Gaussian 16 20-Jun-2026 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 28 28 44 44 596 (5D, 7F) def2TZVPP 78 C1[X(C12H16)] UwB97XD def2TZVPP Stability #p uwb97xd/def2TZVPP stable=opt guess=(mix,always) Int=UltraFine 144.1284 0 1 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;22;25;26;4;5;6;7;9;10;12;13;14;17;20;21;23;24;27;28/rA:28nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0H0H0C0H0H0C0C0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4818,1.3579,-.2697;2.1334,-1.057,.2488;3.1402,-.0735,-.4282;2.391,1.8803,-1.2327;3.0621,1.9936,.4171;3.3121,-.3279,-1.4859;4.1142,-.1224,.0823;1.5394,-.147,1.3361;.6842,-.5961,1.8633;2.2735,.2106,2.074;.8612,-1.2362,-.6264;.158,-1.9443,-.1522;1.0673,-1.6095,-1.642;2.6012,-2.0013,.5697;1.1506,.9008,.2986;.3836,.2202,-.6723;.2402,.6832,-1.6541;-3.2892,.0054,.2501;-2.1735,-.3796,1.217;-2.0492,-1.4448,1.4385;-1.9914,.2838,2.0688;-2.689,-.772,-.9161;-2.5852,-1.8557,-.7976;-2.962,-.4531,-1.9274;-1.7327,.1089,-.1427;-2.6304,1.3212,-.1506;-2.4671,2.0665,.6344;-2.9013,1.742,-1.1244; /opt/g16/c02-avx2/g16/g16 /opt/g16/c02-avx2/g16/l1.exe "/fast/scratch/foo/job_745_ABO_H-TS_stableSP/Gau-61378.inp" -scrdir="/fast/scratch/foo/job_745_ABO_H-TS_stableSP/" nproc=64 mem=480GB #p uwb97xd/def2TZVPP stable=opt guess=(mix,always) Int=UltraFine 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=-58,75=-5,116=2/1,2,3 4/13=-1/1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 8/6=1,10=90,11=11/1 9/8=-3,42=1,46=1/14 5/5=2,8=3,17=40,38=5/8(-2) 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Title Card Required 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 12 12 12 1 1 1 1 12 1 1 12 1 1 1 12 12 1 12 12 1 1 12 1 1 12 12 1 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 0 0 0 1 1 1 1 0 1 1 0 1 1 1 0 0 1 0 0 1 1 0 1 1 0 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /opt/g16/c02-avx2/g16/l101.exe) 0.10000e-02 0.10000e-05 F 672 A 596 A 884 672 698.6168281773 28 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 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. One-electron integral symmetry used in STVInt Grimme-D2 -0.0213737098 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;22;25;26;4;5;6;7;9;10;12;13;14;17;20;21;23;24;27;28/rA:28nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0H0H0C0H0H0C0C0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4818,1.3579,-.2697;2.1334,-1.057,.2488;3.1401,-.0735,-.4282;2.391,1.8803,-1.2327;3.0621,1.9936,.4171;3.3121,-.3279,-1.4859;4.1142,-.1224,.0823;1.5394,-.147,1.3361;.6842,-.5961,1.8633;2.2735,.2106,2.074;.8612,-1.2362,-.6264;.158,-1.9443,-.1522;1.0673,-1.6095,-1.642;2.6012,-2.0013,.5697;1.1506,.9008,.2986;.3836,.2202,-.6723;.2402,.6832,-1.6541;-3.2892,.0055,.2501;-2.1735,-.3796,1.217;-2.0492,-1.4448,1.4385;-1.9914,.2838,2.0688;-2.689,-.772,-.9161;-2.5852,-1.8557,-.7976;-2.962,-.4531,-1.9274;-1.7327,.1089,-.1427;-2.6304,1.3212,-.1506;-2.4671,2.0665,.6344;-2.9013,1.742,-1.1244; 0.000000 2.494364 0.000000 1.583496 1.561797 0.000000 1.099320 3.299801 2.241766 0.000000 1.101157 3.193246 2.234573 1.784643 0.000000 2.238450 2.220388 1.101393 2.405936 3.012182 0.000000 2.231619 2.196532 1.100802 2.951150 2.386723 1.773394 0.000000 2.394010 1.537216 2.383386 3.381392 2.783060 3.337486 2.863947 0.000000 3.405728 2.217896 3.399380 4.316360 3.801663 4.265541 3.893740 1.100458 0.000000 2.617760 2.226578 2.663239 3.706224 2.558627 3.747228 2.732400 1.100584 1.794710 0.000000 3.079456 1.554524 2.566113 3.524300 4.045328 2.751479 3.510672 2.344712 2.576735 3.373418 0.000000 4.039575 2.202346 3.531211 4.558643 4.925944 3.786785 4.361859 2.711734 2.481260 3.751634 1.104846 0.000000 