Gaussian 16 20-Jun-2026 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 37 37 56 56 773 (5D, 7F) def2TZVPP 105 C1[X(C15H22)] UwB97XD def2TZVPP Stability #p uwb97xd/def2TZVPP stable=opt guess=(mix,always) Int=UltraFine 180.16049999999996 0 1 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;22;23;24;25;4;5;6;7;9;10;12;13;14;17;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.9437,-1.4427,-.2588;-2.9382,1.0112,.1801;-3.7412,-.1084,-.5548;-2.6994,-1.9912,-1.1799;-3.5141,-2.1136,.4027;-3.8198,.0876,-1.6359;-4.766,-.158,-.1559;-2.3563,.2123,1.3571;-1.6345,.7834,1.9565;-3.1169,-.2165,2.0277;-1.6103,1.3237,-.5667;-1.0522,2.1164,-.0366;-1.7506,1.6666,-1.6037;-3.5496,1.8975,.4147;-1.7339,-.8094,.405;-.9703,-.0743,-.5341;-.8194,-.5459,-1.5124;1.3415,-1.5418,-.2997;1.1333,-.021,-.1304;1.5209,.9222,-1.293;3.0514,.8332,-1.0888;1.1144,.5361,1.3096;2.6481,.5853,1.5031;2.8912,-.0472,.142;2.8592,-1.5584,.0025;1.0872,-1.874,-1.3193;.7055,-2.1048,.4038;1.1635,.5544,-2.2682;1.1089,1.9328,-1.1493;3.5873,.333,-1.9098;3.5526,1.7931,-.8905;.5963,-.1634,1.9843;.6129,1.5134,1.3844;3.0323,-.0049,2.3491;3.0584,1.6035,1.5831;3.132,-2.0875,.9282;3.4896,-1.946,-.8122; /opt/g16/c02-avx2/g16/g16 /opt/g16/c02-avx2/g16/l1.exe "/fast/scratch/foo/job_749_ABO_L-TS_stableSP/Gau-65858.inp" -scrdir="/fast/scratch/foo/job_749_ABO_L-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 29 30 31 32 33 34 35 36 37 12 12 12 1 1 1 1 12 1 1 12 1 1 1 12 12 1 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 1 1 1 0 1 1 0 1 1 1 0 0 1 0 0 0 0 0 0 0 0 1 1 1 1 1 1 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 -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 870 A 773 A 1139 870 1059.2402203489 37 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 -0.0359415046 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 0 0 0 0 0 0 0 180.16049999999996 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;22;23;24;25;4;5;6;7;9;10;12;13;14;17;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.9437,-1.4427,-.2588;-2.9382,1.0112,.1801;-3.7412,-.1084,-.5548;-2.6994,-1.9912,-1.1799;-3.5141,-2.1136,.4027;-3.8198,.0876,-1.6359;-4.766,-.1581,-.1559;-2.3563,.2123,1.3571;-1.6345,.7834,1.9565;-3.1169,-.2165,2.0277;-1.6103,1.3237,-.5667;-1.0522,2.1164,-.0366;-1.7506,1.6666,-1.6037;-3.5496,1.8975,.4147;-1.7339,-.8094,.405;-.9703,-.0743,-.5341;-.8194,-.5459,-1.5124;1.3415,-1.5418,-.2997;1.1333,-.021,-.1304;1.5209,.9222,-1.293;3.0514,.8332,-1.0888;1.1144,.5361,1.3096;2.6481,.5853,1.5031;2.8912,-.0472,.142;2.8592,-1.5585,.0025;1.0872,-1.874,-1.3193;.7055,-2.1048,.4038;1.1635,.5544,-2.2682;1.1089,1.9328,-1.1493;3.5873,.333,-1.9098;3.5526,1.7931,-.8905;.5963,-.1634,1.9843;.6129,1.5134,1.3844;3.0323,-.0049,2.3491;3.0584,1.6035,1.5831;3.132,-2.0875,.9282;3.4896,-1.946,-.8122; 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3.151653 1.528986 2.225793 2.212967 2.347256 3.036515 3.188468 3.259556 0.000000 2.417155 2.358150 2.771170 2.661050 3.392162 