Gaussian 16 23-Apr-2024 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 20 20 27 28 399 (5D, 7F) def2TZVPP 54 C1[X(C7H13)] UwB97XD def2TZVPP SP 84.0749 0 2 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20/rA:20nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:-1.8166,0,-.8877;-1.0995,0,.4643;-.2371,1.2546,.6727;.9891,1.2915,-.2511;1.7397,0,-.2516;.989,-1.2915,-.2512;-.2371,-1.2546,.6727;-1.1126,.0001,-1.7343;-2.4569,.8895,-.9934;-2.4567,-.8897,-.9936;-1.878,0,1.2464;-.8453,2.1625,.528;.1091,1.2705,1.72;1.6521,2.1248,.0319;.6545,1.528,-1.2848;2.7992,0,-.5243;.6544,-1.5279,-1.2848;1.652,-2.1248,.0318;-.8454,-2.1625,.5281;.1091,-1.2705,1.7201; /u/local/apps/gaussian/16_sse4/g16 /u/local/apps/gaussian/16_sse4/l1.exe "/work/2940774.1.pod_smp.q/Gau-12586.inp" -scrdir="/work/2940774.1.pod_smp.q/" nproc=8 mem=16GB # uwb97xd/def2TZVPP 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=44,7=202,11=2,25=1,30=1,74=-58,116=2/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Title Card Required 447 A 399 A 578 447 320.9718490401 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20/rA:20nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:-1.8166,0,-.8877;-1.0995,0,.4643;-.2371,1.2546,.6727;.9891,1.2915,-.2511;1.7397,0,-.2516;.989,-1.2916,-.2512;-.2371,-1.2546,.6727;-1.1126,.0001,-1.7343;-2.4569,.8895,-.9934;-2.4567,-.8896,-.9936;-1.878,0,1.2464;-.8453,2.1625,.528;.1091,1.2705,1.72;1.6521,2.1248,.0319;.6545,1.528,-1.2848;2.7992,0,-.5243;.6544,-1.5279,-1.2848;1.652,-2.1248,.0318;-.8454,-2.1625,.528;.1091,-1.2705,1.7201; 0.000000 1.530377 0.000000 2.550221 1.536632 0.000000 3.153566 2.557737 1.535703 0.000000 3.612717 2.928056 2.517197 1.493834 0.000000 3.153539 2.557724 2.973219 2.583087 1.493835 0.000000 2.550234 1.536629 2.509258 2.973213 2.517183 1.535702 0.000000 1.101081 2.198645 2.852015 2.878296 3.214656 2.878384 2.852146 0.000000 1.101097 2.181457 2.799402 3.547830 4.353472 4.145165 3.507261 1.773963 0.000000 1.101099 2.181470 3.507266 4.145120 4.353336 3.547633 2.799329 1.773965 1.779191 0.000000 2.134945 1.103514 2.143762 3.482923 3.915576 3.482915 2.143760 3.077398 2.478550 2.478660 0.000000 2.761124 2.178327 1.102333 2.175010 3.459288 3.987799 3.473864 3.140892 2.555809 3.771894 2.501791 0.000000 3.481748 2.156793 1.103178 2.158792 2.856681 3.350257 2.755559 3.878006 3.753955 4.314294 2.405625 1.768497 0.000000 4.170387 3.503284 2.176457 1.101827 2.145425 3.491584 3.924318 3.908611 4.411433 5.198128 4.295506 2.546515 2.441431 0.000000 2.932333 2.910385 2.168252 1.111859 2.140064 3.021596 3.517045 2.378872 3.189500 3.950834 3.892925 2.436807 3.064727 1.756408 0.000000 4.630096 4.022088 3.496595 2.240390 1.094041 2.240398 3.496583 4.094712 5.351439 5.351284 5.001156 4.366523 3.726663 2.477900 2.741006 0.000000 2.932229 2.910309 