3.562217 2.239829 2.851178 3.754772 4.604480 2.589521 3.803664 3.351224 3.668894 4.310004 1.101496 1.777217 0.000000 3.464539 1.101608 2.236698 4.284786 4.024275 2.744306 2.461087 2.270028 2.706028 2.694905 2.245771 2.548262 2.719884 0.000000 1.517819 2.191146 2.331436 2.200640 2.205008 3.060389 3.142686 1.524938 2.215087 2.211198 2.346535 3.046796 3.174019 3.255708 0.000000 2.420472 2.354027 2.782874 2.664497 3.392063 3.088407 3.821539 2.346161 2.680707 3.333797 1.533456 2.237523 2.180753 3.375709 1.412153 0.000000 2.719691 3.199028 3.238125 2.497365 3.737717 3.238408 4.321160 3.364344 3.769122 4.272827 2.264132 3.027593 2.437417 4.210288 2.165516 1.094942 0.000000 5.950042 5.525642 6.465480 6.162665 6.657308 6.833818 7.406373 4.951547 4.330371 5.857663 4.419883 3.980689 5.016678 6.230985 4.529450 3.792921 4.067138 0.000000 5.186534 4.465993 5.570890 5.651773 5.803730 6.115499 6.394400 3.722055 2.937846 4.567094 3.652521 3.123847 4.493235 5.083895 3.678648 3.235405 3.898517 1.525754 0.000000 5.594888 4.365733 5.682819 6.156891 6.244336 6.208279 6.447897 3.817443 2.893486 4.672250 3.574561 2.766083 4.385108 4.763421 4.127989 3.625816 4.397067 2.247936 1.095131 0.000000 5.160548 4.703571 5.717976 5.714392 5.584777 6.413789 6.433456 3.631654 2.824047 4.265528 4.208500 3.810062 5.168180 5.344177 3.658775 3.627439 4.358845 2.251535 1.094880 1.840845 0.000000 5.629465 4.969209 5.891051 5.739460 6.519288 6.044347 6.906636 4.831360 4.374269 5.876417 3.592061 3.172158 3.916371 5.630634 4.360771 3.238005 3.352946 1.524693 2.229291 2.531018 3.242043 0.000000 6.023295 4.898766 6.007698 6.237772 6.941529 6.130714 6.975698 4.948194 4.399541 6.010207 3.505806 2.819464 3.756949 5.365557 4.770363 3.624777 3.893903 2.248766 2.531186 2.335849 3.625742 1.095028 0.000000 5.971769 5.573406 6.295032 5.880653 6.911781 6.290781 7.363432 5.568326 5.261583 6.622822 4.113672 3.886987 4.201650 6.291315 4.868425 3.636128 3.408751 2.249145 3.242542 3.625704 4.177840 1.094955 1.839972 0.000000 4.397471 4.056934 4.884583 4.618563 5.182255 5.238741 5.855764 3.599819 3.219040 4.579687 2.961638 2.791031 3.611191 4.872609 3.022478 2.184393 2.550786 1.608612 1.510463 2.239248 2.233401 1.512820 2.239448 2.238783 0.000000 5.113715 5.339359 5.943201 5.167094 5.760184 6.309978 6.901313 4.664018 4.326462 5.498243 4.354072 4.293949 4.948387 6.239143 3.830782 3.250948 3.302728 1.524962 2.229655 3.242462 2.531785 2.229554 3.242367 2.532807 1.508538 0.000000 5.080457 5.573994 6.095100 5.207943 5.534017 6.605164 6.957739 4.630789 4.304708 5.290605 4.855445 4.857582 5.584581 6.499127 3.815740 3.639094 3.805318 2.251993 2.531573 3.626390 2.337046 3.242022 4.177106 3.627171 2.230636 1.094731 0.000000 5.463969 5.921754 6.346578 5.295217 6.164539 6.558994 7.358574 5.416787 5.219998 6.273207 4.824268 4.887961 5.220144 6.867204 4.376102 3.648330 3.357089 2.248351 3.242299 4.177322 3.626357 2.531526 3.626247 2.338141 2.235257 1.094891 1.840455 0.000000 C12H16 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 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;22;25;26;4;5;6;7;9;10;12;13;14;17;20;21;23;24;27;28/rA:28nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0H0H0C0H0H0C0C0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4818,1.3579,-.2697;2.1334,-1.057,.2488;3.1401,-.0735,-.4282;2.391,1.8803,-1.2327;3.0621,1.9936,.4171;3.3121,-.3279,-1.4859;4.1142,-.1224,.0823;1.5394,-.147,1.3361;.6842,-.5961,1.8633;2.2735,.2106,2.074;.8612,-1.2362,-.6264;.158,-1.9443,-.1522;1.0673,-1.6095,-1.642;2.6012,-2.0013,.5697;1.1506,.9008,.2986;.3836,.2202,-.6723;.2402,.6832,-1.6541;-3.2892,.0055,.2501;-2.1735,-.3796,1.217;-2.0492,-1.4448,1.4385;-1.9914,.2838,2.0688;-2.689,-.772,-.9161;-2.5852,-1.8557,-.7976;-2.962,-.4531,-1.9274;-1.7327,.1089,-.1427;-2.6304,1.3212,-.1506;-2.4671,2.0665,.6344;-2.9013,1.742,-1.1244; 