===> 2016 ~ 2171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.052963 1.214246 -0.000000 2 1 0 0.484249 1.521097 0.814525 3 1 0 0.484249 1.521097 -0.814525 4 14 0 -0.052963 -0.631573 0.000000 5 1 0 -0.634200 -1.219249 1.239574 6 1 0 -0.634200 -1.219249 -1.239574 7 1 0 1.412117 -0.261395 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 66.3317637 11.7756446 11.4424088 Standard basis: def2SVP (5D, 7F) ... ... ... Optimization completed. ===> 2598 ~ 2745 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.052806 1.208285 0.000000 2 1 0 0.476242 1.525463 0.815635 3 1 0 0.476242 1.525463 -0.815635 4 14 0 -0.052806 -0.626448 -0.000000 5 1 0 -0.634736 -1.215687 1.238878 6 1 0 -0.634736 -1.215687 -1.238878 7 1 0 1.425908 -0.307279 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 66.0118852 11.8646119 11.5360173 Standard basis: def2SVP (5D, 7F) ... ... ... Optimization completed. ===> 2994 ~ 3138 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.052287 1.202791 0.000000 2 1 0 0.469981 1.528529 0.816275 3 1 0 0.469981 1.528529 -0.816275 4 14 0 -0.052287 -0.621456 -0.000000 5 1 0 -0.640085 -1.211200 1.236230 6 1 0 -0.640085 -1.211200 -1.236230 7 1 0 1.438230 -0.353807 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 65.7162243 11.9476002 11.6295994 Standard basis: def2SVP (5D, 7F) ... ... ... Optimization completed. ===> 3387 ~ 3531 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.051532 1.197556 -0.000000 2 1 0 0.460519 1.534797 0.817662 3 1 0 0.460519 1.534797 -0.817662 4 14 0 -0.051532 -0.617075 -0.000000 5 1 0 -0.643658 -1.205989 1.235021 6 1 0 -0.643658 -1.205989 -1.235021 7 1 0 1.448442 -0.401460 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 65.4676262 12.0212945 11.7081144 Standard basis: def2SVP (5D, 7F) ... ... ... Optimization completed. ===> 3777 ~ 3921 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.050574 1.193057 -0.000000 2 1 0 0.451018 1.541824 0.818940 3 1 0 0.451018 1.541824 -0.818940 4 14 0 -0.050574 -0.613248 0.000000 5 1 0 -0.648307 -1.199768 1.233903 6 1 0 -0.648307 -1.199768 -1.233903 7 1 0 1.456635 -0.450045 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 65.2480808 12.0820989 11.7736432 Standard basis: def2SVP (5D, 7F) ... ... ... Optimization completed. ===> 4166 ~ 4310 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.049416 1.188971 0.000000 2 1 0 0.441031 1.549479 0.820231 3 1 0 0.441031 1.549479 -0.820231 4 14 0 -0.049416 -0.609770 -0.000000 5 1 0 -0.653604 -1.192862 1.232834 6 1 0 -0.653604 -1.192862 -1.232834 7 1 0 1.462874 -0.499245 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 65.0691083 12.1352341 11.8305709 Standard basis: def2SVP (5D, 7F) ... ... ... Optimization completed. ===> 4556 ~ 4700 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.048078 1.185255 -0.000000 2 1 0 0.430538 1.557639 0.821532 3 1 0 0.430538 1.557639 -0.821532 4 14 0 -0.048078 -0.606610 0.000000 5 1 0 -0.659298 -1.185295 1.231911 6 1 0 -0.659298 -1.185295 -1.231911 7 1 0 1.467157 -0.548930 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 64.9310981 12.1816288 11.8794257 Standard basis: def2SVP (5D, 7F) ... ... ... Optimization completed. ===> 4946 ~ 5090 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.046591 1.181898 0.000000 2 1 0 0.419656 1.566127 0.822819 3 1 0 0.419656 1.566127 -0.822819 4 14 0 -0.046591 -0.603728 -0.000000 5 1 0 -0.665229 -1.177194 1.231127 6 1 0 -0.665229 -1.177194 -1.231127 7 1 0 1.469547 -0.598965 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 64.8344138 12.2217970 11.9206768 Standard basis: def2SVP (5D, 7F) ... ... ... Optimization completed. ===> 5337 ~ 5481 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.044969 1.178882 -0.000000 2 1 0 0.408413 1.574837 0.824083 3 1 0 0.408413 1.574837 -0.824083 4 14 0 -0.044969 -0.601093 0.000000 5 1 0 -0.671258 -1.168654 1.230479 