3.516987 3.021570 2.140068 1.111859 2.168237 2.378934 3.950810 3.189186 3.892856 4.376599 4.142183 4.008928 3.055930 2.741041 0.000000 4.170354 3.503283 3.924351 3.491590 2.145429 1.101825 2.176466 3.908705 5.198153 4.411211 4.295519 4.986434 4.093831 4.249628 4.008939 2.477906 1.756415 0.000000 2.761160 2.178325 3.473865 3.987811 3.459286 2.175013 1.102333 3.141121 3.771857 2.555748 2.501777 4.325023 3.757331 4.986418 4.376693 4.366522 2.436821 2.546502 0.000000 3.481761 2.156792 2.755540 3.350204 2.856634 2.158795 1.103177 3.878097 4.314274 3.753934 2.405639 3.757326 2.541011 4.093731 4.142188 3.726614 3.064726 2.441475 1.768500 0.000000 C7H13(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20/rA:20nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:1.8166,0,-.8877;1.0995,0,.4643;.2371,-1.2546,.6727;-.9891,-1.2915,-.2511;-1.7397,0,-.2516;-.989,1.2916,-.2512;.2371,1.2546,.6727;1.1126,-.0001,-1.7343;2.4569,-.8895,-.9934;2.4567,.8897,-.9936;1.878,0,1.2464;.8453,-2.1625,.528;-.1091,-1.2705,1.72;-1.6521,-2.1248,.0319;-.6545,-1.528,-1.2848;-2.7992,0,-.5243;-.6544,1.5279,-1.2848;-1.652,2.1248,.0318;.8454,2.1625,.528;-.1091,1.2705,1.7201; 3.4200337 2.6628105 1.9911851 14 -274.545167271 0.7549 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C C C C C C C H H H H H H H H H H H H H 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00081 -0.00165 0.01660 -0.02618 0.08496 -0.02618 0.01661 0.00014 -0.00001 -0.00001 0.00075 -0.00016 -0.00042 0.00542 0.02781 -0.01280 0.02781 0.00542 -0.00016 -0.00042 0.91550 -1.85226 18.66697 -29.43045 95.50962 -29.43022 18.67096 0.61968 -0.05327 -0.05335 3.34185 -0.72735 -1.87437 24.21210 124.32270 -57.20025 124.32030 24.20752 -0.72663 -1.87459 0.32667 -0.66093 6.66084 -10.50151 34.08021 -10.50144 6.66226 0.22112 -0.01901 -0.01904 1.19245 -0.25954 -0.66882 8.63948 44.36143 -20.41047 44.36057 8.63785 -0.25928 -0.66890 0.30538 -0.61785 6.22663 -9.81694 31.85858 -9.81687 6.22796 0.20670 -0.01777 -0.01779 1.11472 -0.24262 -0.62522 8.07629 41.46959 -19.07995 41.46879 8.07476 -0.24238 -0.62529 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 0.004040 0.007930 0.022344 -0.004289 -0.500737 -0.004288 0.022347 0.005572 0.003072 0.003072 0.003511 0.002483 0.000055 -0.009440 -0.002875 0.065611 -0.002873 -0.009440 0.002483 0.000055 -0.003315 -0.005092 -0.011549 0.003459 -0.557068 0.003459 -0.011551 -0.003151 -0.001413 -0.001413 -0.002190 0.000385 -0.002846 0.017316 0.004757 -0.072101 0.004756 0.017315 0.000385 -0.002847 -0.000725 -0.002839 -0.010795 0.000829 1.057806 0.000830 -0.010796 -0.002422 -0.001659 -0.001659 -0.001321 -0.002868 0.002791 -0.007875 -0.001882 0.006490 -0.001882 -0.007875 -0.002868 0.002792 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 -0.000000 -0.000000 -0.003590 -0.011986 -0.000003 