Gaussian 16 18-Oct-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 19 19 (5D, 7F) def2QZVP RM06L def2QZVP SP #p gfinput gfprint scf(maxcyc=500,XQC) nosymm m06l/def2qzvp integral(superfine) sp guess=read scrf(smd,solvent=chloroform) geom=checkpoint 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1097 AuxInfo=1/0/N:1;2;3;4;5;6;13;14;16;12;19;7;8;9;10;11;15;17;18/rA:19nC0C0C0C0C0C0H0H0H0H0H0N0C0C0H0C0H0H0N0/rB:;;;;;;;;;;;;;;;;;;/rC:-2.4668,1.2166,-.1046;-1.0796,1.1913,-.1014;-.4152,-.0303,.0032;-1.1413,-1.2163,.1094;-2.5294,-1.1755,.0966;-3.1997,.0376,-.0106;-2.9788,2.1697,-.1861;-.4919,2.097,-.1743;-.6311,-2.1662,.2189;-3.0878,-2.1018,.181;-4.2838,.0641,-.0164;.9995,-.0526,.0012;1.8248,-1.1262,-.1631;3.112,-.6527,-.0975;1.4403,-2.1187,-.3311;2.9662,.7314,.1082;4.0207,-1.2249,-.1918;3.7358,1.4817,.2195;1.6934,1.0988,.1669; g16 Output=1PhPz_optbbt_qzsolv_CHCl3.log nprocshared=5 mem=10GB oldchk=1PhPz_optbbt chk=1PhPz_optbbt_qzsolv_CHCl3 #p gfinput gfprint scf(maxcyc=500,XQC) nosymm m06l/def2qzvp integral(s 1/29=2,38=1,172=1/1 2/12=2,15=1,40=1/2 3/5=45,7=101,11=2,14=-4,24=110,25=1,30=1,70=32201,72=7,74=-53,75=-7,116=-2/1,2,3 4/5=1/1 5/5=2,7=500,8=3,13=1,38=6,53=7/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 1-phenylpyrazole Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 12 12 12 12 12 12 1 1 1 1 1 14 12 12 1 12 1 1 14 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 14.0030740 0 0 0 0 0 0 1 1 1 1 1 2 0 0 1 0 1 1 2 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 4.5500000 (Enter /opt/software/gaussian/g16/l101.exe) 0.10000e-02 0.10000e-05 F 19 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. PCM SMD-Coulomb. Total charges None On-the-fly selection Chloroform 4.711300 2.090627 0.000000 1.387406 0.000000 2.403242 1.394551 0.000000 2.778872 2.417634 1.394665 0.000000 2.401400 2.782602 2.406257 1.388798 0.000000 1.391399 2.415354 2.785384 2.413314 1.390167 0.000000 1.084970 2.138069 3.383499 3.863827 3.387089 2.150645 0.000000 2.163355 1.082115 2.136058 3.388236 3.864449 3.405861 2.488005 0.000000 3.862384 3.402461 2.157604 1.083753 2.144741 3.392248 4.947315 4.283552 0.000000 3.388069 3.867403 3.386035 2.139631 1.084838 2.150909 4.288620 4.949174 2.457775 0.000000 2.153450 3.397672 3.869765 3.395687 2.151105 1.084382 2.482964 4.305294 4.286205 2.482049 0.000000 3.692868 2.424989 1.414849 2.438995 3.704453 4.200179 4.560770 2.622169 2.678351 4.575690 5.284555 0.000000 4.889747 3.716180 2.499192 2.979880 4.362180 5.159759 5.825604 3.969350 2.694259 5.020271 6.225141 1.364043 0.000000 5.883600 4.579254 3.583042 4.295383 5.668850 6.349896 6.713495 4.533669 4.049884 6.372905 7.430804 2.198256 1.373087 0.000000 5.142085 4.166410 2.813535 2.769951 4.102536 5.126607 6.159540 4.640053 2.143697 4.556916 6.134195 2.138598 1.077623 2.235742 0.000000 5.458776 4.077278 3.467707 4.545850 5.817037 6.205949 6.123609 3.728687 4.620497 6.684496 7.281658 2.119920 2.197030 1.406802 3.262612 0.000000 6.932205 5.644368 4.598004 5.170689 6.556574 7.332147 7.779179 5.603400 4.763793 7.171981 8.405676 3.246364 2.198284 1.077985 2.734374 2.242491 0.000000 6.216685 4.834806 4.423040 5.574639 6.806461 7.087944 6.761921 4.290323 5.690047 7.707334 8.147253 3.144659 3.255613 2.246079 4.305266 1.080525 2.752375 0.000000 