2.2731870 0.5709896 0.5515753 -10.32764 -10.31761 -10.30913 -10.30736 -10.30572 -10.29247 -10.28924 -10.28494 -10.28472 -10.28095 -10.27150 -10.26908 -1.07304 -0.97903 -0.83740 -0.80822 -0.79551 -0.79444 -0.78279 -0.69322 -0.65852 -0.64666 -0.62962 -0.59957 -0.56483 -0.56460 -0.56415 -0.53757 -0.53656 -0.48465 -0.46007 -0.45104 -0.44779 -0.44676 -0.44549 -0.42358 -0.42141 -0.41854 -0.40910 -0.40254 -0.40210 -0.38156 -0.36382 -0.23829 0.01361 0.10504 0.11287 0.12392 0.13442 0.14561 0.14866 0.15910 0.16171 0.16705 0.17063 0.17614 0.18249 0.19044 0.19516 0.19973 0.20836 0.21468 0.21904 0.22096 0.23555 0.24786 0.25124 0.25313 0.26144 0.26639 0.27138 0.27585 0.28392 0.29376 0.29882 0.30507 0.31160 0.31519 0.31684 0.32547 0.33976 0.34070 0.35218 0.37327 0.38716 0.40013 0.41884 0.42579 0.43987 0.44246 0.44540 0.44869 0.45797 0.46160 0.46640 0.46900 0.47166 0.48214 0.48397 0.48499 0.49431 0.49806 0.50148 0.50762 0.50888 0.51703 0.52316 0.52656 0.52811 0.52994 0.53615 0.54138 0.54432 0.54635 0.54927 0.55852 0.56276 0.56578 0.57286 0.58288 0.58926 0.59009 0.59771 0.60475 0.61619 0.63672 0.64594 0.65723 0.68321 0.68629 0.69277 0.70722 0.72234 0.72837 0.73688 0.76220 0.78638 0.79108 0.80628 0.81538 0.82447 0.84412 0.85413 0.87969 0.88496 0.90213 0.92181 0.93070 0.93665 0.94307 0.96119 0.97531 0.98246 0.99549 1.00080 1.00652 1.01281 1.01726 1.03340 1.03728 1.04147 1.04496 1.05612 1.06231 1.06714 1.07467 1.08063 1.09778 1.09936 1.11053 1.11565 1.12609 1.13600 1.14339 1.14695 1.15173 1.15739 1.17321 1.17927 1.18781 1.19660 1.19799 1.20935 1.21413 1.21947 1.22839 1.24004 1.24151 1.24642 1.26777 1.27486 1.27871 1.28230 1.29593 1.30632 1.32172 1.32605 1.33390 1.34614 1.34977 1.35644 1.36205 1.36678 1.37847 1.40307 1.40519 1.41766 1.42068 1.42165 1.42899 1.44221 1.45070 1.45808 1.46182 1.47950 1.48693 1.49193 1.50064 1.51054 1.51889 1.53296 1.53942 1.54888 1.55563 1.55733 1.56154 1.57390 1.57697 1.60210 1.61088 1.61755 1.63310 1.63905 1.66319 1.67155 1.67440 1.69493 1.69634 1.71784 1.73297 1.73871 1.75684 1.77334 1.78444 1.80642 1.81919 1.82488 1.83791 1.85547 1.87701 1.88065 1.88410 1.89993 1.93502 1.94961 1.96284 1.96813 1.99172 2.00043 2.02628 2.04085 2.05150 2.06780 2.09909 2.11727 2.12522 2.13599 2.16872 2.19722 2.21285 2.22732 2.24818 2.28259 2.29547 2.31446 2.32916 2.36063 2.40367 2.43211 2.44201 2.45294 2.46108 2.47305 2.48775 2.50280 2.52736 2.54079 2.56601 2.57301 2.57511 2.58397 2.60253 2.61520 2.61703 2.62922 2.63085 2.63526 2.65641 2.66880 2.67566 2.69855 2.70298 2.72214 2.73135 2.73629 2.75194 2.76797 2.77650 2.79138 2.79199 2.81243 2.81850 2.82534 2.83127 2.85437 2.86671 2.88018 2.88731 2.90201 2.91998 2.92438 2.93283 2.95965 2.97053 2.97921 2.99219 3.00050 3.00942 3.01669 3.02159 3.04061 3.05158 3.05264 3.06373 3.06595 3.08156 3.08406 3.09082 3.10220 3.10845 3.11763 3.12709 3.13239 3.13673 3.14586 3.16139 3.17777 3.19530 3.21297 3.22474 3.23380 3.24178 3.24514 3.25435 3.26597 3.28111 3.28717 3.30996 3.31401 3.31689 3.32392 3.33241 3.34305 3.35937 3.36203 3.37112 3.37401 3.37873 3.39256 3.40190 3.40663 3.41252 3.43054 3.43706 3.44338 3.46196 3.46590 3.47066 3.47795 3.48754 3.49565 3.49697 3.49871 3.50774 3.51778 3.52710 3.54053 3.55207 3.56468 3.58334 3.59159 3.60451 3.62299 3.62684 3.63838 3.64724 3.66028 3.66814 3.67846 3.68804 3.69222 3.70298 3.71353 3.72285 3.73492 3.74035 3.75308 3.76956 3.78747 3.79662 3.80895 3.81164 3.82567 3.83124 3.83883 3.85118 3.86319 3.86929 3.87729 3.88350 3.89007 3.90279 3.90514 