0.011985 0.003590 -0.000000 -0.000913 0.000913 -0.000000 -0.005103 -0.005289 -0.001666 -0.010050 -0.000001 0.010051 0.001667 0.005103 0.005289 -0.000553 0.002829 0.014451 -0.005033 -0.284374 -0.005033 0.014453 -0.003854 -0.000661 -0.000661 0.002207 0.001769 0.006692 0.000925 -0.004776 0.019172 -0.004776 0.000925 0.001769 0.006693 -0.000000 -0.000000 -0.000562 0.003721 0.000017 -0.003721 0.000562 0.000000 0.000071 -0.000071 -0.000000 -0.001030 -0.004217 -0.001534 0.006536 0.000001 -0.006536 0.001533 0.001030 0.004217 PT1456.400S Tue Apr 23 18:07:41 2024 -10.28275 -10.28246 -10.27899 -10.27898 -10.27504 -10.27503 -10.26940 -0.93509 -0.85534 -0.83963 -0.77160 -0.70483 -0.67798 -0.60482 -0.57734 -0.53379 -0.53137 -0.49554 -0.48998 -0.48727 -0.46010 -0.44771 -0.43467 -0.41496 -0.39875 -0.37921 -0.37894 -0.25997 0.10550 0.12952 0.14728 0.14731 0.16790 0.17061 0.17445 0.18165 0.19282 0.20091 0.20250 0.23240 0.23662 0.23989 0.26154 0.26681 0.27499 0.28303 0.29759 0.30076 0.32307 0.32861 0.33244 0.34164 0.34794 0.36169 0.36708 0.38220 0.39249 0.41113 0.43568 0.46312 0.46582 0.47549 0.48106 0.49358 0.49432 0.50372 0.50516 0.51384 0.51579 0.52465 0.53008 0.53252 0.53635 0.54568 0.56072 0.56527 0.57136 0.57379 0.58124 0.58145 0.60796 0.64590 0.64815 0.67836 0.68947 0.71169 0.75125 0.76871 0.79077 0.79725 0.82218 0.83269 0.85133 0.86418 0.89263 0.90139 0.93086 0.93558 0.95060 0.96708 0.97839 1.00315 1.00951 1.03740 1.03890 1.05088 1.05976 1.06323 1.08677 1.10115 1.11231 1.12088 1.12135 1.14320 1.16589 1.16956 1.18475 1.18676 1.20454 1.22660 1.23734 1.24736 1.24808 1.26715 1.27386 1.29289 1.31251 1.31828 1.34132 1.34974 1.36036 1.36573 1.41456 1.41732 1.42278 1.43733 1.43894 1.46528 1.46661 1.48854 1.49045 1.50581 1.52262 1.52439 1.53585 1.54869 1.56857 1.58414 1.58666 1.60197 1.61904 1.62028 1.62578 1.64158 1.66557 1.67005 1.71153 1.71886 1.72785 1.74550 1.77561 1.78514 1.80102 1.80602 1.85434 1.87105 1.88820 1.96226 1.97040 1.98387 1.99186 2.04933 2.09637 2.16022 2.17620 2.18587 2.23849 2.28587 2.28739 2.32987 2.38835 2.39876 2.43678 2.45772 2.49427 2.51191 2.53245 2.55590 2.57050 2.57190 2.60331 2.61547 2.64110 2.64657 2.67325 2.69015 2.70262 2.72795 2.74676 2.77467 2.78516 2.79173 2.80428 2.82309 2.86345 2.87488 2.88166 2.90188 2.93187 2.96021 2.97785 2.98323 2.98687 2.98786 3.00375 3.04265 3.05148 3.07495 3.08250 3.09412 3.10562 3.10947 3.12571 3.15755 3.16459 3.17274 3.19594 3.19594 3.20732 3.23671 3.24826 3.25718 3.25916 3.27590 3.29334 3.29727 3.31727 3.32015 3.32628 3.34482 3.34732 3.40543 3.40657 3.40856 3.44343 3.45129 3.46277 3.48492 3.48796 3.51109 3.51215 3.51911 3.53550 3.55339 3.58031 3.59201 3.59600 3.60506 3.64564 3.65411 3.66175 3.67590 3.68256 3.70260 3.71818 3.73757 3.74160 3.76691 3.76932 3.78556 3.79002 3.80525 3.82249 3.82620 3.86505 3.87518 