Gaussian 16 20-Jun-2026 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 30 30 45 45 624 (5D, 7F) def2TZVPP 84 C1[X(C12H18)] UwB97XD def2TZVPP Stability #p uwb97xd/def2TZVPP stable=opt guess=(mix,always) Int=UltraFine 144.1284 0 1 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;18;21;24;3;4;6;7;8;11;12;13;19;20;22;23;25;26;27;28;29;30/rA:30nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0067,1.1024,.4334;-1.459,.0323,-.5177;-1.5126,1.0862,1.4193;-1.8924,2.1105,.0145;-1.9838,-1.3213,-.1531;-1.8701,-1.6134,.9017;-1.7062,-2.1252,-.8413;-1.1704,.2529,-1.5443;-3.1575,-.5273,-.5444;-3.4645,.5993,.4147;-3.8696,.2811,1.3923;-4.1585,1.3345,-.0143;-3.7068,-.7226,-1.4671;.6114,.071,-.0384;.9527,-.8038,1.1634;1.424,-.5769,-1.1626;1.1632,1.3668,.1244;2.5098,-.8927,.9276;.7022,-.336,2.1266;.4837,-1.7998,1.1264;2.7502,-.2429,-.4729;1.2992,-.084,-2.1388;1.2297,-1.6549,-1.2747;2.593,1.3013,-.3932;.9166,1.9768,.9994;3.0718,-.3728,1.7189;2.8494,-1.9395,.9192;3.6759,-.5881,-.9591;2.7762,1.7629,-1.3822;3.2859,1.7811,.317; /opt/g16/c02-avx2/g16/g16 /opt/g16/c02-avx2/g16/l1.exe "/fast/scratch/foo/job_729_E-TS-housan-ABO-fo_tight_redo_stableSP/Gau-44281.inp" -scrdir="/fast/scratch/foo/job_729_E-TS-housan-ABO-fo_tight_redo_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 29 30 12 12 1 1 12 1 1 1 12 12 1 1 1 12 12 12 12 12 1 1 12 1 1 12 1 1 1 1 1 1 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 1 0 1 1 1 0 0 1 1 1 0 0 0 0 0 1 1 0 1 1 0 1 1 1 1 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 -0.0000000 -0.0000000 (Enter /opt/g16/c02-avx2/g16/l101.exe) 0.10000e-02 0.10000e-05 F 702 A 624 A 918 702 725.3967628884 30 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 -0.0248955841 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 0 0 144.1284 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;18;21;24;3;4;6;7;8;11;12;13;19;20;22;23;25;26;27;28;29;30/rA:30nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0067,1.1024,.4334;-1.459,.0323,-.5177;-1.5126,1.0862,1.4193;-1.8924,2.1105,.0145;-1.9838,-1.3213,-.1531;-1.8701,-1.6134,.9017;-1.7062,-2.1252,-.8413;-1.1704,.2529,-1.5443;-3.1575,-.5273,-.5444;-3.4645,.5993,.4147;-3.8696,.2811,1.3923;-4.1585,1.3345,-.0143;-3.7068,-.7226,-1.4671;.6114,.071,-.0384;.9527,-.8038,1.1634;1.424,-.5769,-1.1626;1.1632,1.3668,.1244;2.5098,-.8927,.9276;.7022,-.336,2.1266;.4837,-1.7998,1.1264;2.7502,-.2429,-.473;1.2992,-.084,-2.1388;1.2297,-1.6549,-1.2747;2.593,1.3013,-.3932;.9166,1.9768,.9994;3.0718,-.3728,1.7189;2.8494,-1.9395,.9192;3.6759,-.5881,-.9591;2.7762,1.7629,-1.3822;3.2859,1.781,.317; 0.000000 1.532886 0.000000 1.102942 2.205826 0.000000 1.097623 2.188665 1.779560 0.000000 2.493768 1.496836 2.913855 3.437140 0.000000 2.759262 2.211749 2.771889 3.828184 1.100387 0.000000 3.483193 2.195544 3.932058 4.325325 1.094085 1.824045 0.000000 2.309141 1.088956 3.097461 2.530188 2.252826 3.155221 2.537023 0.000000 2.221800 1.788504 3.027418 2.978465 1.470052 2.219953 2.178912 2.357369 0.000000 1.542288 2.283180 2.248619 2.217102 2.490694 2.770452 3.477382 3.036521 1.511078 0.000000 2.250464 3.085599 2.490887 3.025677 2.917508 2.797785 3.931849 3.988722 2.216122 1.105036 0.000000 2.210093 3.039168 3.019560 2.395491 3.435397 3.842679 4.320583 3.526958 2.179327 1.098280 1.780966 0.000000 3.135707 2.554144 4.051852 3.676120 2.248056 3.127043 2.522156 2.718611 1.091446 2.312399 3.034770 2.558573 0.000000 2.853231 2.125527 2.768938 3.229748 