3.91186 3.92065 3.92775 3.94835 3.95502 3.96454 3.97690 3.98100 3.99216 4.00603 4.01308 4.01876 4.02953 4.03679 4.05347 4.07230 4.08584 4.09850 4.10433 4.11059 4.11826 4.12634 4.13125 4.14806 4.15394 4.15787 4.16442 4.17397 4.18046 4.19245 4.19871 4.20488 4.20737 4.20887 4.21932 4.22111 4.23130 4.23625 4.25286 4.26540 4.26777 4.27555 4.27837 4.28631 4.29552 4.30314 4.32540 4.34020 4.35139 4.35979 4.38264 4.39504 4.41285 4.42327 4.42943 4.43185 4.44737 4.46145 4.47185 4.47992 4.48928 4.51100 4.52849 4.53830 4.54943 4.55487 4.56525 4.57144 4.58225 4.60417 4.62254 4.63189 4.64155 4.65073 4.66281 4.68462 4.69374 4.70251 4.72492 4.73124 4.74684 4.76794 4.77419 4.81606 4.82318 4.84051 4.84487 4.85902 4.88791 4.89352 4.89695 4.90026 4.90752 4.90909 4.93674 4.95901 4.96993 4.98062 4.98994 4.99787 5.01306 5.02907 5.03769 5.04244 5.04978 5.05908 5.06480 5.07329 5.08222 5.09007 5.10426 5.10602 5.11629 5.13363 5.14023 5.14846 5.16273 5.17024 5.18565 5.20070 5.20980 5.22801 5.24571 5.27134 5.27303 5.28320 5.29382 5.32120 5.34861 5.40228 5.40801 5.41983 5.42553 5.44385 5.47646 5.47874 5.49270 5.52418 5.53809 5.55673 5.57047 5.57607 5.58658 5.60327 5.61288 5.62762 5.63157 5.64140 5.65603 5.68207 5.69196 5.72253 5.76921 5.77855 5.81189 5.81779 5.85687 5.86878 5.89134 5.91809 5.95037 22.57195 22.86699 22.97800 23.32812 23.37136 23.43834 23.46460 23.49845 23.56952 23.58052 23.62011 23.66648 -10.32933 -10.31376 -10.30890 -10.30704 -10.30535 -10.28958 -10.28602 -10.28581 -10.28426 -10.28163 -10.27736 -10.27136 -1.07042 -0.98200 -0.83582 -0.80998 -0.79442 -0.79310 -0.78442 -0.69032 -0.65715 -0.64555 -0.62794 -0.59619 -0.56451 -0.56425 -0.56391 -0.55217 -0.53434 -0.48551 -0.45974 -0.44992 -0.44646 -0.44547 -0.44452 -0.42237 -0.42124 -0.41492 -0.40928 -0.40157 -0.39964 -0.38324 -0.34950 -0.26599 0.01056 0.10594 0.12148 0.12404 0.13658 0.14580 0.14897 0.15881 0.16129 0.16837 0.17065 0.17689 0.18323 0.19134 0.19532 0.20021 0.20898 0.21429 0.21967 0.22096 0.23641 0.24689 0.25025 0.25313 0.26254 0.26725 0.27067 0.27570 0.28492 0.29437 0.29846 0.30666 0.31382 0.31615 0.31772 0.32533 0.33985 0.34192 0.35188 0.37579 0.38876 0.40151 0.41924 0.42488 0.44023 0.44284 0.44614 0.44925 0.45921 0.46281 0.46783 0.46968 0.47255 0.48018 0.48217 0.48451 0.49459 0.49910 0.50119 0.50752 0.50942 0.51610 0.52335 0.52719 0.52885 0.53040 0.53667 0.54124 0.54486 0.54729 0.54916 0.55816 0.56202 0.56536 0.57273 0.58229 0.59015 0.59150 0.59811 0.60454 0.61536 0.63755 0.64507 0.65712 0.68433 0.68758 0.69267 0.70688 0.72382 0.72846 0.73720 0.76344 0.78727 0.79026 0.80668 0.81668 0.82456 0.84440 0.85419 0.87780 0.88557 0.90204 0.92196 0.93141 0.93749 0.94322 0.96210 0.97630 0.98301 0.99641 1.00113 1.00615 1.01417 1.01787 1.03421 1.03640 1.04292 1.04541 1.05673 1.06352 1.06861 1.07472 1.08147 1.09787 1.10034 1.10972 1.11603 1.12800 1.13678 1.14250 1.14826 1.15340 1.15862 1.17433 1.17902 1.18689 1.19574 1.19794 1.21012 1.21358 1.21960 1.22795 1.23900 1.24033 1.24709 1.26807 1.27529 1.27950 1.28251 1.29722 1.30733 1.32200 1.32522 1.33408 1.34627 1.34778 1.35713 1.36277 1.36765 1.37759 1.40197 1.40531 1.41774 1.42041 1.42270 1.42770 1.44186 1.45125 1.45751 1.46224 1.47967 1.48831 1.49236 1.50062 1.51093 1.51875 1.53245 1.53748 1.54945 1.55482 1.55640 1.56187 1.57396 1.57753 1.60180 1.61057 1.61824 1.63376 1.63930 1.66309 1.67015 1.67534 1.69427 1.69707 1.71788 1.73285 1.74045 1.75765 1.77255 1.78593 1.80757 1.82017 1.82677 1.83837 1.85605 1.87603 1.88038 1.88340 1.89869 1.93595 1.95535 1.96395 1.96953 1.99192 2.00227 2.02379 2.03743 2.05129 2.06849 2.10030 2.11724 2.12521 2.13586 2.16934 2.19816 2.20994 2.22981 2.24841 2.28351 2.29507 2.31615 