3.87927 3.88214 3.90413 3.90658 3.94365 3.98241 3.98308 4.00030 4.00972 4.01722 4.03685 4.04771 4.06410 4.08441 4.08798 4.08965 4.10343 4.12060 4.13975 4.15081 4.15568 4.18353 4.19225 4.21385 4.21606 4.24180 4.24703 4.25927 4.26243 4.28287 4.29013 4.32025 4.32573 4.33766 4.34782 4.35632 4.37208 4.38993 4.40291 4.41336 4.43310 4.43631 4.46211 4.48023 4.49410 4.50254 4.52980 4.56095 4.56875 4.57352 4.61668 4.62484 4.62574 4.65148 4.67935 4.69111 4.70820 4.73213 4.73331 4.75928 4.77149 4.79792 4.84010 4.87833 4.88451 4.88639 4.90580 4.91969 4.93106 4.95023 4.97277 4.98501 5.00256 5.00568 5.04404 5.05957 5.06558 5.06665 5.09948 5.10625 5.12636 5.16556 5.21219 5.22452 5.31447 5.33509 5.35574 5.36221 5.38581 5.42008 5.42501 5.43090 5.44709 5.46327 5.49154 5.49908 5.51972 5.52328 5.52499 5.54804 5.58546 5.60361 5.63761 5.63869 5.68882 5.68994 5.72199 5.73889 5.74023 5.80054 5.81676 5.84745 5.85577 5.86415 5.89403 5.92349 22.86056 23.31210 23.42643 23.51416 23.54985 23.55806 23.77303 -10.28280 -10.27972 -10.27972 -10.27468 -10.27468 -10.27108 -10.26938 -0.92992 -0.84397 -0.83784 -0.76642 -0.70271 -0.66466 -0.59498 -0.57480 -0.53081 -0.52577 -0.48872 -0.48308 -0.48278 -0.45918 -0.44436 -0.43063 -0.41060 -0.39519 -0.37669 -0.37631 0.02849 0.10755 0.12898 0.14693 0.14804 0.16787 0.17266 0.17639 0.18146 0.19282 0.20318 0.20389 0.23391 0.23819 0.23960 0.26124 0.26712 0.27486 0.28288 0.29889 0.30162 0.32225 0.33148 0.33416 0.34492 0.35023 0.36123 0.38193 0.38448 0.39396 0.41427 0.43916 0.46685 0.46812 0.47660 0.48214 0.49429 0.49446 0.50471 0.50636 0.51440 0.52183 0.52643 0.53092 0.53116 0.53630 0.54518 0.56269 0.56616 0.57403 0.57884 0.58262 0.58274 0.61386 0.64829 0.64987 0.67805 0.69210 0.71137 0.75419 0.77041 0.78983 0.79844 0.82333 0.83269 0.85304 0.86647 0.89297 0.90149 0.93316 0.93598 0.95509 0.96853 0.98037 1.00466 1.01150 1.04130 1.04379 1.05559 1.06047 1.06824 1.08695 1.10324 1.11595 1.12203 1.12444 1.14640 1.17200 1.17559 1.18515 1.18670 1.20752 1.22838 1.23817 1.24744 1.24904 1.27064 1.27353 1.29408 1.31470 1.32094 1.34389 1.35030 1.36401 1.36590 1.41735 1.41884 1.42735 1.43976 1.44257 1.46706 1.46939 1.49037 1.49195 1.50714 1.52603 1.53663 1.53752 1.54946 1.57131 1.58516 1.58841 1.60415 1.62018 1.62523 1.63020 1.64403 1.66832 1.67716 1.71215 1.72747 1.72856 1.74780 1.77831 1.78853 1.80318 1.80637 1.86055 1.87202 1.89473 1.96630 1.97756 1.98514 1.99803 2.05532 2.10861 2.16150 2.17746 2.18810 2.24143 2.28882 2.28949 2.33388 2.38890 2.40071 2.43923 2.45963 2.49960 2.51624 2.53249 2.55849 2.57099 2.57418 2.60679 2.61796 2.64296 2.64796 2.67683 2.69140 2.70914 2.73207 2.75057 2.77679 2.79212 2.79583 2.81387 2.83179 2.87087 2.87530 2.88927 2.90444 2.93476 2.96210 2.97882 2.98944 2.99431 2.99580 3.01022 3.04795 3.05262 3.08320 3.08594 3.09683 3.10867 