3.059368 3.815410 2.362150 2.716669 3.345236 1.537841 2.248014 2.187171 3.382475 1.416133 0.000000 2.624594 3.127026 3.105702 2.394541 3.658717 3.069054 4.191222 3.342295 3.803309 4.233079 2.239459 3.052908 2.402250 4.139824 2.140629 1.096459 0.000000 4.286529 5.006359 5.287119 4.160006 4.939281 5.574892 6.263944 4.415375 4.399325 5.200968 4.122548 4.379689 4.642795 6.021822 3.238942 2.748272 2.670567 0.000000 4.319673 4.211694 4.893691 4.435397 5.124520 5.177975 5.900921 3.800516 3.558498 4.770622 3.086365 3.058334 3.651757 5.089898 3.021370 2.142646 2.449188 1.544358 0.000000 5.156996 4.696900 5.412600 5.129438 6.118927 5.416374 6.479560 4.749634 4.531573 5.816490 3.239293 3.102470 3.369453 5.438501 4.058921 2.788332 2.771324 2.662694 1.546404 0.000000 6.466098 6.125132 6.878349 6.407634 7.349388 6.933224 7.935077 5.967519 5.588813 6.990127 4.716481 4.426457 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6.476614 7.144609 7.465068 6.200085 7.110186 7.631590 8.472429 6.598339 6.432093 7.396002 6.062976 6.142653 6.413796 8.113440 5.482471 4.844699 4.584518 2.245049 3.118130 3.511859 2.827040 4.037811 3.532168 2.207676 1.100547 2.456378 3.042220 3.712437 4.563621 2.531401 3.740384 4.401012 5.006755 3.737700 4.303753 1.782320 0.000000 C15H22 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 0 0 0 0 0 0 0 180.16049999999996 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;22;23;24;25;4;5;6;7;9;10;12;13;14;17;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.9437,1.4427,-.2588;2.9382,-1.0112,.1801;3.7412,.1084,-.5548;2.6994,1.9912,-1.1799;3.5141,2.1136,.4027;3.8198,-.0876,-1.6359;4.766,.1581,-.1559;2.3563,-.2123,1.3571;1.6345,-.7834,1.9565;3.1169,.2165,2.0277;1.6103,-1.3237,-.5667;1.0522,-2.1164,-.0366;1.7506,-1.6666,-1.6037;3.5496,-1.8975,.4147;1.7339,.8094,.405;.9703,.0743,-.5341;.8194,.5459,-1.5124;-1.3415,1.5418,-.2997;-1.1333,.021,-.1304;-1.5209,-.9222,-1.293;-3.0514,-.8332,-1.0888;-1.1144,-.5361,1.3096;-2.6481,-.5853,1.5031;-2.8912,.0472,.142;-2.8592,1.5585,.0025;-1.0872,1.874,-1.3193;-.7055,2.1048,.4038;-1.1635,-.5544,-2.2682;-1.1089,-1.9328,-1.1493;-3.5873,-.333,-1.9098;-3.5526,-1.7931,-.8905;-.5963,.1634,1.9843;-.6129,-1.5134,1.3844;-3.0323,.0049,2.3491;-3.0584,-1.6035,1.5831;-3.132,2.0875,.9282;-3.4896,1.946,-.8122; 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2.53341 2.53501 2.54515 2.55227 2.56078 2.57066 2.58711 2.60235 2.60892 2.61564 2.62209 2.63816 2.65240 2.66652 2.67166 2.67836 2.68367 2.68684 2.70220 2.70477 2.72561 2.73827 2.74276 2.75657 2.76192 2.77231 2.77946 2.78117 2.79094 2.80613 2.81224 2.81522 2.82509 2.83702 2.84282 2.84654 2.85207 2.86865 2.87914 2.88738 2.89423 2.90127 2.90158 2.92035 2.92958 2.93539 2.94593 2.95696 2.95992 2.97184 2.98063 2.99208 3.00094 3.00201 3.00780 3.01596 3.02894 3.03796 3.04846 3.06257 3.06651 3.07886 3.08528 3.09808 3.10598 3.12096 3.13316 3.14238 3.14732 3.14949 3.15323 3.16151 3.17051 3.17935 3.18048 3.19833 3.20458 3.21338 