2.32804 2.36184 2.40382 2.42987 2.44347 2.45278 2.46037 2.47367 2.48550 2.50075 2.52739 2.53992 2.56599 2.57412 2.57594 2.58390 2.60176 2.61716 2.61963 2.62964 2.63136 2.63488 2.65704 2.66824 2.67469 2.69736 2.70517 2.72288 2.73328 2.73575 2.75177 2.76780 2.77750 2.79161 2.79219 2.81297 2.81920 2.82535 2.83198 2.85604 2.86604 2.87897 2.88758 2.90252 2.91964 2.92273 2.93397 2.96062 2.97078 2.97865 2.99275 3.00160 3.01096 3.01649 3.02182 3.04252 3.05252 3.05367 3.06394 3.06806 3.08292 3.08483 3.09222 3.10250 3.10842 3.11906 3.12761 3.13289 3.13699 3.14644 3.16135 3.17935 3.19512 3.21452 3.22377 3.23382 3.24196 3.24576 3.25513 3.26507 3.28207 3.28743 3.31013 3.31251 3.31669 3.32423 3.33248 3.34254 3.35793 3.36202 3.37007 3.37401 3.37947 3.39011 3.39609 3.40836 3.41418 3.43065 3.43767 3.44310 3.46135 3.46884 3.47121 3.47896 3.48861 3.49433 3.49809 3.49919 3.50800 3.51864 3.52629 3.54242 3.55296 3.56605 3.58268 3.59179 3.60526 3.62308 3.62744 3.63863 3.64717 3.66036 3.66803 3.67903 3.68908 3.69230 3.70421 3.71359 3.72227 3.73703 3.74240 3.75312 3.76886 3.78732 3.79770 3.80589 3.81059 3.82434 3.83084 3.83860 3.85151 3.86310 3.86971 3.87587 3.88409 3.89114 3.90218 3.90343 3.91217 3.92062 3.92861 3.94732 3.95441 3.96529 3.97501 3.97954 3.99253 4.00597 4.01398 4.01954 4.02899 4.03617 4.05419 4.07063 4.08634 4.09808 4.10449 4.10973 4.11837 4.12461 4.13150 4.14737 4.15490 4.15804 4.16409 4.17527 4.18153 4.19337 4.19928 4.20538 4.20666 4.20907 4.22185 4.22408 4.23128 4.23657 4.25349 4.26586 4.26734 4.27505 4.27865 4.28568 4.29560 4.30138 4.32486 4.34085 4.35276 4.35754 4.38279 4.39615 4.41296 4.42479 4.42742 4.43126 4.44613 4.46135 4.47199 4.47960 4.48814 4.50983 4.52821 4.53591 4.55001 4.55455 4.56423 4.57095 4.58205 4.60380 4.62095 4.63255 4.64090 4.65107 4.65991 4.68351 4.69327 4.70266 4.72454 4.73160 4.74671 4.76740 4.77306 4.81666 4.82303 4.84048 4.84421 4.85868 4.88841 4.89350 4.89746 4.90011 4.90790 4.90906 4.93887 4.96054 4.96940 4.98237 4.99047 4.99701 5.01443 5.02789 5.03776 5.04312 5.05004 5.05954 5.06517 5.07534 5.08321 5.09065 5.10454 5.10613 5.11541 5.13392 5.13991 5.14843 5.16297 5.17074 5.18612 5.20337 5.20944 5.22845 5.24516 5.27222 5.27418 5.28269 5.29505 5.32210 5.34784 5.40163 5.40804 5.42024 5.42598 5.44378 5.47662 5.47970 5.49316 5.52440 5.53771 5.55646 5.57098 5.57669 5.58720 5.60366 5.61280 5.62757 5.63182 5.64153 5.65591 5.68166 5.69141 5.72238 5.76995 5.77874 5.81242 5.81816 5.85683 5.86902 5.89124 5.91854 5.95012 22.57719 22.85669 22.97799 23.33180 23.37221 23.43830 23.46472 23.49831 23.56953 23.58090 23.62016 23.66649 1-A. 0.8441 -0.6359 -0.7369 1.2884 -81.2158 -73.1925 -71.0531 -0.7063 2.2359 -0.6696 -6.0620 1.9612 4.1007 -0.7063 2.2359 -0.6696 54.7284 -4.3002 -3.8966 -6.3067 3.3784 -8.7339 -2.6867 1.3688 -0.7733 0.3424 -2571.0658 -468.2345 -370.5434 -7.1037 61.4128 -3.8122 -3.6458 4.3023 -0.0656 -453.2005 -436.7636 -137.9068 1.6222 0.4595 -2.3141 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 669 669 669 669 669 MxSgAt= 28 MxSgA2= 28. 1 open 1 0 1 -466.496574307507 -466.572667225006 -0.076092917498 -466.654506629955 -0.081839404949 -466.663398520136 -0.008891890181 -466.665255086857 -0.001856566721 -466.666254976037 -0.000999889180 -466.666620511354 -0.000365535317 -466.666774185135 -0.000153673781 -466.666909379941 -0.000135194806 -466.666969368061 -0.000059988120 -466.666989181979 -0.000019813918 -466.666991152891 -0.000001970912 -466.666850359621 0.000140793269 -466.666859006367 -0.000008646746 -466.666859060359 -0.000000053992 -466.666859076763 -0.000000016403 -466.666859084042 -0.000000007279 -466.666859087427 -0.000000003385 -466.666859090224 -0.000000002798 -466.666859090848 -0.000000000623 -466.666859091069 -0.000000000221 -466.666859091188 -0.000000000119 -466.666859091275 -0.000000000087 -466.666859091335 -0.000000000060 -466.666859091338 -0.000000000003 -466.666859091 25 0.4997 4.638946627941e+02 -2.478003012737e+03 8.488460363843e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 64424509440 LenX= 64423556730 LenY= 64423104474 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. Integral accuracy reduced to 1.0D-05 until final iterations. 