! CAM-B3LYP D3 def2-TZVP def2/J def2-TZVP/C RIJCOSX tightSCF noautostart miniprint nopop %maxcore 320000 %pal nprocs 256 end %tddft nroots 5 TDA false DoNTO true end * xyz 0 1 C 1.98165603 4.84129737 1.36511922 C 29.51413092 13.47432244 3.74700763 C 3.38349110 4.72093127 1.26034728 C 28.10940239 13.57974666 3.63500961 C 4.17182225 5.84626113 1.04789429 C 27.33710311 12.46516779 3.34339475 C 3.58931605 7.12016322 0.92937770 C 27.92638769 11.20107960 3.15138821 C 2.18999218 7.23710620 1.00592126 C 29.32589259 11.09700286 3.26183284 C 1.39766445 6.11349821 1.20709748 C 30.10667479 12.20609410 3.55291684 C 4.43691373 8.31790657 0.72575418 C 27.10056450 10.02130519 2.85454359 N 3.83268223 9.50262588 0.58735665 N 27.71176753 8.83540713 2.69469989 C 4.63443253 10.56739142 0.41730907 C 26.92035870 7.78638256 2.44536556 N 5.97529025 10.48349038 0.39505284 N 25.58523539 7.86327488 2.35107688 C 6.49784563 9.26139362 0.54321903 C 25.05272714 9.08240116 2.51163273 N 5.76658567 8.14970748 0.70294973 N 25.76965337 10.18241806 2.76286247 C 4.01350300 11.88966055 0.24985096 C 27.55105158 6.45863740 2.26219697 C 4.80133972 13.04078724 0.05992939 C 26.75737621 5.31709801 2.04813557 C 4.21959137 14.29024198 -0.09665676 C 27.34322131 4.06706147 1.89808552 C 2.81461456 14.44014246 -0.06953081 C 28.74463260 3.92437777 1.91839957 C 2.02302809 13.28506185 0.12098451 C 29.54092492 5.06746317 2.13983942 C 2.61395986 12.03977395 0.27607232 C 28.94814079 6.31409862 2.31393468 C 7.97319951 9.12654787 0.54536130 C 23.58105854 9.21709462 2.40237665 C 8.57469700 7.86000193 0.65688350 C 22.96664560 10.47683049 2.51433796 C 9.95803716 7.73254165 0.66510254 C 21.58551021 10.59866552 2.42176903 C 10.78239520 8.87296943 0.60194308 C 20.77749607 9.46813644 2.19022077 C 10.17983201 10.14151600 0.46908364 C 21.39401636 8.20200183 2.09726237 C 8.79464844 10.26174387 0.43730306 C 22.77509628 8.08304842 2.19934235 N 1.12791050 3.75884878 1.58830234 N 30.28659499 14.58322954 4.00168398 C 1.49144752 2.76867783 2.31315594 C 0.62041814 1.60879749 2.52062231 C -0.66636492 1.54793153 1.95835438 C 1.04710288 0.52014639 3.30485474 N 2.23263562 15.67112817 -0.26089155 N 29.26783430 2.64075696 1.76141009 C 30.35252531 2.43040547 1.11705449 C 30.91960169 1.08226921 1.00739140 C 32.08592913 0.84221779 0.25680441 C 30.30968943 -0.01410691 1.64106144 N 12.16496526 8.68346822 0.64470261 N 19.39777823 9.66801141 2.10559737 C 12.92178445 9.51023605 1.26206404 C 18.65352691 8.90123294 1.40087206 C 14.37872761 9.35353265 1.27765866 C 17.19894966 9.07269125 1.36398880 C 15.18981518 10.25015637 2.00027919 C 16.38830633 8.18035727 0.63532429 C 16.56703234 10.12223115 2.05379920 C 15.01043223 8.30406920 0.58770964 F 2.27539299 0.55701251 3.84738356 F 14.60250436 11.26183340 2.66014865 F 16.97617425 7.17082372 -0.02727589 C -1.46794674 0.44265576 2.19008747 C -1.04164946 -0.64385098 2.97565418 C 0.24569094 -0.58576830 3.53353684 C 30.85875652 -1.27861159 1.51291070 C 32.02257208 -1.51888770 0.75983325 C 32.63372741 -0.42367688 0.12809137 C -1.91984147 -1.80345266 3.20643330 N -1.55165934 -2.78776349 3.92288670 C -2.45773312 -3.89065339 4.10983045 C 32.57763091 -2.87768379 0.63665674 N 33.62620428 -3.11252282 -0.04378100 C 34.11432845 -4.46446056 -0.12632901 F -2.69774738 0.40673238 1.64974591 F 32.68537654 1.87588787 -0.35722733 F 30.25865589 -2.31219597 2.12744194 H 3.85003373 3.73538696 1.32073657 H 27.63200821 14.55289214 3.78041784 H 5.25555394 5.75921657 0.96633777 H 26.25318138 12.55206840 3.26206327 H 1.74271233 8.22567715 0.90014352 H 29.78852869 10.12022743 3.11670966 H 0.31016656 6.19131262 1.26285342 H 31.19259947 12.10437086 3.63370662 H 5.88615009 12.93167817 0.03891124 H 25.67406803 5.43375007 2.01586374 H 4.84924411 15.17198415 -0.24541807 H 26.73545611 3.17246153 1.74980525 H 0.93373058 13.38005993 0.14327168 H 30.62617429 4.96473107 2.20828290 H 1.99789671 11.15223535 0.42385056 H 29.55695348 7.19974559 2.49843746 H 7.93219096 6.98243930 0.73034858 H 23.59600231 11.35084605 2.68312325 H 10.43476519 6.75337972 0.74055280 H 21.09587490 11.56977679 2.51633285 H 10.80718378 11.02920039 0.36266446 H 20.78194457 7.30621750 1.97379616 H 8.32193944 11.23834262 0.32911400 H 23.25638647 7.10704726 2.13281779 H 31.23937668 14.44238557 4.31213807 H 29.83254736 15.40924771 4.36985345 H 2.46342295 2.74213228 2.83453433 H -1.01959634 2.38011548 1.34839513 H 1.26122466 15.78876481 -0.00323976 H 2.80881152 16.49628619 -0.15610721 H 30.90072957 3.23642823 0.59940614 H 29.40371594 0.14786968 2.22614825 H 12.51979324 10.36636225 1.83014455 H 19.05924436 8.08386696 0.78135982 H 17.17556767 10.82457214 2.62455218 H 14.40169555 7.59592977 0.02425893 H 0.59622999 -1.41807533 4.14496446 H 33.53659286 -0.58838732 -0.46120316 H -2.91342863 -1.76370415 2.72114522 H -2.64622278 -4.03205385 5.18833832 H -1.98024854 -4.82157612 3.75746617 H -3.43103184 -3.77137894 3.59097510 H 32.02654275 -3.67612786 1.16866329 H 34.15924997 -4.77415282 -1.18503800 H 33.50459040 -5.20212380 0.43467657 H 35.15181502 -4.50388715 0.24888772 *