2.947367 3.143058 3.292309 2.339971 3.849517 4.134918 4.708569 4.934482 4.617120 0.000000 3.595121 3.056406 3.116964 4.231746 3.259508 2.948257 3.582610 3.599406 4.459497 4.694827 4.948169 5.664295 5.351393 1.525171 0.000000 4.139699 3.016449 4.249210 4.427890 3.631382 4.023300 3.506989 2.750523 4.623351 5.269647 5.940216 6.011391 5.141947 1.530953 2.384050 0.000000 3.195913 3.011570 2.985885 3.146713 4.148134 4.322807 4.621738 3.077526 4.764862 4.699925 5.302439 5.323636 5.533145 1.417793 2.415626 2.345695 0.000000 4.962209 4.323865 4.509709 5.406663 4.641561 4.438825 4.735256 4.578892 5.866724 6.179112 6.503103 7.093226 6.664035 2.337904 1.577300 2.376411 2.750234 0.000000 3.503472 3.434941 2.725494 4.144643 3.658222 3.122289 4.220235 4.162774 4.697680 4.600768 4.671359 5.567833 5.701182 2.204815 1.099702 3.376035 2.668472 2.239381 0.000000 3.886617 3.135908 3.521440 4.708838 2.820435 2.371842 2.962021 3.752643 4.203498 4.674523 4.832440 5.716289 5.044519 2.207550 1.101608 2.760292 3.390212 2.228754 1.786367 0.000000 5.025924 4.218482 4.849635 5.227821 4.865867 5.011502 4.851653 4.094512 5.915031 6.334067 6.897540 7.101369 6.550712 2.204984 2.494613 1.531631 2.338103 1.562532 3.310673 3.181029 0.000000 4.353457 3.201444 4.683546 4.431558 4.031430 4.650613 3.857775 2.562400 4.754065 5.447949 6.270443 6.025954 5.091083 2.215535 3.397434 1.100702 2.691731 3.394443 4.314321 3.777650 2.214916 0.000000 4.582046 3.263301 4.721442 5.058486 3.420028 3.787836 3.004813 3.077848 4.588364 5.474654 6.071614 6.289577 5.027518 2.211236 2.597217 1.101129 3.330590 2.658861 3.686021 2.518506 2.224497 1.794231 0.000000 4.677637 4.247947 4.493050 4.575996 5.280473 5.485564 5.515897 4.072782 6.036183 6.151358 6.781924 6.762230 6.703525 2.359296 3.089468 2.342224 1.522012 2.562245 3.550365 4.046663 1.554267 2.576848 3.372654 0.000000 3.103338 3.424380 2.621170 2.979620 4.540726 4.545813 5.205161 3.714511 5.025167 4.629638 5.092921 5.215059 5.894578 2.191395 2.785640 3.384186 1.094737 3.282903 2.581765 3.803510 3.233742 3.773762 4.296376 2.281638 0.000000 5.442426 5.068986 4.820275 5.806430 5.473856 5.160293 5.696908 5.388500 6.629509 6.735662 6.979764 7.628637 7.498137 3.055922 2.232624 3.325591 3.035017 1.101050 2.404651 3.014221 2.219108 4.255268 3.741464 2.737308 3.268517 0.000000 5.750809 4.951312 5.332235 6.301285 4.989241 4.730813 4.887522 5.199477 6.341919 6.823958 7.092292 7.791173 7.082353 3.157244 2.224202 2.867462 3.795658 1.100587 2.939354 2.378880 2.196894 3.898411 2.741826 3.505878 4.368067 1.773017 0.000000 6.090102 5.191092 5.948195 6.263916 5.763689 5.939016 5.598549 4.953458 6.846292 7.367718 7.951081 8.122047 7.401414 3.267016 3.459352 2.261087 3.362968 2.238789 4.292771 4.000947 1.101099 2.700879 2.687254 2.250108 4.245983 2.753723 2.457076 0.000000 5.158419 4.656190 5.167261 4.885456 5.803589 6.180940 5.958385 4.228778 6.415363 6.597725 7.352637 7.081349 6.943703 3.058560 4.048836 2.711326 2.242461 3.529651 4.584595 4.923618 2.202457 2.482969 3.752956 1.106703 3.029177 3.776973 4.360030 2.552631 0.000000 5.337181 5.125327 4.972238 5.197518 6.133132 6.200618 6.443696 5.065370 6.898392 6.853738 7.389664 7.465110 7.638629 3.194258 3.583445 3.348920 2.171243 2.850271 3.798890 4.618434 2.237710 3.668256 4.308930 1.102068 2.473329 2.578809 3.794175 2.719116 1.774072 0.000000 C12H18 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 0 0 144.1284 