3.11392 3.12797 3.16101 3.16594 3.17609 3.19878 3.20187 3.21103 3.23833 3.25503 3.26189 3.26709 3.27656 3.29975 3.30845 3.32094 3.32223 3.33020 3.35152 3.35870 3.40834 3.41386 3.42044 3.44373 3.45303 3.46939 3.48763 3.48990 3.51294 3.51560 3.52328 3.54131 3.55627 3.58577 3.59336 3.59804 3.61072 3.64683 3.65637 3.66439 3.68048 3.68836 3.71200 3.72374 3.73946 3.74330 3.76829 3.77032 3.78702 3.79223 3.80773 3.82454 3.82923 3.86690 3.87735 3.88075 3.88570 3.91011 3.91093 3.95116 3.98466 3.98598 4.00266 4.01361 4.02125 4.03998 4.04989 4.06495 4.08739 4.08975 4.09296 4.10638 4.12352 4.14465 4.15272 4.15783 4.18519 4.19641 4.21484 4.21826 4.24285 4.24827 4.26214 4.26425 4.28376 4.29491 4.32225 4.32961 4.34025 4.35025 4.35978 4.37363 4.39085 4.40551 4.41460 4.43742 4.43748 4.46539 4.48193 4.49539 4.50505 4.53076 4.56219 4.56976 4.57476 4.62372 4.62742 4.62901 4.65629 4.68184 4.69293 4.70911 4.73358 4.73450 4.76411 4.77371 4.80331 4.84320 4.88544 4.89058 4.89235 4.90769 4.92074 4.93527 4.95357 4.97552 4.98765 5.00549 5.01042 5.04980 5.06112 5.06775 5.06840 5.10131 5.10857 5.13362 5.16624 5.21313 5.22596 5.31542 5.33710 5.35794 5.36472 5.38756 5.42069 5.42597 5.43385 5.44900 5.46421 5.49950 5.50064 5.52051 5.52549 5.52767 5.54961 5.58731 5.60436 5.63815 5.64254 5.69030 5.69213 5.72248 5.74023 5.74332 5.80112 5.81781 5.84839 5.85651 5.86561 5.89483 5.92461 22.87939 23.31213 23.42570 23.51389 23.55030 23.55834 23.77307 2-A. 0.0 1.0 1.0E-4 0.1138 -1.0E-4 0.9935 0.9935 -0.0 -0.1138 -0.0033 -8.0E-4 0.0041 -0.445 -0.106 0.551 -0.159 -0.038 0.196 -0.148 -0.035 0.184 1 C 13 0.0 1.0 0.0 -0.2395 -0.0 0.9709 0.9709 -0.0 0.2395 -0.0051 -0.0035 0.0086 -0.683 -0.475 1.158 -0.244 -0.169 0.413 -0.228 -0.158 0.386 2 C 13 -0.3585 -0.1612 0.9195 0.0261 0.9829 0.1825 0.9331 -0.0895 0.3482 -0.0163 -0.0117 0.0281 -2.192 -1.577 3.768 -0.782 -0.563 1.345 -0.731 -0.526 1.257 3 C 13 0.8196 0.554 0.1461 0.1137 -0.4072 0.9062 -0.5616 0.7261 0.3967 -0.0133 -0.0015 0.0148 -1.783 -0.198 1.981 -0.636 -0.071 0.707 -0.595 -0.066 0.661 4 C 13 0.0 1.0 -0.0 0.9847 -0.0 0.1741 -0.1741 0.0 0.9847 -0.5571 -0.551 1.1081 -74.753 -73.939 148.693 -26.674 -26.383 53.057 -24.935 -24.664 49.599 5 C 13 0.8196 -0.5541 0.1461 0.1137 0.4072 0.9062 0.5616 0.7261 -0.3968 -0.0133 -0.0015 0.0148 -1.783 -0.198 1.981 -0.636 -0.071 0.707 -0.595 -0.066 0.661 6 C 13 -0.3585 0.1612 0.9195 -0.0261 0.9829 -0.1825 0.9332 0.0895 0.3482 -0.0163 -0.0118 0.0281 -2.192 -1.577 3.769 -0.782 -0.563 1.345 -0.731 -0.526 1.257 7 C 13 0.3743 -3.0E-4 0.9273 1.0E-4 1.0 2.0E-4 0.9273 -0.0 -0.3743 -0.004 -0.0032 0.0071 -2.122 -1.681 3.803 -0.757 -0.6 1.357 -0.708 -0.561 1.269 8 H 1 0.1818 0.2807 0.9424 0.1411 0.941 -0.3075 0.9732 -0.1889 -0.1314 -0.0018 -0.0016 0.0033 -0.942 -0.839 1.781 -0.336 -0.3 0.636 -0.314 -0.28 0.594 9 H 1 0.1818 -0.2806 0.9424 -0.1411 0.941 0.3074 0.9732 0.1889 -0.1315 -0.0018 -0.0016 0.0033 -0.942 -0.839 1.781 -0.336 -0.3 0.636 -0.314 -0.28 0.594 10 H 1 -1.0E-4 1.0 2.0E-4 -0.3618 -2.0E-4 0.9323 0.9323 -0.0 0.3618 -0.0022 -0.0022 0.0044 -1.169 -1.162 2.33 -0.417 -0.414 0.831 -0.39 -0.387 0.777 11 H 1 0.6323 0.6461 -0.4275 0.1337 0.4526 0.8817 0.7631 -0.6146 0.1998 -0.0039 -0.0031 0.0071 -2.095 -1.669 3.765 -0.748 -0.596 1.343 -0.699 -0.557 1.256 12 H 1 0.687 0.7077 -0.1649 -0.4097 0.5646 0.7165 0.6001 -0.4247 0.6779 -0.007 -0.0044 0.0114 -3.734 -2.326 6.06 -1.332 -0.83 2.162 -1.246 -0.776 2.021 13 H 1 0.9185 0.034 -0.3939 0.3902 0.0825 0.917 -0.0637 0.996 -0.0625 -0.0099 -0.0076 0.0175 -5.281 -4.066 9.347 -1.885 -1.451 3.335 -1.762 -1.356 3.118 14 H 1 0.8317 0.5535 0.0446 0.2008 -0.3747 0.9051 -0.5177 0.7438 0.4228 -0.0098 -0.0056 0.0155 -5.239 -3.013 8.252 -1.869 -1.075 2.945 -1.748 -1.005 2.753 15 H 1 0.0 1.0 -0.0 -0.2837 0.0 0.9589 0.9589 -0.0 0.2837 -0.0721 8.0E-4 0.0713 -38.47 0.436 38.034 -13.727 0.156 13.571 -12.832 0.145 12.687 16 H 1 0.8317 -0.5535 0.0447 0.2007 0.3747 0.9051 0.5177 0.7438 -0.4228 -0.0098 -0.0056 0.0155 -5.239 -3.013 8.252 -1.869 -1.075 2.945 -1.748 -1.005 2.753 17 H 1 0.9185 -0.0341 -0.3939 0.3902 -0.0825 0.917 0.0637 0.996 0.0624 -0.0099 -0.0076 0.0175 -5.281 -4.065 9.347 -1.885 -1.451 3.335 -1.762 -1.356 3.118 18 H 1 -0.6323 0.6461 0.4275 0.1337 -0.4526 0.8816 0.7631 0.6146 0.1998 -0.0039 -0.0031 0.0071 -2.095 -1.669 3.765 -0.748 -0.596 1.343 -0.699 -0.557 1.256 19 H 1 0.2179 -0.0000 -0.0752 0.2305 -46.1961 -45.4815 -46.5289 0.0000 0.5662 -0.0000 -0.1273 0.5873 -0.4600 0.0000 0.5662 -0.0000 -0.3294 0.0003 1.4217 0.0864 -0.0002 -0.2993 0.5532 -0.0002 0.0285 -0.0000 -494.9466 -379.0278 -193.2312 -0.0010 7.0512 0.0001 -0.0001 1.5583 0.0001 -140.4634 -121.4540 -98.4929 -0.0003 -2.4387 0.0004 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-N1072 HUILINGS 23-Apr-2024 0 #uwb97xd/def2TZVPP Title Card Required 0 2 Version=ES64L-G16RevA.03 State=2-A HF=-274.5451673 S2=0.754891 S2-1=0. S2A=0.750018 RMSD=4.666e-09 Dipole=-0.0857462,0.0000093,-0.0295669 Quadrupole=-0.0946275,0.4366583,-0.3420308,0.0000123,-0.4209722,0.0000097 PG=C01 [X(C7H13)] 0 -1.816603 0.000004 -0.887665 0 -1.099501 0.000005 0.464303 0 -0.237118 1.254637 0.672704 0 0.989064 1.291535 -0.251146 0 1.739683 -0.000019 -0.25162 0 0.989026 -1.291552 -0.251159 0 -0.237121 -1.254621 0.672735 0 -1.112626 0.000128 -1.734303 0 -2.456876 0.889542 -0.993439 0 -2.4567 -0.889649 -0.993551 0 -1.878007 0.000016 1.246397 0 -0.845344 2.162518 0.52796 0 0.109071 1.270536 1.720035 0 1.652096 2.12479 0.031868 0 0.654464 1.527982 -1.284764 0 2.799209 -0.000027 -0.524256 0 0.654357 -1.527948 -1.284766 0 1.65204 -2.124838 0.0318 0 -0.845357 -2.162505 0.528047 0 0.109101 -1.270475 1.720055