6 1 0 -0.671258 -1.168654 -1.230479 7 1 0 1.470042 -0.649234 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 64.7813482 12.2562823 11.9547315 Standard basis: def2SVP (5D, 7F) ... ... ... Optimization completed. ===> 5727 ~ 5871 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.043233 1.176207 -0.000000 2 1 0 0.396952 1.583604 0.825309 3 1 0 0.396952 1.583604 -0.825309 4 14 0 -0.043233 -0.598690 0.000000 5 1 0 -0.677331 -1.159681 1.229983 6 1 0 -0.677331 -1.159681 -1.229983 7 1 0 1.468647 -0.699639 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 64.7704846 12.2854342 11.9819182 Standard basis: def2SVP (5D, 7F) ... ... ... Optimization completed. ===> 6117 ~ 6261 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.041417 1.173882 -0.000000 2 1 0 0.385589 1.592171 0.826464 3 1 0 0.385589 1.592171 -0.826464 4 14 0 -0.041417 -0.596484 0.000000 5 1 0 -0.683420 -1.150331 1.229615 6 1 0 -0.683420 -1.150331 -1.229615 7 1 0 1.465412 -0.750073 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 64.7989102 12.3096790 12.0028510 Standard basis: def2SVP (5D, 7F) ... ... ... Optimization completed. ===> 6507 ~ 6651 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.039547 1.171885 0.000000 2 1 0 0.374544 1.600371 0.827528 3 1 0 0.374544 1.600371 -0.827528 4 14 0 -0.039547 -0.594438 -0.000000 5 1 0 -0.689475 -1.140687 1.229345 6 1 0 -0.689475 -1.140687 -1.229345 7 1 0 1.460354 -0.800432 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 64.8664265 12.3297365 12.0183356 Standard basis: def2SVP (5D, 7F) ... ... ... Optimization completed. ===> 6897 ~ 7041 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.037645 1.170215 0.000000 2 1 0 0.364029 1.608085 0.828490 3 1 0 0.364029 1.608085 -0.828490 4 14 0 -0.037645 -0.592541 -0.000000 5 1 0 -0.695489 -1.130731 1.229183 6 1 0 -0.695489 -1.130731 -1.229183 7 1 0 1.453473 -0.850638 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 64.9708473 12.3459229 12.0287497 Standard basis: def2SVP (5D, 7F) ... ... ... Optimization completed. ===> 7287 ~ 7431 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.035746 1.168886 0.000000 2 1 0 0.354425 1.615121 0.829328 3 1 0 0.354425 1.615121 -0.829328 4 14 0 -0.035746 -0.590778 -0.000000 5 1 0 -0.701488 -1.120464 1.229113 6 1 0 -0.701488 -1.120464 -1.229113 7 1 0 1.444789 -0.900618 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 65.1081583 12.3584405 12.0345211 Standard basis: def2SVP (5D, 7F) ... ... ... Optimization completed. ===> 7677 ~ 7821 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.033877 1.167874 -0.000000 2 1 0 0.346021 1.621363 0.830026 3 1 0 0.346021 1.621363 -0.830026 4 14 0 -0.033877 -0.589118 0.000000 5 1 0 -0.707468 -1.109952 1.229102 6 1 0 -0.707468 -1.109952 -1.229102 7 1 0 1.434317 -0.950285 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 65.2770332 12.3678988 12.0364206 Standard basis: def2SVP (5D, 7F) ... ... ... Optimization completed. ===> 8067 ~ 8211 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.032052 1.167157 -0.000000 2 1 0 0.338955 1.626798 0.830584 3 1 0 0.338955 1.626798 -0.830584 4 14 0 -0.032052 -0.587555 0.000000 5 1 0 -0.713438 -1.099179 1.229151 6 1 0 -0.713438 -1.099179 -1.229151 7 1 0 1.422061 -0.999575 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 65.4759361 12.3746499 12.0348622 Standard basis: def2SVP (5D, 7F) ... ... ... Optimization completed. ===> 8457 ~ 8601 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.030284 1.166731 0.000000 2 1 0 0.333395 1.631404 0.831001 3 1 0 0.333395 1.631404 -0.831001 4 14 0 -0.030284 -0.586091 -0.000000 5 1 0 -0.719428 -1.088109 1.229259 6 1 0 -0.719428 -1.088109 -1.229259 7 1 0 1.408034 -1.048438 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 65.7020054 12.3787473 12.0300177 Standard basis: def2SVP (5D, 7F) ... ... ... Optimization completed. ===> 8847 ~ 