4.170682 2.787483 2.397440 3.660360 4.796787 5.009963 4.806320 2.426551 4.008277 5.753529 6.068778 1.354511 2.253152 2.269345 3.265686 1.326109 3.308234 2.078643 0.000000 3.5772072 0.7301197 0.6090169 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 7 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1063 1062 1062 1063 1063 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -457.352721783881 -457.377413392457 -0.024691608576 -457.400141546790 -0.022728154333 -457.400608352214 -0.000466805423 -457.402131268960 -0.001522916746 -457.402141357679 -0.000010088719 -457.402146233571 -0.000004875892 -457.402147579153 -0.000001345581 -457.402147658746 -0.000000079593 -457.402147701329 -0.000000042583 -457.402147701804 -0.000000000474 -457.402147703180 -0.000000001377 -457.402147703213 -0.000000000033 -457.402147703226 -0.000000000013 -457.402147703227 -0.000000000001 -457.402147703 15 4.552688502750e+02 -2.159515947982e+03 6.985872313545e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1342177280 LenX= 1339865966 LenY= 1338715710 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT8735.100S 2024-10-18T16:41:30.000 -10.05737 -10.05562 -10.05442 -10.05247 -10.05051 -10.04506 -1.01780 -0.84108 -0.79191 -0.75238 -0.71619 -0.69874 -0.59777 -0.58871 -0.54794 -0.53142 -0.50984 -0.46085 -0.43114 -0.42555 -0.41769 -0.39130 -0.38925 -0.38704 -0.35954 -0.34453 -0.32724 -0.31355 -0.27213 -0.26349 -0.24040 -0.23233 -0.20781 -0.05348 -0.03666 0.00721 0.03326 0.03814 0.05183 0.05906 0.07007 0.07834 0.09180 0.09911 0.10275 0.11725 0.12495 0.12799 0.13164 0.14719 0.15292 0.15448 0.15678 0.16651 0.17300 0.17914 0.18949 0.19033 0.19621 0.20120 0.20612 0.22457 0.23099 0.24321 0.24563 0.25490 0.25747 0.26096 0.26318 0.27458 0.28298 0.28682 0.29565 0.29715 0.29960 0.30970 0.31170 0.31733 0.32371 0.33468 0.33731 0.34835 0.35683 0.36353 0.36897 0.37059 0.38119 0.38614 0.39676 0.40638 0.41158 0.41920 0.42151 0.42838 0.43759 0.44990 0.45523 0.47104 0.47534 0.47785 0.48599 0.49979 0.50738 0.51687 0.52065 0.53076 0.54419 0.55086 0.56256 0.57086 0.57596 0.58741 0.59948 0.60851 0.61257 0.63313 0.63998 0.64728 0.65900 0.66994 0.67532 0.68476 0.70040 0.71228 0.71686 0.71897 0.72189 0.73025 0.73675 0.73953 0.74509 0.74721 0.75294 0.75594 0.76446 0.78243 0.78793 0.79098 0.80372 0.81614 0.82475 0.83031 0.84348 0.85131 0.85746 0.86494 0.86742 0.88233 0.89336 0.89507 0.90457 0.91126 0.91685 0.91985 0.93285 0.93503 0.94527 0.95029 0.95754 0.96452 0.97555 0.99518 0.99879 1.00410 1.01361 1.02376 1.02825 1.03420 1.04157 1.05362 1.05933 1.06072 1.08325 1.09640 1.09794 1.11234 1.11948 1.12973 1.14018 1.14842 1.15035 1.15597 1.16193 1.17948 1.18578 1.19706 1.21250 1.22333 1.24183 1.25648 1.26398 1.27907 1.29954 1.30924 1.33089 1.33299 1.34874 1.35821 1.37793 1.38638 1.41460 1.42823 1.44374 1.45010 1.45697 1.46206 1.48432 1.49066 1.52072 1.53295 1.54415 1.56136 1.58010 1.58984 1.59482 1.60329 1.61312 1.62636 1.63275 1.63840 1.65408 1.67374 1.68697 1.70159 1.71928 1.73046 1.74628 1.75271 1.76429 1.77490 1.78141 1.78855 1.79936 1.80787 1.82754 1.84137 1.84221 1.85971 1.86035 1.87594 1.88368 1.89354 1.90338 1.90872 1.92195 1.92983 1.94603 1.96050 1.97004 1.97786 1.97963 1.98694 2.01093 2.01528 2.02080 2.02888 2.03677 2.04744 2.05091 2.05924 2.06183 2.07699 