0.4997 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 C C C H H H H C H H C H H H C C H C C H H C H H C C H H 13 13 13 1 1 1 1 13 1 1 13 1 1 1 13 13 1 13 13 1 1 13 1 1 13 13 1 1 0.02286 -0.02584 -0.03102 -0.00035 0.00025 0.00031 -0.00126 -0.00204 -0.00161 -0.00082 -0.04153 0.00853 0.00239 0.00018 -0.17378 0.10688 -0.00525 0.08116 0.00031 -0.00013 -0.00027 0.00024 -0.00002 -0.00016 0.00058 -0.00010 -0.00033 -0.00029 12.84807 -14.52461 -17.43690 -0.77290 0.54770 0.69076 -2.80719 -1.14803 -3.60686 -1.84272 -23.34192 19.06557 5.35233 0.40611 -97.67900 60.07422 -11.72493 45.62229 0.17214 -0.29158 -0.60200 0.13470 -0.04397 -0.36272 0.32362 -0.05646 -0.72813 -0.65042 4.58451 -5.18274 -6.22192 -0.27579 0.19543 0.24648 -1.00167 -0.40965 -1.28702 -0.65753 -8.32898 6.80307 1.90985 0.14491 -34.85430 21.43598 -4.18375 16.27917 0.06142 -0.10404 -0.21481 0.04806 -0.01569 -0.12943 0.11547 -0.02015 -0.25982 -0.23209 4.28565 -4.84489 -5.81632 -0.25781 0.18269 0.23041 -0.93638 -0.38294 -1.20312 -0.61466 -7.78603 6.35959 1.78535 0.13546 -32.58221 20.03860 -3.91102 15.21796 0.05742 -0.09726 -0.20081 0.04493 -0.01467 -0.12099 0.10795 -0.01883 -0.24288 -0.21696 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 0.001524 0.019411 0.003677 0.001122 -0.008883 0.004364 -0.003088 0.007144 0.004728 0.000907 0.019351 -0.002737 0.001530 0.002298 0.059655 0.474323 -0.000547 0.306655 0.033475 0.000285 -0.001188 0.021875 0.000007 -0.001561 -0.141971 0.035239 -0.003194 -0.002547 0.004675 -0.015868 -0.023741 0.002618 0.001753 -0.000227 0.001242 -0.007852 -0.006573 0.002442 -0.034759 0.002577 0.002310 -0.002699 -0.251893 -0.278558 -0.016082 -0.167489 -0.019673 0.001020 -0.001588 -0.014044 0.002416 -0.002970 0.076632 -0.016241 0.004055 0.000547 -0.006199 -0.003543 0.020064 -0.003740 0.007130 -0.004136 0.001846 0.000708 0.001845 -0.003348 0.015408 0.000160 -0.003840 0.000401 0.192238 -0.195764 0.016629 -0.139167 -0.013803 -0.001305 0.002775 -0.007831 -0.002422 0.004531 0.065339 -0.018999 -0.000861 0.002000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 0.008168 0.010166 0.030339 0.001281 -0.005070 0.001929 0.001718 0.005688 -0.002538 0.004651 0.007882 -0.003385 -0.002082 0.001445 0.432281 0.023968 -0.006296 0.038464 0.003502 -0.005225 0.000531 0.000616 -0.003523 0.000225 -0.019346 0.008370 0.003533 0.000520 0.013392 0.016272 0.010729 0.006093 0.000626 0.001920 -0.001034 0.000465 0.003798 -0.004765 -0.001908 0.001463 -0.000572 0.000806 0.225074 -0.290393 -0.003081 -0.121432 -0.008944 0.000812 0.004458 -0.015411 -0.001197 -0.002234 0.051485 -0.016290 0.000709 -0.002675 -0.001221 -0.017622 -0.007466 0.002549 0.001618 -0.002123 -0.001261 0.011810 0.006147 0.004585 -0.003859 -0.002211 0.000121 -0.000251 -0.297533 -0.031611 -0.029954 -0.009847 -0.003023 -0.002098 0.002687 0.001748 0.002073 -0.000058 0.003458 -0.003659 0.002896 -0.004281 -0.6205 0.2645 0.7382 -0.2715 0.8107 -0.5187 0.7357 0.5223 0.4312 -0.0179 0.0027 0.0152 -2.401 0.365 2.036 -0.857 0.13 0.726 -0.801 0.122 0.679 1 C 13 -0.3191 0.7401 0.592 0.315 0.672 -0.6703 0.8938 0.0274 0.4476 -0.0343 0.0065 0.0279 -4.609 0.869 3.74 -1.645 0.31 1.335 -1.537 0.29 