%nprocshared=64 %mem=880000MB %NoSave %Chk=chk.chk %rwf=/scratch2/pbs.187964.ax4-login/rwf # opt b3lyp/6-311g(d,p) empiricaldispersion=gd3bj freq integral=(acc2e=12,grid=ultrafine) sr220_xl_can 0 1 C -2.02164847 0.17882519 -4.31063474 C -0.00000000 0.00000000 -2.79101058 C -3.44334600 3.64133903 -2.11697190 C -3.64620665 1.91612130 -3.99763224 C -4.97513308 3.65475764 -2.00536174 C -1.78480180 1.73980600 -2.49358970 C -3.93165732 0.23809912 -5.94093441 C -5.17525171 1.04484980 -6.31949871 C -2.95488440 2.39395818 -2.86764441 C -1.31028994 0.63621947 -3.21332454 C -2.98077499 4.88124577 -2.90307370 C -4.37241696 -1.19869518 -5.61473858 C -3.19860967 0.81448809 -4.72683458 C -2.98008922 0.21798386 -7.15329483 C -2.87060871 3.71875015 -0.69279408 H -1.65390072 -0.68966188 -4.84672439 H -1.21191089 2.08294102 -1.63731009 H -4.55276429 2.42104034 -4.31158704 H -5.65707604 0.58601536 -7.18674477 H -5.90213517 1.06632987 -5.51602765 H -4.92012975 2.07000901 -6.58584740 H -5.30166568 4.51490007 -1.41690771 H -3.49178880 -0.17811693 -8.02926147 H -3.29301121 4.58780160 -0.18522318 H -4.89581187 -1.63816274 -6.46737706 H -5.05276353 -1.20134767 -4.75872918 H -3.52272569 -1.83527622 -5.37311511 H -3.39660835 4.88062545 -3.90279522 H -3.11609852 2.83669390 -0.10336947 H -2.10993687 -0.40780203 -6.97212150 H -2.63568995 1.22118291 -7.38783406 H -1.78795472 3.83180867 -0.68031989 H -5.46297370 3.73039601 -2.97633281 H -1.89806907 4.90579776 -2.98735792 H -3.30501478 5.80020758 -2.40134143 H -5.33900916 2.75387538 -1.51373393 C 0.85595708 -1.84021152 -4.31063474 C -1.43181910 -4.80269462 -2.11697190 C 0.16369360 -4.11576823 -3.99763224 C -0.67754642 -6.13597046 -2.00536174 C -0.61431529 -2.41558670 -2.49358970 C 1.75962877 -3.52396468 -5.94093441 C 1.68275939 -5.00432435 -6.31949871 C -0.59578640 -3.75598405 -2.86764441 C 0.10416274 -1.45285411 -3.21332454 C -2.73689534 -5.02204975 -2.90307370 C 3.22430895 -3.18727658 -5.61473858 C 0.89393746 -3.17732128 -4.72683458 C 1.30126505 -2.68982490 -7.15329483 C -1.78522775 -4.34539514 -0.69279408 H 1.42421507 -1.08748910 -4.84672439 H -1.19792439 -2.09101613 -1.63731009 H 0.17969971 -5.15332970 -4.31158704 H 2.32103383 -5.19217924 -7.18674477 H 2.02759883 -5.64456393 -5.51602765 H 0.66738449 -5.29596186 -6.58584740 H -1.25918532 -6.84882720 -1.41690771 H 1.90014819 -2.93491934 -8.02926147 H -2.32664713 -5.14573216 -0.18522318 H 3.86659648 -3.42081608 -6.46737706 H 3.56677937 -3.77514774 -4.75872918 H 3.35075868 -2.13313183 -5.37311511 H -2.52844145 -5.38186185 -3.90279522 H -0.89859972 -4.11696743 -0.10336947 H 1.40813535 -1.62335792 -6.97212150 H 0.26026955 -2.89316591 -7.38783406 H -2.42446629 -3.46431855 -0.68031989 H -0.49913086 -6.59627201 -2.97633281 H -3.29951095 -4.09667491 -2.98735792 H -3.37061972 -5.76233055 -2.40134143 H 0.28457854 -6.00065525 -1.51373393 C 1.16569139 1.66138634 -4.31063474 C 4.87516510 1.16135560 -2.11697190 C 3.48251304 2.19964694 -3.99763224 C 5.65267950 2.48121282 -2.00536174 C 2.39911709 0.67578070 -2.49358970 C 2.17202855 3.28586555 -5.94093441 C 3.49249232 3.95947455 -6.31949871 C 3.55067080 1.36202587 -2.86764441 C 1.20612720 0.81663464 -3.21332454 C 5.71767033 0.14080398 -2.90307370 C 1.14810801 4.38597175 -5.61473858 C 2.30467221 2.36283319 -4.72683458 C 1.67882417 2.47184104 -7.15329483 C 4.65583646 0.62664499 -0.69279408 H 0.22968565 1.77715098 -4.84672439 H 2.40983529 0.00807511 -1.63731009 H 4.37306458 2.73228937 -4.31158704 H 3.33604221 4.60616388 -7.18674477 H 3.87453634 4.57823406 -5.51602765 H 4.25274526 3.22595285 -6.58584740 H 6.56085100 2.33392713 -1.41690771 H 1.59164061 3.11303627 -8.02926147 H 5.61965834 0.55793056 -0.18522318 H 1.02921539 5.05897882 -6.46737706 H 1.48598417 4.97649541 -4.75872918 H 0.17196701 3.96840805 -5.37311511 H 5.92504980 0.50123640 -3.90279522 H 4.01469824 1.28027353 -0.10336947 H 0.70180152 2.03115995 -6.97212150 H 2.37542040 1.67198299 -7.38783406 H 4.21242102 -0.36749013 -0.68031989 H 5.96210456 2.86587600 -2.97633281 H 5.19758002 -0.80912284 -2.98735792 H 6.67563450 -0.03787703 -2.40134143 H 5.05443062 3.24677987 -1.51373393 C -2.33077884 -2.35476316 4.72140451 C -2.40813893 -0.64028638 2.51160882 C -0.00000000 0.00000000 2.81618937 C -3.54100003 -3.94227744 6.29974284 C -1.74188072 -2.45705446 7.15618669 C -1.21795372 -0.79721495 3.22892428 C -3.50632077 -2.19255599 3.97810733 C -3.56463718 -1.33837924 2.86342444 C -4.55706280 -1.11779329 0.54504637 C -2.21628451 -3.27201504 5.94243677 C -4.84849143 -1.11661757 2.05696618 C -1.19133843 -1.65482296 4.32022607 C -1.18655793 -4.37494016 5.63022919 C -5.43534303 0.25216541 2.44049841 C -5.89702773 -2.19447947 2.33264814 H -4.38964351 -2.73740243 4.27199327 H -2.41576375 0.04678733 1.66401633 H -0.25588156 -1.77572277 4.86053482 H -3.41116084 -4.56940531 7.18537366 H -6.76988787 -2.02674298 1.70053506 H -4.31788936 -3.20839342 6.52749593 H -3.91039332 -4.57897129 5.49583823 H -1.65730655 -3.09269018 8.03806724 H -1.09440991 -5.06170776 6.46777207 H -1.49496529 -4.95084721 4.75576594 H -0.77362681 -1.98545780 6.98989599 H -5.48881901 -0.97490675 -0.00681092 H -0.19846333 -3.96284347 5.42514337 H -2.45044590 -1.66229238 7.39190045 H -5.51506866 -3.18931398 2.11127935 H -6.35109984 0.45100127 1.87495376 H -6.24021409 -2.18773913 3.36923739 H -4.72511104 1.05007164 2.23620909 H -4.12097100 -2.06401951 0.23620363 H -3.87911546 -0.32668296 0.24353309 H -5.68328414 0.28471513 3.49913668 C 3.20467414 -0.84113211 4.72140451 C 1.75857374 -1.76536630 2.51160882 C 5.18461242 -1.09545726 6.29974284 C 2.99881194 -0.27998573 7.15618669 C 1.29938525 -0.65617139 3.22892428 C 3.65196957 -1.94028486 3.97810733 C 2.94138901 -2.41787674 2.86342444 C 3.24656879 -3.38763550 0.54504637 C 3.94179041 -0.28335117 5.94243677 C 3.39126489 -3.64060797 2.05696618 C 2.02878794 -0.20431786 4.32022607 C 4.38208828 1.15988077 5.63022919 C 2.49928986 -4.83322785 2.44049841 C 4.84898884 -4.00973609 2.33264814 H 4.56548180 -2.43284158 4.27199327 H 1.16736286 -2.11550645 1.66401633 H 1.66576181 0.66626145 4.86053482 H 5.66280150 -0.66944929 7.18537366 H 5.14015485 -4.84952339 1.70053506 H 4.93749488 -2.13520517 6.52749593 H 5.92070212 -1.09701431 5.49583823 H 3.50700154 0.11107551 8.03806724 H 4.93077246 1.58306709 6.46777207 H 5.03504210 1.18074568 4.75576594 H 2.10627030 0.32274843 6.98989599 H 3.58870352 -4.26600332 -0.00681092 H 3.53115478 1.80954745 5.42514337 H 2.66481038 -1.29100221 7.39190045 H 5.51956126 -3.18153257 2.11127935 H 2.78497137 -5.72571443 1.87495376 H 5.01474471 -4.31031436 3.36923739 H 1.45316681 -4.61710202 2.23620909 H 3.84797882 -2.53685582 0.23620363 H 2.22247347 -3.19607105 0.24353309 H 2.59507153 -5.06422601 3.49913668 C -0.87389530 3.19589527 4.72140451 C 0.64956520 2.40565268 2.51160882 C -1.64361239 5.03773470 6.29974284 C -1.25693122 2.73704019 7.15618669 C -0.08143154 1.45338633 3.22892428 C -0.14564880 4.13284086 3.97810733 C 0.62324817 3.75625597 2.86342444 C 1.31049401 4.50542880 0.54504637 C -1.72550589 3.55536621 5.94243677 C 1.45722654 4.75722553 2.05696618 C -0.83744951 1.85914082 4.32022607 C -3.19553035 3.21505939 5.63022919 C 2.93605317 4.58106244 2.44049841 C 1.04803889 6.20421556 2.33264814 H -0.17583829 5.17024401 4.27199327 H 1.24840089 2.06871911 1.66401633 H -1.40988025 1.10946132 4.86053482 H -2.25164066 5.23885460 7.18537366 H 1.62973303 6.87626637 1.70053506 H -0.61960553 5.34359858 6.52749593 H -2.01030880 5.67598560 5.49583823 H -1.84969499 2.98161467 8.03806724 H -3.83636255 3.47864066 6.46777207 H -3.54007681 3.77010153 4.75576594 H -1.33264349 1.66270937 6.98989599 H 1.90011549 5.24091007 -0.00681092 H -3.33269145 2.15329602 5.42514337 H -0.21436448 2.95329459 7.39190045 H -0.00449260 6.37084655 2.11127935 H 3.56612847 5.27471317 1.87495376 H 1.22546938 6.49805349 3.36923739 H 3.27194424 3.56703038 2.23620909 H 0.27299217 4.60087533 0.23620363 H 1.65664199 3.52275402 0.24353309 H 3.08821260 4.77951088 3.49913668 F -0.00000000 0.00000000 1.05618937 H -0.00000000 0.00000000 -1.03101060 18,127