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;18;21;24;3;4;6;7;8;11;12;13;19;20;22;23;25;26;27;28;29;30/rA:30nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0067,1.1024,.4334;-1.459,.0323,-.5177;-1.5126,1.0862,1.4193;-1.8924,2.1105,.0145;-1.9838,-1.3213,-.1531;-1.8701,-1.6134,.9017;-1.7062,-2.1252,-.8413;-1.1704,.2529,-1.5443;-3.1575,-.5273,-.5444;-3.4645,.5993,.4147;-3.8696,.2811,1.3923;-4.1585,1.3345,-.0143;-3.7068,-.7226,-1.4671;.6114,.071,-.0384;.9527,-.8038,1.1634;1.424,-.5769,-1.1626;1.1632,1.3668,.1244;2.5098,-.8927,.9276;.7022,-.336,2.1266;.4837,-1.7998,1.1264;2.7502,-.2429,-.473;1.2992,-.084,-2.1388;1.2297,-1.6549,-1.2747;2.593,1.3013,-.3932;.9166,1.9768,.9994;3.0718,-.3728,1.7189;2.8494,-1.9395,.9192;3.6759,-.5881,-.9591;2.7762,1.7629,-1.3822;3.2859,1.781,.317; 2.1703098 0.5668882 0.5338475 -10.30554 -10.29105 -10.28911 -10.28590 -10.28383 -10.28184 -10.28154 -10.28153 -10.27932 -10.27892 -10.27059 -10.26832 -0.98055 -0.97161 -0.83425 -0.82345 -0.80819 -0.78357 -0.75520 -0.68984 -0.66705 -0.63678 -0.62685 -0.59867 -0.59519 -0.56174 -0.54927 -0.53631 -0.52304 -0.50692 -0.48090 -0.47220 -0.46624 -0.44599 -0.44124 -0.42508 -0.41864 -0.41213 -0.41014 -0.40828 -0.40106 -0.38841 -0.37952 -0.31110 -0.24818 0.02085 0.10540 0.12083 0.12638 0.13512 0.14794 0.15249 0.15632 0.16309 0.16573 0.17135 0.17864 0.18482 0.18844 0.20084 0.20185 0.20411 0.21498 0.23052 0.23514 0.24044 0.24375 0.25672 0.26354 0.26814 0.27111 0.27536 0.27695 0.28597 0.29124 0.29346 0.30859 0.31335 0.32198 0.32659 0.33509 0.34013 0.34788 0.35514 0.37755 0.38272 0.39400 0.39773 0.40404 0.40975 0.42622 0.44014 0.44331 0.44707 0.45493 0.46203 0.46932 0.47629 0.48204 0.48606 0.48815 0.49381 0.50195 0.50248 0.51157 0.51502 0.51646 0.51769 0.52363 0.52739 0.53059 0.53479 0.53832 0.54207 0.54719 0.55400 0.55455 0.56657 0.57039 0.57159 0.57219 0.58652 0.59423 0.59576 0.60733 0.60922 0.61328 0.62740 0.63800 0.64051 0.65449 0.66398 0.69108 0.72523 0.73519 0.74568 0.75909 0.76825 0.77788 0.78115 0.79778 0.81890 0.83228 0.84687 0.85580 0.85986 0.86957 0.88085 0.89535 0.91156 0.91959 0.93535 0.93713 0.94882 0.95150 0.96090 0.97761 0.98032 0.98784 0.99052 1.00105 1.01142 1.02271 1.02533 1.03387 1.04776 1.05578 1.06250 1.06906 1.07175 1.08579 1.09663 1.10473 1.11329 1.11836 1.13136 1.13576 1.14104 1.14827 1.15912 1.16050 1.17062 1.17544 1.18191 1.18767 1.19625 1.20122 1.21591 1.21718 1.23268 1.24345 1.25275 1.26103 1.27105 1.27822 1.28972 1.29361 1.29639 1.31681 1.31839 1.33508 1.34191 1.35703 1.35965 1.36351 1.37127 1.37784 1.38163 1.38437 1.39292 1.40935 1.40991 1.42289 1.42477 1.43428 1.44023 1.45102 1.45889 1.46644 1.48048 1.48645 1.49612 1.49778 1.51633 1.51902 1.52888 1.53576 1.53789 1.54419 1.55157 1.55259 1.56100 1.57863 1.59105 1.59314 1.60458 1.61173 1.62094 1.63216 1.64297 1.64985 1.66206 1.67677 1.68034 1.68623 1.70476 1.71787 1.72143 1.73700 1.75144 1.76170 1.76820 1.79654 1.80144 1.80261 1.81365 1.82999 1.85201 1.85330 1.86956 1.88502 1.89036 1.89998 1.91604 1.94600 1.96287 1.97271 1.99719 2.01968 2.04403 2.06129 2.07008 2.10678 2.12868 2.13147 2.15349 2.15639 2.17483 2.23445 2.24073 2.25528 2.27350 2.29156 2.30070 2.35672 2.38050 2.40869 2.42277 2.43136 2.43858 2.46583 2.47636 2.49218 2.52914 2.54481 2.54699 2.56086 2.56213 2.57358 2.58695 2.59014 2.60794 2.62248 2.64678 2.65492 2.66896 2.68283 2.68431 2.69074 2.70289 2.71557 2.73011 2.73270 2.74403 2.74904 2.76428 2.78019 2.79515 2.80197 2.80631 2.82392 2.84017 2.85699 2.86541 