C -0.316544 2.565138 -1.268138 N -0.251828 0.849820 0.675062 C 0.322076 3.622825 -0.608263 C -0.802121 2.723794 -2.574046 C -0.787774 1.698138 1.710940 C 0.434504 4.854737 -1.254018 H 0.725838 3.480221 0.384514 C -0.667455 3.956344 -3.206932 H -1.276923 1.883701 -3.066055 C -0.258031 1.531032 2.998166 C -1.827716 2.616680 1.504994 C -0.057412 5.029111 -2.548837 H 0.920019 5.678135 -0.738502 H -1.048258 4.079996 -4.216444 C -0.776362 2.260344 4.066246 H 0.547553 0.826685 3.154082 C -2.327305 3.352073 2.580392 H -2.249352 2.751405 0.519494 H 0.037168 5.990806 -3.044055 C -1.811597 3.175754 3.865207 H -0.358212 2.114860 5.057783 H -3.129194 4.062869 2.404086 H -2.208343 3.747703 4.698629 82 scf done: -1530.164577 Ta -1.433708 -0.627463 -0.379006 Ta 1.766215 -0.039583 0.283617 Cl -3.371533 0.841397 -0.688141 Cl 2.429382 2.033468 1.374132 Cl -1.409143 -1.057240 -2.744136 Cl 1.985043 -1.333361 2.326286 C -1.813984 -1.967653 1.654054 C 2.486298 -0.252373 -1.910849 C -1.168288 -2.878439 0.752870 C 2.574467 -1.615788 -1.436418 C -2.016528 -3.053670 -0.376134 C 3.558034 -1.678915 -0.417429 C -3.204831 -2.284894 -0.175890 C 4.072669 -0.366604 -0.190496 C -3.083548 -1.630727 1.096289 C 3.445417 0.516137 -1.150098 C -1.413625 -1.668089 3.067598 C 1.881326 0.182903 -3.219204 H -0.332936 -1.683061 3.193095 H 2.589402 0.002349 -4.039286 H -1.853741 -2.423501 3.731345 H 1.655221 1.254197 -3.225083 H -1.779869 -0.691702 3.388285 H 0.960261 -0.355379 -3.440325 C 0.066333 -3.687195 1.024273 C 1.864776 -2.769337 -2.080241 H 0.946991 -3.264691 0.543193 H 1.860504 -3.656626 -1.444447 H -0.076056 -4.709552 0.660942 H 2.369049 -3.037117 -3.017307 H 0.280359 -3.719327 2.092436 H 0.833516 -2.509574 -2.321659 C -1.780410 -4.026400 -1.491714 C 4.011186 -2.912068 0.302420 H -2.245849 -3.690802 -2.418789 H 4.186422 -2.710136 1.360296 H -2.209407 -5.000258 -1.224074 H 4.948507 -3.271372 -0.139490 H -0.715085 -4.165504 -1.682047 H 3.276964 -3.717457 0.234975 C -4.397702 -2.288712 -1.083920 C 5.157176 -0.011652 0.782538 H -5.021434 -1.409965 -0.919348 H 5.107215 1.045260 1.049551 H -5.003181 -3.186762 -0.910935 H 6.149707 -0.219746 0.363411 H -4.086451 -2.279770 -2.131277 H 5.046835 -0.584971 1.706747 C -4.141033 -0.859661 1.829668 C 3.857428 1.923236 -1.481886 H -3.740278 0.059987 2.263053 H 2.995209 2.558654 -1.705230 H -4.532907 -1.479223 2.645769 H 4.511549 1.921622 -2.362932 H -4.964503 -0.584160 1.172827 H 4.390222 2.384926 -0.651106 H 0.401351 0.967700 -1.295165 H 0.365638 -1.169457 -0.263449 N -0.445691 1.328786 -0.820664 C -0.679378 2.682287 -1.292372 N -0.305711 0.901883 0.592802 C 0.003826 3.759151 -0.721424 C -1.469353 2.836109 -2.431891 C -0.833856 1.706163 1.676289 C -0.145145 5.024219 -1.289817 H 0.633285 3.602125 0.146451 C -1.595193 4.105915 -2.996486 H -1.971324 1.972512 -2.850079 C -0.306803 1.447039 2.949718 C -1.866367 2.644254 1.540729 C -0.943147 5.200195 -2.423266 H 0.371474 5.870449 -0.847391 H -2.210488 4.237854 -3.881207 C -0.815095 2.104490 4.067732 H 0.496154 0.732677 3.063950 C -2.350884 3.312732 2.666030 H -2.308643 2.843653 0.578225 H -1.052320 6.187701 -2.861804 C -1.836148 3.046497 3.934300 H -0.393462 1.884281 5.043861 H -3.147306 4.039946 2.538742 H -2.223258 3.566467 4.805426 82 scf done: -1530.145875 Ta -1.365318 -0.715910 -0.413110 Ta 1.746697 0.217013 0.204979 Cl -3.437467 -0.010478 -1.553385 Cl 2.178475 2.578762 0.403936 Cl -0.672190 -1.588096 -2.542301 Cl 1.743949 -0.283140 2.534969 C -1.800662 -1.717740 1.761184 C 3.060676 -0.548459 -1.776169 C -0.861772 -2.619849 1.151761 C 2.874366 -1.680379 -0.922819 C -1.513213 -3.241072 0.042588 C 3.580366 -1.412455 0.295258 C -2.826111 -2.723400 -0.058094 C 4.151987 -0.100179 0.207667 C -3.014711 -1.780168 1.006433 C 3.863410 0.411781 -1.089052 C -1.663203 -1.097592 3.121928 C 2.673957 -0.483406 -3.223402 H -0.656213 -0.728019 3.303170 H 3.437009 -0.996458 -3.822818 H -1.893112 -1.854690 3.882443 H 2.608228 0.548552 -3.574236 H -2.353017 -0.264599 3.258812 H 1.713607 -0.965961 -3.401003 C 0.382602 -3.168641 1.790184 C 2.356798 -3.007360 -1.393693 H 1.260627 -3.037605 1.164039 H 2.234707 -3.710312 -0.568836 H 0.250149 -4.243110 1.966057 H 3.073632 -3.451619 -2.096086 H 0.588297 -2.688001 2.743968 H 1.400405 -2.902486 -1.904626 C -0.978253 -4.363885 -0.790767 C 3.916938 -2.395973 1.377718 H -1.075763 -4.148031 -1.857853 H 3.749302 -1.980145 2.373056 H -1.543835 -5.279352 -0.579535 H 4.977316 -2.662729 1.296442 H 0.072928 -4.558061 -0.578341 H 3.338112 -3.316332 1.294416 C -3.840411 -3.186240 -1.059395 C 4.996231 0.558400 1.258285 H -4.695905 -2.513672 -1.105547 H 4.865976 1.642245 1.234466 H -4.194790 -4.189395 -0.791153 H 6.057872 0.331121 1.102828 H -3.400984 -3.235459 -2.059182 H 4.712754 0.212429 2.254415 C -4.324012 -1.161249 1.403296 C 4.376345 1.684068 -1.692721 H -4.178180 -0.239865 1.968960 H 3.592073 2.210670 -2.241511 H -4.877696 -1.862757 2.039569 H 5.190598 1.455041 -2.391116 H -4.933667 -0.927697 0.530314 H 4.754132 2.363892 -0.929673 H 0.385584 0.935393 -1.350580 H 1.266806 0.783764 -1.531763 N -0.821713 1.222488 -0.808624 C -1.170218 2.503771 -1.308850 N -0.372300 0.921270 0.560167 C -0.890166 3.704685 -0.643529 C -1.706077 2.530292 -2.606851 C -1.085242 1.647167 1.592674 C -1.191136 4.917989 -1.262803 H -0.427267 3.694366 0.331600 C -1.990844 3.750924 -3.212632 H -1.897219 1.595471 -3.118078 C -0.405306 2.149804 2.705752 C -2.471322 1.851807 1.483096 C -1.746204 4.952170 -2.542185 H -0.975654 5.843126 -0.735885 H -2.409684 3.758985 -4.214817 C -1.113467 2.786513 3.725628 H 0.667493 2.052099 2.767277 C -3.169276 2.489866 2.506905 H -3.006360 1.539719 0.592553 H -1.975883 5.902002 -3.015749 C -2.496860 2.949256 3.641157 H -0.571291 3.164626 4.587341 H -4.240499 2.636882 2.405350 H -3.041435 3.446651 4.438018 2 scf done: -1.178539 H -1.177850 0.798995 0.000000 H -1.920643 0.798995 -0.000000