8990 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.028578 1.166554 0.000000 2 1 0 0.329351 1.635230 0.831285 3 1 0 0.329351 1.635230 -0.831285 4 14 0 -0.028578 -0.584710 -0.000000 5 1 0 -0.725416 -1.076800 1.229406 6 1 0 -0.725416 -1.076800 -1.229406 7 1 0 1.392260 -1.096803 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 65.9555410 12.3806889 12.0224283 Standard basis: def2SVP (5D, 7F) ... ... ... Optimization completed. ===> 9236 ~ 9379 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.026921 1.166572 0.000000 2 1 0 0.326641 1.638406 0.831452 3 1 0 0.326641 1.638406 -0.831452 4 14 0 -0.026921 -0.583403 -0.000000 5 1 0 -0.731363 -1.065283 1.229590 6 1 0 -0.731363 -1.065283 -1.229590 7 1 0 1.374777 -1.144610 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 66.2374691 12.3809232 12.0124869 Standard basis: def2SVP (5D, 7F) ... ... ... Optimization completed. ===> 9624 ~ 9767 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.025304 1.166774 -0.000000 2 1 0 0.325134 1.641029 0.831521 3 1 0 0.325134 1.641029 -0.831521 4 14 0 -0.025304 -0.582187 0.000000 5 1 0 -0.737262 -1.053515 1.229829 6 1 0 -0.737262 -1.053515 -1.229829 7 1 0 1.355639 -1.191831 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 66.5459761 12.3793362 12.0000958 Standard basis: def2SVP (5D, 7F) ... ... ... Optimization completed. ===> 10012 ~ 10154 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.023720 1.167140 0.000000 2 1 0 0.324707 1.643180 0.831508 3 1 0 0.324707 1.643180 -0.831508 4 14 0 -0.023720 -0.581063 -0.000000 5 1 0 -0.743089 -1.041518 1.230118 6 1 0 -0.743089 -1.041518 -1.230118 7 1 0 1.334886 -1.238423 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 66.8806555 12.3759831 11.9853432 Standard basis: def2SVP (5D, 7F) ... ... ... Optimization completed. ===> 10399 ~ 10532 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.022154 1.167625 -0.000000 2 1 0 0.325137 1.644972 0.831428 3 1 0 0.325137 1.644972 -0.831428 4 14 0 -0.022154 -0.580017 0.000000 5 1 0 -0.748791 -1.029377 1.230442 6 1 0 -0.748791 -1.029377 -1.230442 7 1 0 1.312548 -1.284321 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 67.2436643 12.3712936 11.9686090 Standard basis: def2SVP (5D, 7F) ... ... ... Optimization completed. ===> 10605 ~ 10743 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.020700 1.168591 0.000000 2 1 0 0.326660 1.645979 0.831400 3 1 0 0.326660 1.645979 -0.831400 4 14 0 -0.020700 -0.578966 -0.000000 5 1 0 -0.753613 -1.018575 1.230254 6 1 0 -0.753613 -1.018575 -1.230254 7 1 0 1.288612 -1.329422 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 67.6723320 12.3621664 11.9471881 Standard basis: def2SVP (5D, 7F) ... ... ... Optimization completed. ===> 10816 ~ 10955 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.019075 1.169161 0.000000 2 1 0 0.327752 1.647455 0.831299 3 1 0 0.327752 1.647455 -0.831299 4 14 0 -0.019075 -0.578104 -0.000000 5 1 0 -0.759064 -1.005899 1.230676 6 1 0 -0.759064 -1.005899 -1.230676 7 1 0 1.263208 -1.373773 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 68.0937358 12.3560621 11.9274712 Standard basis: def2SVP (5D, 7F) ... ... ... Optimization completed. ===> 11028 ~ 11168 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.017442 1.169781 0.000000 2 1 0 0.329277 1.648766 0.831172 3 1 0 0.329277 1.648766 -0.831172 4 14 0 -0.017442 -0.577310 -0.000000 5 1 0 -0.764297 -0.993195 1.231133 6 1 0 -0.764297 -0.993195 -1.231133 7 1 0 1.236323 -1.417266 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 68.5433019 12.3491616 11.9063360 Standard basis: def2SVP (5D, 7F) ... ... ... Optimization completed. ===> 11241 ~ 11381 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.015817 1.170523 0.000000 2 1 0 0.331456 1.649808 0.831007 3 1 0 0.331456 1.649808 -0.831007 4 14 0 -0.015817 -0.576633 -0.000000 5 1 0 -0.769360 -0.980252 1.231663 