2.88076 2.88232 2.88424 2.90872 2.91357 2.91705 2.92970 2.93216 2.94974 2.95505 2.96360 2.96997 2.98194 3.00363 3.01011 3.02026 3.03306 3.04736 3.05160 3.06350 3.07371 3.08077 3.08999 3.11014 3.12275 3.12909 3.14328 3.15039 3.15116 3.15934 3.18249 3.18818 3.19677 3.20962 3.22161 3.22593 3.24097 3.24336 3.24884 3.25569 3.26626 3.27029 3.27566 3.29422 3.30393 3.31358 3.31726 3.32726 3.33220 3.34611 3.34838 3.35990 3.36991 3.37327 3.38221 3.38943 3.39351 3.40043 3.41881 3.42792 3.43144 3.44445 3.45233 3.45822 3.46492 3.47608 3.48048 3.49181 3.50093 3.50602 3.51225 3.52009 3.52959 3.53772 3.55050 3.55882 3.56423 3.57179 3.58124 3.59160 3.61009 3.61470 3.62512 3.63972 3.64360 3.65695 3.66453 3.67278 3.67594 3.69169 3.71062 3.71362 3.71857 3.73376 3.73866 3.74755 3.75370 3.75466 3.77517 3.77794 3.78994 3.79564 3.80772 3.81779 3.82870 3.84293 3.85805 3.86181 3.86841 3.87480 3.88611 3.89521 3.91230 3.91744 3.92795 3.93004 3.94550 3.95109 3.96196 3.96647 3.97297 3.98134 3.98670 3.99514 4.01053 4.01413 4.02751 4.04214 4.04656 4.05738 4.06417 4.07581 4.07809 4.08518 4.10524 4.11204 4.12275 4.13141 4.14616 4.15233 4.15537 4.16777 4.17210 4.17560 4.18777 4.19006 4.21444 4.21557 4.22461 4.24101 4.24433 4.24674 4.25944 4.26550 4.27559 4.28691 4.29444 4.30051 4.31361 4.31805 4.32731 4.33205 4.33876 4.35174 4.36377 4.37299 4.39010 4.40246 4.41002 4.42255 4.43036 4.43572 4.44441 4.44508 4.45863 4.46867 4.47948 4.49319 4.51205 4.51459 4.52630 4.54269 4.55189 4.56851 4.57353 4.58452 4.58770 4.60113 4.61053 4.62112 4.62948 4.63244 4.64647 4.65988 4.69323 4.69692 4.71766 4.73013 4.73414 4.75005 4.75303 4.76735 4.77281 4.77938 4.78814 4.79922 4.82673 4.84003 4.85225 4.86544 4.87697 4.89115 4.89942 4.91984 4.93843 4.94684 4.95407 4.96400 4.97143 4.98456 5.01415 5.02224 5.02426 5.03858 5.04769 5.05629 5.06712 5.07897 5.08394 5.09078 5.09889 5.11623 5.11846 5.12415 5.15046 5.15334 5.16364 5.16987 5.19382 5.20417 5.21387 5.22677 5.23790 5.25196 5.26367 5.28234 5.28836 5.29632 5.33631 5.35602 5.36937 5.37629 5.39802 5.40642 5.42274 5.45219 5.46592 5.48534 5.50166 5.51771 5.53325 5.55661 5.56530 5.57774 5.58806 5.60575 5.61045 5.62388 5.63366 5.63978 5.66282 5.67720 5.69463 5.70896 5.71114 5.73931 5.76467 5.76634 5.78948 5.79732 5.82487 5.82619 5.85531 5.92071 5.93610 5.94345 5.95378 5.99835 22.93460 23.09713 23.14901 23.37620 23.41907 23.46921 23.49451 23.59441 23.61401 23.65991 23.67050 23.69612 -10.30379 -10.29418 -10.29113 -10.28825 -10.28589 -10.28272 -10.28222 -10.28134 -10.27979 -10.27963 -10.27040 -10.26028 -0.98297 -0.97441 -0.83157 -0.82456 -0.80821 -0.78154 -0.75819 -0.68611 -0.66961 -0.63687 -0.63025 -0.59785 -0.59330 -0.56071 -0.55787 -0.53268 -0.52442 -0.50941 -0.48008 -0.47368 -0.46742 -0.44376 -0.43920 -0.42554 -0.41963 -0.41386 -0.40854 -0.40550 -0.39968 -0.38969 -0.38016 -0.32851 -0.22593 0.02598 0.10508 0.12003 0.12445 0.13569 0.14858 0.15095 0.15399 0.16309 0.16414 0.17102 0.17624 0.18283 0.18901 0.19712 0.20157 0.20358 0.21489 0.23040 0.23468 0.24072 0.24361 0.25461 0.26320 0.26893 0.27134 0.27473 0.27610 0.28543 0.29037 0.29382 0.30973 0.31321 0.32253 0.32617 0.33574 0.33868 0.34783 0.35487 0.37500 0.38294 0.39375 0.39827 0.40243 0.41055 0.42571 0.44078 0.44527 0.44743 0.45387 0.46046 0.46897 0.47495 0.48226 0.48533 0.48724 0.49330 0.50010 0.50251 0.51179 0.51467 0.51645 0.51698 0.52280 0.52761 0.53039 0.53455 0.53873 0.54151 0.54779 0.55386 0.55505 0.56634 0.56938 0.57156 0.57420 