1.248 2 C 13 -0.5442 0.8189 0.1821 -0.4856 -0.4846 0.7276 0.6841 0.3075 0.6614 -0.0456 0.0179 0.0277 -6.114 2.399 3.716 -2.182 0.856 1.326 -2.039 0.8 1.239 3 C 13 -0.5347 -0.135 0.8342 -0.5074 0.8407 -0.1891 0.6758 0.5243 0.5181 -0.0081 0.0013 0.0068 -4.3 0.678 3.621 -1.534 0.242 1.292 -1.434 0.226 1.208 4 H 1 0.9243 0.376 -0.0655 -0.3769 0.8721 -0.3121 -0.0602 0.3132 0.9478 -0.011 0.0034 0.0076 -5.864 1.796 4.068 -2.092 0.641 1.452 -1.956 0.599 1.357 5 H 1 -0.2472 0.424 0.8713 -0.1942 0.8593 -0.4733 0.9493 0.2861 0.13 -0.0057 5.0E-4 0.0052 -3.049 0.27 2.779 -1.088 0.096 0.992 -1.017 0.09 0.927 6 H 1 0.9481 -0.2992 0.1078 0.1437 0.7054 0.6941 -0.2837 -0.6426 0.7118 -0.0037 4.0E-4 0.0034 -1.999 0.187 1.812 -0.713 0.067 0.647 -0.667 0.062 0.605 7 H 1 -0.183 0.8194 -0.5432 0.7413 -0.248 -0.6237 0.6458 0.5168 0.5621 -0.017 0.0049 0.0121 -2.275 0.651 1.624 -0.812 0.232 0.579 -0.759 0.217 0.542 8 C 13 0.2538 0.839 -0.4814 0.6222 -0.5226 -0.5828 0.7406 0.1517 0.6546 -0.0109 0.0033 0.0076 -5.799 1.762 4.037 -2.069 0.629 1.44 -1.934 0.588 1.346 9 H 1 0.5207 -0.4658 0.7155 -0.6058 0.389 0.6941 0.6016 0.7948 0.0796 -0.0098 0.0034 0.0064 -5.229 1.804 3.426 -1.866 0.644 1.222 -1.744 0.602 1.143 10 H 1 -0.138 0.988 0.0689 0.3895 -0.0098 0.921 0.9106 0.1539 -0.3835 -0.0361 0.0146 0.0215 -4.848 1.965 2.883 -1.73 0.701 1.029 -1.617 0.655 0.962 11 C 13 0.9074 0.4102 -0.0919 -0.1074 0.4377 0.8927 -0.4064 0.8001 -0.4412 -0.0044 -0.0011 0.0055 -2.356 -0.587 2.943 -0.841 -0.21 1.05 -0.786 -0.196 0.982 12 H 1 0.1116 0.0181 0.9936 0.7591 0.6438 -0.097 -0.6414 0.765 0.0581 -0.0039 -2.0E-4 0.0041 -2.082 -0.087 2.169 -0.743 -0.031 0.774 -0.694 -0.029 0.724 13 H 1 -0.2723 0.9535 0.1293 -0.236 -0.1965 0.9517 0.9328 0.2286 0.2785 -0.0031 3.0E-4 0.0029 -1.678 0.135 1.543 -0.599 0.048 0.551 -0.56 0.045 0.515 14 H 1 -0.5351 0.7535 0.3821 -0.1811 -0.5441 0.8193 0.8252 0.3692 0.4276 -0.7098 0.3401 0.3697 -95.242 45.633 49.609 -33.985 16.283 17.702 -31.769 15.222 16.548 15 C 13 0.2848 0.5017 0.8168 -0.2074 0.8642 -0.4585 0.9359 0.0388 -0.3501 -0.3164 -0.2675 0.584 -42.46 -35.901 78.362 -15.151 -12.81 27.961 -14.163 -11.975 26.139 16 C 13 0.1973 0.8439 0.4989 0.9802 -0.1613 -0.1148 0.0164 -0.5117 0.859 -0.0353 9.0E-4 0.0344 -18.814 0.454 18.36 -6.713 0.162 6.551 -6.276 0.151 6.124 17 H 1 -0.0514 0.9924 0.1122 0.2529 -0.0958 0.9627 0.9661 0.0779 -0.2461 -0.1706 -0.1701 0.3407 -22.892 -22.825 45.717 -8.169 -8.144 16.313 -7.636 -7.613 15.25 18 C 13 0.0059 0.9184 0.3957 0.1964 -0.3891 0.9 0.9805 0.0724 -0.1827 -0.021 -0.0144 0.0354 -2.812 -1.939 4.75 -1.003 -0.692 1.695 -0.938 -0.647 1.585 19 C 13 0.6707 0.6946 0.2603 -0.369 0.0081 0.9294 -0.6435 0.7194 -0.2617 -0.0048 -0.0016 0.0065 -2.567 -0.878 3.445 -0.916 -0.313 1.229 -0.856 -0.293 1.149 20 H 1 0.709 0.4013 -0.5799 -0.503 0.8641 -0.0169 0.4943 0.3037 0.8145 -0.0045 -0.0019 0.0065 -2.419 -1.04 3.459 -0.863 -0.371 1.234 -0.807 -0.347 1.154 21 H 1 0.2873 -0.6742 0.6804 0.2657 0.7385 0.6196 0.9203 -0.0028 -0.3913 -0.0161 -0.0124 0.0284 -2.156 -1.658 3.814 -0.769 -0.592 1.361 -0.719 -0.553 1.272 22 C 13 -0.0955 -0.3969 0.9129 0.8289 0.476 0.2937 -0.5511 0.7847 0.2836 -0.0032 -0.0024 0.0056 -1.706 -1.302 3.009 -0.609 -0.465 1.074 -0.569 -0.434 1.004 23 H 1 -0.2499 0.966 -0.0665 0.9168 0.2582 0.3047 -0.3115 -0.0152 0.9501 -0.003 -0.0022 0.0053 -1.614 -1.195 2.809 -0.576 -0.426 1.002 -0.538 -0.399 0.937 24 H 1 0.9702 0.0842 -0.2273 0.1441 0.5537 0.8202 -0.1949 0.8285 -0.525 -0.1557 0.0767 0.079 -20.895 10.295 10.6 -7.456 3.674 3.782 -6.97 3.434 3.536 25 C 13 0.2339 0.2018 0.9511 -0.2019 0.967 -0.1556 0.9511 0.1556 -0.2669 -0.0238 -0.0174 0.0412 -3.191 -2.335 5.526 -1.139 -0.833 1.972 -1.064 -0.779 1.843 26 C 13 0.9001 -0.4111 0.144 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3.31669 3.32423 3.33248 3.34254 3.35793 3.36202 3.37007 3.37401 3.37947 3.39011 3.39609 3.40836 3.41418 3.43065 3.43767 3.44310 3.46135 3.46884 3.47121 3.47896 3.48861 3.49433 3.49809 3.49919 3.50800 3.51864 3.52629 3.54242 3.55296 3.56605 3.58268 3.59179 3.60526 3.62308 3.62744 3.63863 3.64717 3.66036 3.66803 3.67903 3.68908 3.69230 3.70421 3.71359 3.72227 3.73703 3.74240 3.75312 3.76886 3.78732 3.79770 3.80589 3.81059 3.82434 3.83084 3.83860 3.85151 3.86310 3.86971 3.87587 3.88409 3.89114 3.90218 3.90343 3.91217 3.92062 3.92861 3.94732 3.95441 3.96529 3.97501 3.97954 3.99253 4.00597 4.01398 4.01954 4.02899 4.03617 4.05419 4.07063 4.08634 4.09808 4.10449 4.10973 4.11837 4.12461 4.13150 4.14737 4.15490 4.15804 4.16409 4.17527 4.18153 4.19337 4.19928 4.20538 4.20666 4.20907 4.22185 4.22408 4.23128 4.23657 4.25349 4.26586 4.26734 4.27505 4.27865 4.28568 4.29560 4.30138 4.32486 4.34085 4.35276 4.35754 4.38279 4.39615 4.41296 4.42479 4.42742 4.43126 4.44613 4.46135 4.47199 4.47960 4.48814 4.50983 4.52821 4.53591 4.55001 4.55455 4.56423 4.57095 4.58205 4.60380 4.62095 4.63255 4.64090 4.65107 4.65991 4.68351 4.69327 4.70266 4.72454 4.73160 4.74671 4.76740 4.77306 4.81666 4.82303 4.84048 4.84421 4.85868 4.88841 4.89350 4.89746 4.90011 4.90790 4.90906 4.93887 4.96054 4.96940 4.98237 4.99047 4.99701 5.01443 5.02789 5.03776 5.04312 5.05004 5.05954 5.06517 5.07534 5.08321 5.09065 5.10454 5.10613 5.11541 5.13392 5.13991 5.14843 5.16297 5.17074 5.18612 5.20337 5.20944 5.22845 5.24516 5.27222 5.27418 5.28269 5.29505 5.32210 5.34784 5.40163 5.40804 5.42024 5.42598 5.44378 5.47662 5.47970 5.49316 5.52440 5.53771 5.55646 5.57098 5.57669 5.58720 5.60366 5.61280 5.62757 5.63182 5.64153 5.65591 5.68166 5.69141 5.72238 5.76995 5.77874 5.81242 5.81816 5.85683 5.86902 5.89124 5.91854 5.95012 22.57719 22.85669 22.97799 23.33180 23.37221 23.43830 23.46472 23.49831 23.56953 23.58090 23.62016 23.66649 1-A. 0.8441 -0.6359 -0.7369 1.2884 -81.2158 -73.1925 -71.0531 -0.7063 2.2359 -0.6696 -6.0620 1.9612 4.1007 -0.7063 2.2359 -0.6696 54.7284 -4.3002 -3.8966 -6.3067 3.3784 -8.7339 -2.6867 1.3688 -0.7733 0.3424 -2571.0658 -468.2345 -370.5434 -7.1037 61.4128 -3.8122 -3.6458 4.3023 -0.0656 -453.2005 -436.7636 -137.9068 1.6222 0.4595 -2.3141 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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: 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-MOLSCI-D140-105 FOO 20-Jun-2026 0 Title Card Required 0 1 Version=ES64L-G16RevC.02 State=1-A HF=-466.6668591 S2=0.499741 S2-1=0. S2A=0.060643 RMSD=5.753e-09 Dipole=0.332075,-0.250201,-0.2899237 Quadrupole=-4.5069243,1.4581409,3.0487834,-0.5251159,1.66236,-0.4978196 PG=C01 [X(C12H16)] 0 2.481764 1.357914 -0.269668 0 2.13337 -1.056965 0.248825 0 3.140148 -0.07347 -0.428188 0 2.391046 1.88028 -1.232689 0 3.062137 1.993593 0.417083 0 3.312063 -0.327917 -1.485907 0 4.114194 -0.122428 0.082304 0 1.539397 -0.146989 1.336102 0 0.684199 -0.596094 1.86331 0 2.273497 0.210574 2.074026 0 0.861185 -1.236222 -0.626364 0 0.15796 -1.944252 -0.152178 0 1.067336 -1.609504 -1.64197 0 2.601158 -2.001277 0.569743 0 1.150635 0.900808 0.298595 0 0.383607 0.220244 -0.672321 0 0.240165 0.683233 -1.654138 0 -3.289174 0.005453 0.250065 0 -2.173474 -0.379557 1.21697 0 -2.049197 -1.444824 1.438497 0 -1.991399 0.283793 2.068778 0 -2.688954 -0.772035 -0.916098 0 -2.585209 -1.855677 -0.797589 0 -2.961958 -0.453135 -1.927383 0 -1.732674 0.108859 -0.142678 0 -2.630431 1.321153 -0.150559 0 -2.467129 2.066516 0.634427 0 -2.901256 1.741958 -1.124399