2.08635 2.09782 2.10644 2.12307 2.12978 2.14172 2.15224 2.15840 2.17218 2.17562 2.18598 2.19291 2.20102 2.21189 2.22312 2.22998 2.24248 2.25931 2.26874 2.27759 2.28465 2.29288 2.30350 2.31143 2.31956 2.33715 2.34516 2.35861 2.36463 2.37082 2.38745 2.39809 2.40928 2.41711 2.43576 2.45122 2.45895 2.46213 2.48013 2.48497 2.49436 2.49940 2.50794 2.51741 2.52697 2.52963 2.53532 2.53735 2.54913 2.55813 2.56841 2.57602 2.58274 2.59695 2.60569 2.61471 2.62641 2.63283 2.63883 2.64428 2.65453 2.66751 2.66990 2.67491 2.68552 2.69510 2.70378 2.71525 2.72300 2.72810 2.74239 2.74963 2.76575 2.77541 2.78370 2.78934 2.80931 2.81729 2.82288 2.83007 2.84363 2.84481 2.85451 2.86961 2.87485 2.88143 2.88490 2.89740 2.92058 2.93240 2.94673 2.96119 2.97869 3.03092 3.04082 3.04523 3.05643 3.06155 3.08660 3.09477 3.10296 3.12541 3.14137 3.16547 3.17543 3.18481 3.19122 3.21358 3.23438 3.23659 3.25663 3.26258 3.26639 3.28207 3.29547 3.29943 3.31641 3.33258 3.36976 3.39942 3.41130 3.42104 3.42456 3.44086 3.44169 3.46479 3.47452 3.47928 3.49192 3.50416 3.51692 3.52876 3.54026 3.54502 3.56418 3.58258 3.58802 3.59546 3.60690 3.62284 3.63788 3.64793 3.66159 3.67713 3.68815 3.69894 3.70559 3.74594 3.75712 3.78239 3.78897 3.80012 3.81702 3.84488 3.86559 3.88495 3.92917 3.93254 3.94380 3.96629 3.97340 4.00618 4.02473 4.06018 4.11419 4.14151 4.14297 4.16271 4.17578 4.19872 4.21130 4.22351 4.25431 4.27523 4.27846 4.29574 4.30640 4.31578 4.36539 4.38064 4.40462 4.42537 4.45093 4.52032 4.53651 4.59622 4.60673 4.64075 4.65810 4.67075 4.70058 4.71497 4.76699 4.78842 4.80665 4.85629 4.87971 4.91316 4.95421 4.98113 4.98321 5.02682 5.04506 5.06498 5.07713 5.09039 5.10596 5.11493 5.11633 5.13457 5.16077 5.21461 5.22192 5.22936 5.25872 5.26237 5.27688 5.29796 5.31101 5.32099 5.33490 5.35575 5.36966 5.39692 5.43729 5.45129 5.46446 5.47815 5.51199 5.52156 5.52341 5.53777 5.54366 5.54944 5.56027 5.56488 5.58523 5.58679 5.60264 5.62277 5.64199 5.64859 5.65756 5.67238 5.67991 5.69208 5.70454 5.70705 5.72724 5.77124 5.78693 5.79061 5.81382 5.82893 5.84437 5.86141 5.86587 5.90543 5.92305 5.93098 5.93989 5.94815 5.95594 5.96219 5.97750 5.98490 5.99384 6.03638 6.05073 6.06288 6.07435 6.08218 6.09791 6.10674 6.10943 6.13035 6.14566 6.15539 6.17836 6.17887 6.18559 6.21533 6.22472 6.23879 6.24994 6.26158 6.26778 6.27493 6.28631 6.29202 6.30348 6.31314 6.32231 6.33121 6.33932 6.34903 6.35712 6.36244 6.36838 6.38224 6.39410 6.40122 6.41277 6.42978 6.43918 6.44188 6.44995 6.45198 6.46214 6.47042 6.48349 6.49945 6.50559 6.51315 6.52609 6.53137 6.54116 6.55444 6.56313 6.56752 6.57108 6.58427 6.58840 6.60359 6.62287 6.64001 6.64671 6.66143 6.67386 6.68880 6.70514 6.72285 6.73224 6.74567 6.74972 6.75521 6.76584 6.77706 6.79152 6.81169 6.82020 6.82804 6.85055 6.86709 6.87908 6.88704 6.90524 6.91034 6.91431 6.93942 6.94193 6.95074 6.96341 6.97619 6.99754 7.01619 7.03005 7.03537 7.07203 7.08061 7.11472 7.13547 7.15703 7.16395 7.17525 7.19422 7.21766 7.21790 7.23414 7.24678 7.25373 7.26412 7.29271 7.31934 7.33464 7.35274 7.39488 7.40340 7.41072 7.43150 7.46415 7.46749 7.48102 7.50537 7.51389 7.56934 7.59258 7.61840 7.63117 7.63773 7.64195 7.66715 7.67251 7.67295 7.68334 7.71271 7.73288 7.74474 7.76657 7.78545 7.79269 7.79725 7.80800 7.84637 7.88591 7.90624 7.92169 7.93940 7.94497 