0.58832 0.59478 0.59509 0.60627 0.60780 0.61281 0.62626 0.63756 0.63997 0.65435 0.66384 0.69033 0.72550 0.73376 0.74522 0.75863 0.76812 0.77763 0.78123 0.79811 0.81907 0.83116 0.84696 0.85494 0.86051 0.86928 0.88015 0.89561 0.91073 0.92077 0.93420 0.93700 0.94882 0.95229 0.96076 0.97743 0.98016 0.98506 0.99081 1.00166 1.01199 1.02308 1.02600 1.03428 1.04765 1.05607 1.06325 1.06938 1.07113 1.08568 1.09713 1.10474 1.11163 1.11815 1.13070 1.13602 1.14098 1.14768 1.15869 1.16059 1.17157 1.17571 1.18159 1.18707 1.19572 1.20191 1.21526 1.21721 1.23138 1.24330 1.25153 1.26050 1.27108 1.27962 1.28953 1.29354 1.29511 1.31809 1.31909 1.33464 1.34306 1.35646 1.35901 1.36400 1.37187 1.37808 1.38016 1.38373 1.39375 1.40932 1.40970 1.42255 1.42477 1.43389 1.44045 1.45105 1.45806 1.46599 1.48086 1.48689 1.49524 1.49699 1.51618 1.51918 1.52862 1.53491 1.53826 1.54422 1.55110 1.55238 1.55957 1.57938 1.59184 1.59390 1.60576 1.61070 1.62055 1.63196 1.64345 1.64877 1.66050 1.67451 1.67989 1.68501 1.70522 1.71712 1.72323 1.73622 1.75136 1.76145 1.76839 1.79557 1.80148 1.80300 1.81304 1.83195 1.85074 1.85260 1.87068 1.88497 1.88963 1.90105 1.91615 1.94398 1.96554 1.97506 1.99777 2.02603 2.04190 2.06209 2.06879 2.11014 2.12763 2.13017 2.15285 2.15571 2.17668 2.23402 2.24246 2.25422 2.27523 2.29005 2.29953 2.35525 2.37871 2.40801 2.42243 2.43310 2.43894 2.46350 2.47723 2.49175 2.52883 2.54381 2.54655 2.56008 2.56118 2.57353 2.58632 2.58948 2.60541 2.62138 2.64769 2.65517 2.66670 2.68253 2.68376 2.68953 2.70106 2.71658 2.73083 2.73218 2.74533 2.74707 2.76364 2.77906 2.79489 2.80149 2.80653 2.82391 2.84201 2.85808 2.86490 2.88110 2.88203 2.88301 2.91011 2.91362 2.91697 2.93035 2.93373 2.94947 2.95502 2.96337 2.97096 2.98403 3.00295 3.01134 3.02147 3.03115 3.04756 3.05126 3.06269 3.07417 3.08081 3.09101 3.11015 3.12258 3.12897 3.14191 3.15142 3.15240 3.15990 3.18048 3.18772 3.19877 3.20859 3.22231 3.22828 3.24200 3.24337 3.24847 3.25473 3.26547 3.27114 3.27698 3.29307 3.30435 3.31307 3.31589 3.32527 3.33242 3.34647 3.34907 3.35926 3.37075 3.37511 3.38094 3.38948 3.39421 3.39979 3.41844 3.42862 3.42984 3.44336 3.45109 3.45860 3.46713 3.47483 3.48069 3.49067 3.49792 3.50780 3.51351 3.52164 3.53057 3.53752 3.55007 3.55874 3.56347 3.57405 3.58031 3.59108 3.60984 3.61369 3.62548 3.64078 3.64309 3.65590 3.66509 3.67256 3.67540 3.69263 3.71188 3.71430 3.71757 3.73225 3.73762 3.74855 3.75427 3.75544 3.77592 3.77850 3.78999 3.79703 3.80882 3.81692 3.82905 3.84096 3.85707 3.86198 3.86717 3.87288 3.88598 3.89701 3.91148 3.91801 3.92709 3.92940 3.94490 3.95052 3.96517 3.96714 3.97324 3.98193 3.98685 3.99404 4.01105 4.01449 4.02735 4.04200 4.04647 4.05731 4.06384 4.07687 4.07904 4.08454 4.10598 4.11224 4.12123 4.13062 4.14533 4.15155 4.15567 4.16751 4.17145 4.17544 4.18701 4.19028 4.21424 4.21516 4.22403 4.24038 4.24436 4.24644 4.25851 4.26557 4.27528 4.28670 4.29389 4.30014 4.31350 4.31687 4.32657 4.33158 4.33784 4.35081 4.36304 4.37301 4.38899 4.40231 4.40877 4.42318 4.43053 4.43550 4.44367 4.44483 4.45705 4.46845 4.47739 4.49315 4.51196 4.51311 4.52483 4.54350 4.55125 4.56894 4.57197 4.58471 4.58796 4.60014 4.60981 4.61987 4.62855 4.63342 4.64568 4.65869 4.69318 4.69669 4.71693 4.72793 4.73359 4.74942 4.75200 4.76714 4.77168 4.77824 4.78601 4.79906 4.82688 4.83960 4.85173 4.86478 4.87486 4.89003 4.89988 4.92037 4.93742 4.94718 4.95406 4.96346 4.97125 4.98421 5.01456 5.02046 5.02320 5.03827 5.04777 5.05705 5.06661 