6 1 0 -0.769360 -0.980252 -1.231663 7 1 0 1.207971 -1.459905 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 69.0136546 12.3406046 11.8831594 Standard basis: def2SVP (5D, 7F) ... ... ... Optimization completed. ===> 11454 ~ 11594 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.014177 1.171279 0.000000 2 1 0 0.333945 1.650744 0.830813 3 1 0 0.333945 1.650744 -0.830813 4 14 0 -0.014177 -0.576018 -0.000000 5 1 0 -0.774180 -0.967305 1.232230 6 1 0 -0.774180 -0.967305 -1.232230 7 1 0 1.178190 -1.501579 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 69.5100631 12.3316373 11.8590641 Standard basis: def2SVP (5D, 7F) ... ... ... Optimization completed. ===> 11667 ~ 11807 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.012544 1.172143 0.000000 2 1 0 0.337005 1.651441 0.830586 3 1 0 0.337005 1.651441 -0.830586 4 14 0 -0.012544 -0.575527 -0.000000 5 1 0 -0.778806 -0.954091 1.232884 6 1 0 -0.778806 -0.954091 -1.232884 7 1 0 1.147025 -1.542328 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 70.0227300 12.3210992 11.8331674 Standard basis: def2SVP (5D, 7F) ... ... ... Optimization completed. ===> 12054 ~ 12188 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.011035 1.173350 -0.000000 2 1 0 0.342028 1.652008 0.830070 3 1 0 0.342028 1.652008 -0.830070 4 14 0 -0.011035 -0.575351 0.000000 5 1 0 -0.783540 -0.939963 1.234379 6 1 0 -0.783540 -0.939963 -1.234379 7 1 0 1.114754 -1.582629 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 70.4873013 12.3037791 11.8009163 Standard basis: def2SVP (5D, 7F) ... ... ... Optimization completed. ===> 12435 ~ 12578 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.009408 1.174261 0.000000 2 1 0 0.345616 1.652757 0.829681 3 1 0 0.345616 1.652757 -0.829681 4 14 0 -0.009408 -0.575012 -0.000000 5 1 0 -0.787294 -0.926923 1.235191 6 1 0 -0.787294 -0.926923 -1.235191 7 1 0 1.080916 -1.621326 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 71.0501455 12.2915964 11.7726042 Standard basis: def2SVP (5D, 7F) ... ... ... Optimization completed. ===> 12825 ~ 12959 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.007719 1.175108 -0.000000 2 1 0 0.349020 1.653738 0.829334 3 1 0 0.349020 1.653738 -0.829334 4 14 0 -0.007719 -0.574730 0.000000 5 1 0 -0.790954 -0.913995 1.236274 6 1 0 -0.790954 -0.913995 -1.236274 7 1 0 1.045976 -1.659025 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 71.6126533 12.2789071 11.7433800 Standard basis: def2SVP (5D, 7F) ... ... ... Optimization completed. ===> 13206 ~ 13341 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.006033 1.176183 -0.000000 2 1 0 0.352813 1.654125 0.829091 3 1 0 0.352813 1.654125 -0.829091 4 14 0 -0.006033 -0.574654 0.000000 5 1 0 -0.794287 -0.900400 1.237218 6 1 0 -0.794287 -0.900400 -1.237218 7 1 0 1.009645 -1.695576 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 72.1963332 12.2642270 11.7123240 Standard basis: def2SVP (5D, 7F) ... ... ... Optimization completed. ===> 13588 ~ 13732 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.004344 1.177293 -0.000000 2 1 0 0.356836 1.654516 0.828816 3 1 0 0.356836 1.654516 -0.828816 4 14 0 -0.004344 -0.574688 0.000000 5 1 0 -0.797294 -0.886723 1.238365 6 1 0 -0.797294 -0.886723 -1.238365 7 1 0 0.972133 -1.731010 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 72.7841226 12.2484069 11.6800135 Standard basis: def2SVP (5D, 7F) ... ... ... Optimization completed. ===> 13979 ~ 14123 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.002606 1.178269 0.000000 2 1 0 0.360584 1.655156 0.828528 3 1 0 0.360584 1.655156 -0.828528 4 14 0 -0.002606 -0.574748 -0.000000 5 1 0 -0.799970 -0.873275 1.239652 6 1 0 -0.799970 -0.873275 -1.239652 7 1 0 0.933498 -1.765179 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.3824148 12.2334352 11.6482356 Standard basis: def2SVP (5D, 7F) ... ... ... Optimization completed.