7.95678 7.97208 7.99954 8.01046 8.03739 8.06555 8.08468 8.10648 8.13005 8.14932 8.15753 8.17265 8.17674 8.19073 8.20323 8.21910 8.22649 8.25469 8.26860 8.28576 8.29859 8.31213 8.35287 8.36474 8.37385 8.37976 8.40351 8.42367 8.43237 8.44369 8.45863 8.46293 8.48084 8.49828 8.51530 8.51982 8.52895 8.53849 8.54218 8.54846 8.55482 8.56426 8.57599 8.57807 8.58469 8.58983 8.59618 8.60609 8.61265 8.62505 8.64713 8.65487 8.65796 8.68162 8.68868 8.70002 8.70800 8.71283 8.72886 8.74188 8.75720 8.79021 8.79891 8.82025 8.83638 8.84940 8.86155 8.87140 8.87687 8.88081 8.90151 8.93066 8.94183 8.95140 8.96225 8.97337 9.00440 9.02065 9.03189 9.05112 9.06975 9.08493 9.09767 9.17523 9.19362 9.21615 9.25873 9.27197 9.30868 9.31259 9.33021 9.33695 9.36942 9.38650 9.41504 9.42667 9.48286 9.51307 9.56907 9.58530 9.62247 9.69405 9.69770 9.71473 9.74603 9.78128 9.80407 9.81011 9.82281 9.84491 9.86035 9.87791 9.92743 9.94956 9.97034 10.01720 10.02158 10.05397 10.08283 10.08509 10.18302 10.19989 10.22385 10.25378 10.27864 10.28217 10.30451 10.32736 10.35242 10.37470 10.40027 10.42863 10.47435 10.53906 10.57157 10.58579 10.61606 10.64766 10.66522 10.70056 10.75738 10.79124 10.81162 10.89243 10.98706 10.98931 11.08080 11.11457 11.17657 11.22801 11.27082 11.30838 11.34251 11.80197 11.92906 11.98742 12.03890 12.25691 12.28940 12.34786 12.62695 12.71052 12.78553 12.90633 12.93996 13.00816 13.06489 13.22908 13.32511 28.10818 28.58284 28.67790 28.79808 29.13563 29.17739 29.29611 29.45275 29.63704 37.93095 38.16069 148.86435 149.30184 149.40946 149.52900 149.84436 149.86861 149.98115 150.14466 150.34513 199.18419 199.41527 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C C C C C C H H H H H N C C H C H H N -0.223354 0.077338 -0.459416 0.067933 -0.219118 -0.110119 0.195874 0.188624 0.183708 0.195621 0.191799 0.101542 -0.016868 -0.494152 0.282603 0.046360 0.254535 0.283756 -0.546666 -0.00000 -0.5334 -2.3697 -0.3690 2.4568 -53.0736 -57.5970 -67.7609 -2.5429 -0.5037 -0.4270 6.4035 1.8802 -8.2837 -2.5429 -0.5037 -0.4270 11.7842 -8.6916 0.4005 -2.7778 -0.1596 -0.2208 3.3981 0.7572 -1.6491 2.8077 -1675.7291 -420.3224 -78.3038 9.5105 0.0456 -6.5558 -1.9583 0.3588 0.1400 -352.2618 -369.0937 -97.0311 2.2734 -2.6747 2.5167 GINC-NODE003 QSB14101 2024-10-18T00:00:00.000 0 1-phenylpyrazole 0 1 Version=ES64L-G16RevC.01 HF=-457.4021477 RMSD=9.993e-10 Dipole=-0.2098507,-0.9322978,-0.1451579 Quadrupole=4.7608795,1.397864,-6.1587435,-1.8905826,-0.3744626,-0.317454 PG=C01 [X(C9H8N2)] 0 -2.46679761 1.2166191406 -0.104643317 0 -1.0796258142 1.191304071 -0.1014444579 0 -0.4151868975 -0.0303132904 0.0031739754 0 -1.1412516958 -1.2163315522 0.10938349 0 -2.5293911284 -1.1755157532 0.0965919245 0 -3.1997075861 0.0376444724 -0.0105598208 0 -2.9788125263 2.1696978777 -0.1861392617 0 -0.4918986654 2.0969774236 -0.1742872343 0 -0.6311130965 -2.1662169193 0.2189189192 0 -3.0877501239 -2.1017914214 0.1809792133 0 -4.2837503646 0.0641287101 -0.0163580742 0 0.9994852751 -0.0526143536 0.0012076859 0 1.8247713407 -1.1261655973 -0.1631220903 0 3.1119574848 -0.6526550449 -0.0974832412 0 1.4402657687 -2.1187350546 -0.3311458383 0 2.9662018994 0.7313785394 0.1081832937 0 4.0206511596 -1.2248716882 -0.1917952495 0 3.735772126 1.4816516693 0.219474999 0 1.6933661157 1.0988064277 0.1669198417