5.07846 5.08367 5.09091 5.09806 5.11595 5.11733 5.12342 5.15161 5.15231 5.16449 5.17213 5.19428 5.20404 5.21424 5.22643 5.23830 5.25344 5.26340 5.28272 5.28852 5.29580 5.33733 5.35645 5.36906 5.37561 5.39768 5.40639 5.42287 5.45245 5.46504 5.48527 5.50299 5.51606 5.53411 5.55692 5.56583 5.57906 5.58801 5.60536 5.61009 5.62471 5.63321 5.64098 5.66281 5.67745 5.69417 5.70860 5.71063 5.73993 5.76494 5.76632 5.78958 5.79714 5.82375 5.82560 5.85598 5.92067 5.93595 5.94298 5.95322 5.99785 22.92820 23.10235 23.15025 23.37600 23.41810 23.46797 23.49415 23.59493 23.61372 23.65992 23.67038 23.69614 1-A. -0.1003 -0.5362 -0.1031 0.5551 -75.7770 -75.8877 -73.9315 -1.0563 1.1968 1.0110 -0.5783 -0.6890 1.2672 -1.0563 1.1968 1.0110 5.0133 -5.8240 -1.3067 -0.2936 5.9492 -3.4969 -2.1769 0.3070 -0.1293 0.8608 -2404.0754 -528.5858 -365.3100 -24.2699 18.3017 -12.4828 5.9253 2.2706 1.9998 -487.2214 -449.2284 -149.4158 3.6193 5.4002 9.0850 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= 699 699 699 699 699 MxSgAt= 30 MxSgA2= 30. 1 open 1 0 1 -467.757180343180 -467.833025146905 -0.075844803725 -467.909369795333 -0.076344648427 -467.922580012825 -0.013210217492 -467.924368602956 -0.001788590132 -467.925653678017 -0.001285075060 -467.926077268495 -0.000423590478 -467.926257658160 -0.000180389665 -467.926353337812 -0.000095679652 -467.926398156698 -0.000044818886 -467.926411069997 -0.000012913300 -467.926335434015 0.000075635982 -467.926341436974 -0.000006002959 -467.926341573237 -0.000000136263 -467.926341656057 -0.000000082821 -467.926341728836 -0.000000072778 -467.926341775862 -0.000000047026 -467.926341805590 -0.000000029728 -467.926341811922 -0.000000006332 -467.926341814664 -0.000000002742 -467.926341815742 -0.000000001078 -467.926341816096 -0.000000000354 -467.926341816142 -0.000000000045 -467.926341816148 -0.000000000006 -467.926341816 24 0.5417 4.650496964018e+02 -2.534645605981e+03 8.762977004590e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 64424509440 LenX= 64423472042 LenY= 64422978536 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. 0.5417 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 29 30 C C H H C H H H C C H H H C C C C C H H C H H C H H H H H H 13 13 1 1 13 1 1 1 13 13 1 1 1 13 13 13 13 13 1 1 13 1 1 13 1 1 1 1 1 1 -0.04379 -0.05333 0.00092 0.00088 0.00265 -0.00338 0.00025 -0.01091 -0.03595 0.01748 -0.00629 -0.00129 0.00485 -0.17180 0.05180 0.00460 0.09026 -0.02464 -0.00055 0.00078 -0.01533 -0.00090 -0.00019 -0.03487 -0.00639 0.00031 -0.00087 -0.00009 0.01423 0.00520 -24.61399 -29.97382 2.06661 1.96587 1.48707 -7.54573 0.54776 -24.38507 -20.20607 9.82621 -14.06725 -2.87721 10.83107 -96.56978 29.11814 2.58297 50.73525 -13.84991 -1.22573 1.74159 -8.61467 -2.00701 -0.41575 -19.60010 -14.29025 0.69164 -1.95146 -0.20509 31.81392 11.62317 -8.78288 -10.69540 0.73742 0.70147 0.53062 -2.69250 0.19545 -8.70120 -7.21003 3.50624 -5.01955 -1.02666 3.86480 -34.45850 10.39008 0.92167 18.10360 -4.94199 -0.43737 0.62144 -3.07393 -0.71615 -0.14835 -6.99380 -5.09912 0.24679 -0.69633 -0.07318 11.35200 4.14744 -8.21034 -9.99819 0.68935 0.65574 0.49603 -2.51698 0.18271 -8.13398 -6.74002 3.27767 -4.69233 -0.95973 3.61286 -32.21221 9.71277 0.86159 16.92346 -4.61983 -0.40886 0.58093 -2.87354 -0.66947 -0.13868 -6.53789 -4.76671 0.23071 -0.65094 -0.06841 10.61198 3.87707 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 29 30 0.003305 0.170618 0.001730 0.005994 0.001193 -0.000070 -0.000893 -0.001472 -0.093792 0.004908 0.002318 0.002175 0.003656 -0.493494 -0.022076 -0.000680 -0.118004 -0.027756 -0.003755 0.000558 -0.021708 -0.003000 -0.000982 -0.002539 -0.026919 -0.001320 -0.001183 -0.000567 0.003813 0.007103 -0.011756 -0.105026 -0.000334 -0.005682 -0.015894 0.001661 -0.002237 -0.005919 -0.010852 0.000233 0.000950 -0.004606 0.017887 0.272092 0.019162 0.008721 -0.103133 0.018737 0.002858 0.001283 0.029869 0.005017 0.001334 0.001826 -0.005523 0.002187 0.000127 0.001718 -0.005529 -0.002309 0.008452 -0.065592 -0.001396 -0.000312 0.014701 -0.001591 0.003130 0.007391 0.104643 -0.005141 -0.003269 0.002431 -0.021543 0.221401 0.002914 -0.008041 0.221138 0.009019 0.000897 -0.001841 -0.008161 -0.002018 -0.000352 0.000713 0.032442 -0.000866 0.001055 -0.001150 0.001716 -0.004794 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 29 30 -0.006279 0.001300 0.001554 -0.001697 -0.022401 0.001444 0.003578 0.001270 -0.286135 0.003961 0.001238 0.003388 -0.016681 0.014062 -0.011397 -0.001204 -0.286729 0.002897 0.001528 0.004033 -0.004950 -0.000930 0.002982 -0.016357 -0.029936 -0.003278 0.000279 -0.001898 0.000230 0.000144 -0.005235 0.096499 -0.002867 -0.001555 0.005832 -0.004279 0.001451 -0.000159 0.210305 0.001586 0.001769 0.002003 -0.014199 -0.128479 0.007163 0.004339 0.384990 0.000543 -0.003381 0.000948 -0.004595 0.002624 0.001369 0.012582 -0.005168 -0.000092 -0.000605 -0.001172 -0.008266 0.000203 -0.012705 0.002788 -0.003610 0.000029 0.009065 0.001554 -0.001221 0.002950 0.178855 -0.001933 -0.003916 -0.002900 -0.000504 -0.002857 -0.033142 -0.000354 -0.418581 -0.000475 -0.001794 0.004074 0.002694 0.004565 -0.002349 -0.005549 0.021104 -0.003576 -0.000087 0.000817 0.000738 0.000487 0.3169 0.8463 0.4282 0.9273 -0.3712 0.0474 -0.1991 -0.382 0.9025 -0.0205 0.0056 0.015 -2.756 0.745 2.011 -0.983 0.266 0.718 -0.919 0.248 0.671 1 C 13 0.1115 0.9367 -0.332 -0.3169 0.3502 0.8814 0.9419 0.007 0.3359 -0.1059 -0.0992 0.205 -14.205 -13.309 27.515 -5.069 -4.749 9.818 -4.738 -4.44 9.178 2 C 13 0.2132 0.571 0.7928 0.7291 -0.6332 0.2599 0.6504 0.5226 -0.5513 -0.0048 -6.0E-4 0.0054 -2.543 -0.343 2.886 -0.908 -0.122 1.03 -0.848 -0.114 0.963 3 H 1 0.1453 0.9888 0.0351 0.2114 -0.0657 0.9752 0.9665 -0.1343 -0.2186 -0.0059 -7.0E-4 0.0066 -3.164 -0.347 3.512 -1.129 -0.124 1.253 -1.055 -0.116 1.171 4 H 1 0.5525 0.8047 -0.2172 0.7893 -0.4215 0.4465 -0.2677 0.4181 0.868 -0.0337 0.0165 0.0173 -4.525 2.208 2.317 -1.615 0.788 0.827 -1.509 0.736 0.773 5 C 13 0.6202 -0.2738 0.7351 0.1122 0.9584 0.2624 0.7764 0.0802 -0.6251 -0.0058 0.0023 0.0035 -3.084 1.204 1.88 -1.1 0.429 0.671 -1.029 0.401 0.627 6 H 1 -0.6314 0.7467 0.2093 0.7184 0.6648 -0.2047 0.292 -0.0211 0.9562 -0.0056 0.002 0.0036 -2.991 1.07 1.921 -1.067 0.382 0.685 -0.998 0.357 0.641 7 H 1 -0.2309 0.9522 -0.1999 0.9729 0.2235 -0.059 0.0115 0.2081 0.978 -0.0068 -0.0012 0.008 -3.653 -0.625 4.277 -1.303 -0.223 1.526 -1.218 -0.208 1.427 8 H 1 0.6832 0.5894 -0.431 -0.2078 0.7228 0.6591 0.7 -0.3608 0.6163 -0.4733 0.2345 0.2388 -63.514 31.466 32.048 -22.663 11.228 11.435 -21.186 10.496 10.69 9 C 13 -0.2622 0.4051 0.8759 -0.4122 0.7736 -0.4812 0.8725 0.4872 0.0359 -0.0065 -7.0E-4 0.0072 -0.874 -0.091 0.964 -0.312 -0.032 0.344 -0.291 -0.03 0.322 10 C 13 -0.2463 0.5004 0.83 0.9228 -0.1407 0.3587 0.2963 0.8543 -0.4271 -0.0062 0.0028 0.0033 -3.284 1.503 1.781 -1.172 0.536 0.635 -1.095 0.501 0.594 11 H 1 -0.3814 0.8608 0.337 -0.576 -0.5065 0.6416 0.723 0.0506 0.689 -0.0072 0.0029 0.0043 -3.864 1.559 2.305 -1.379 0.556 0.823 -1.289 0.52 0.769 12 H 1 0.4634 0.1734 0.869 0.6652 0.5798 -0.4704 -0.5854 0.7961 0.1533 -0.0292 -8.0E-4 0.0301 -15.588 -0.449 16.037 -5.562 -0.16 5.722 -5.199 -0.15 5.349 13 H 1 0.985 -0.017 0.1715 -0.166 0.1747 0.9705 0.0464 0.9845 -0.1693 -0.5161 0.2429 0.2732 -69.257 32.59 36.667 -24.713 11.629 13.084 -23.102 10.871 12.231 14 C 13 0.8489 0.4374 0.2967 -0.4938 0.4562 0.7403 -0.1884 0.775 -0.6032 -0.0254 -0.0223 0.0477 -3.414 -2.991 6.405 -1.218 -1.067 2.285 -1.139 -0.998 2.136 15 C 13 -0.4212 -0.0099 0.9069 0.8944 0.1613 0.4171 -0.1504 0.9869 -0.0591 -0.0101 0.0011 0.0089 -1.349 0.151 1.198 -0.481 0.054 0.427 -0.45 0.05 0.4 16 C 13 0.507 0.8271 0.2425 0.7184 -0.25 -0.6492 0.4763 -0.5033 0.721 -0.4016 -0.3661 0.7677 -53.894 -49.129 103.022 -19.231 -17.53 36.761 -17.977 -16.388 34.364 17 C 13 0.998 -0.0621 -0.0155 0.0182 0.0434 0.9989 0.0613 0.9971 -0.0444 -0.0279 0.009 0.0189 -3.75 1.209 2.541 -1.338 0.431 0.907 -1.251 0.403 0.848 18 C 13 0.8916 -0.0663 0.4479 -0.2842 0.6881 0.6676 0.3525 0.7226 -0.5947 -0.0056 5.0E-4 0.0051 -2.97 0.26 2.711 -1.06 0.093 0.967 -0.991 0.087 0.904 19 H 1 0.338 -0.6432 0.6871 0.765 -0.2375 -0.5987 0.5483 0.7279 0.4118 -0.0052 -0.0014 0.0066 -2.768 -0.766 3.534 -0.988 -0.273 1.261 -0.923 -0.256 1.179 20 H 1 0.9584 0.0751 0.2754 -0.267 -0.1053 0.9579 -0.1009 0.9916 0.0809 -0.0234 -0.0072 0.0306 -3.142 -0.963 4.105 -1.121 -0.344 1.465 -1.048 -0.321 1.369 21 C 13 -0.6238 -0.3317 0.7077 0.7808 -0.3035 0.546 0.0337 0.8932 0.4484 -0.0065 -8.0E-4 0.0073 -3.453 -0.428 3.881 -1.232 -0.153 1.385 -1.152 -0.143 1.295 22 H 1 0.658 -0.5435 -0.5213 0.6192 -0.0035 0.7852 0.4286 0.8394 -0.3343 -0.0045 7.0E-4 0.0038 -2.416 0.394 2.023 -0.862 0.14 0.722 -0.806 0.131 0.675 23 H 1 0.7801 0.5177 -0.3512 -0.0448 0.6062 0.7941 0.624 -0.6037 0.4961 -0.0191 -0.0042 0.0233 -2.557 -0.568 3.125 -0.913 -0.203 1.115 -0.853 -0.189 1.043 24 C 13 0.7935 0.5995 -0.1052 -0.5512 0.6346 -0.5417 -0.258 0.4878 0.8339 -0.0489 0.0025 0.0464 -26.064 1.315 24.749 -9.3 0.469 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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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) GINC-MOLSCI-D140-105 FOO 2026-06-20T00:00:00.000 0 Title Card Required 0 1 Version=ES64L-G16RevC.02 State=1-A HF=-467.9263418 S2=0.541735 S2-1=0. S2A=0.07568 RMSD=2.978e-09 Dipole=-0.0394779,-0.210943,-0.0405465 Quadrupole=-0.4299327,-0.5122306,0.9421633,-0.7853512,0.8897718,0.7516597 PG=C01 [X(C12H18)] 0 -2.006726 1.102432 0.433363 0 -1.459038 0.032267 -0.517702 0 -1.512611 1.086224 1.419299 0 -1.89238 2.110537 0.014524 0 -1.98385 -1.321296 -0.153067 0 -1.87009 -1.613352 0.901738 0 -1.706225 -2.125178 -0.84134 0 -1.170425 0.252907 -1.544272 0 -3.157537 -0.527318 -0.544361 0 -3.464529 0.599328 0.414692 0 -3.869624 0.281065 1.392297 0 -4.15852 1.334549 -0.014313 0 -3.706827 -0.722569 -1.467081 0 0.61139 0.071027 -0.038443 0 0.952733 -0.803762 1.163379 0 1.424027 -0.576856 -1.162581 0 1.16321 1.366833 0.124405 0 2.509769 -0.8927 0.927571 0 0.702213 -0.335967 2.126578 0 0.483714 -1.79985 1.126373 0 2.750221 -0.242914 -0.472953 0 1.299179 -0.083963 -2.138805 0 1.229742 -1.654892 -1.274731 0 2.593005 1.301323 -0.393199 0 0.916595 1.976811 0.999366 0 3.071766 -0.372811 1.71889 0 2.849433 -1.939528 0.919168 0 3.675911 -0.588136 -0.959101 0 2.776237 1.762926 -1.382209 0 3.285857 1.781048 0.316994