3.22253 3.22328 3.23357 3.23827 3.24057 3.25805 3.26112 3.26491 3.27330 3.27606 3.28190 3.29311 3.29551 3.30416 3.31510 3.32301 3.32914 3.33316 3.34186 3.34867 3.35156 3.35445 3.36403 3.37583 3.37677 3.38207 3.38495 3.39470 3.40283 3.40399 3.41279 3.43019 3.43372 3.44216 3.45308 3.45795 3.46262 3.47339 3.48938 3.49371 3.49819 3.51120 3.51418 3.51653 3.52934 3.53166 3.53317 3.54581 3.54827 3.55368 3.55704 3.56649 3.57393 3.57673 3.58671 3.58817 3.60254 3.60667 3.60802 3.61478 3.62422 3.62889 3.63441 3.64323 3.65064 3.65769 3.66681 3.67315 3.67689 3.69108 3.69884 3.70166 3.72516 3.73164 3.73837 3.74216 3.74305 3.75240 3.76057 3.76635 3.77340 3.78186 3.78695 3.79753 3.80956 3.82175 3.83228 3.83459 3.84219 3.84498 3.85297 3.85522 3.87067 3.87502 3.89022 3.89671 3.90647 3.91244 3.91820 3.92875 3.93526 3.94196 3.94921 3.95792 3.96613 3.97012 3.97682 3.98873 3.99802 4.00070 4.01152 4.02010 4.02279 4.03154 4.03906 4.04264 4.04704 4.05598 4.06310 4.06751 4.07410 4.08474 4.08611 4.09685 4.10235 4.11810 4.12767 4.13149 4.14508 4.14994 4.15389 4.16993 4.17449 4.18014 4.19402 4.20096 4.20684 4.21249 4.22118 4.22226 4.23167 4.23986 4.25002 4.25391 4.25685 4.26380 4.27237 4.27951 4.28224 4.28377 4.29274 4.29963 4.30263 4.31614 4.32677 4.33112 4.34035 4.34666 4.35291 4.35803 4.36502 4.37162 4.37481 4.38012 4.38376 4.39657 4.40933 4.41150 4.42166 4.43169 4.43351 4.44108 4.44316 4.44983 4.45940 4.47003 4.47522 4.48362 4.49591 4.50159 4.50763 4.51449 4.52903 4.53584 4.54562 4.55931 4.56448 4.56686 4.58326 4.59299 4.59967 4.60142 4.61787 4.62788 4.63445 4.64323 4.65681 4.66136 4.66916 4.67143 4.67551 4.69226 4.69999 4.70977 4.72418 4.72614 4.74108 4.75129 4.76858 4.77973 4.78799 4.79011 4.80161 4.80342 4.83089 4.84531 4.85201 4.85283 4.86709 4.88087 4.89171 4.90167 4.90807 4.91576 4.92259 4.93509 4.93986 4.95695 4.96327 4.97365 4.97811 4.99031 5.00145 5.01758 5.02289 5.02958 5.03696 5.04615 5.05038 5.05698 5.08441 5.09980 5.10717 5.11034 5.12220 5.13402 5.13968 5.14905 5.15892 5.16123 5.18009 5.19266 5.20021 5.21011 5.22200 5.22740 5.23511 5.23743 5.24116 5.24524 5.25667 5.26214 5.27842 5.28785 5.29273 5.30245 5.31430 5.32646 5.33567 5.35582 5.36169 5.38027 5.38857 5.39394 5.41202 5.41763 5.42773 5.43764 5.44506 5.45625 5.46297 5.49059 5.50226 5.53327 5.53649 5.54566 5.55172 5.57170 5.58155 5.61401 5.61939 5.63201 5.63563 5.65241 5.67041 5.67476 5.68503 5.69654 5.70461 5.70811 5.71758 5.73031 5.75411 5.76204 5.77058 5.79442 5.80610 5.81914 5.87671 5.88739 5.89722 5.92277 5.94040 5.95292 5.98318 5.99059 6.00400 6.01240 22.85596 22.92905 23.30047 23.39755 23.43259 23.44403 23.47864 23.52070 23.56716 23.59101 23.60652 23.61619 23.68521 23.69922 23.84065 -10.30380 -10.29417 -10.28862 -10.28595 -10.28583 -10.28435 -10.28419 -10.28320 -10.28283 -10.27894 -10.27788 -10.27679 -10.27485 -10.26477 -10.26119 -0.99754 -0.97056 -0.85760 -0.85524 -0.83323 -0.81094 -0.78991 -0.77586 -0.70295 -0.70172 -0.68582 -0.68328 -0.63135 -0.59909 -0.57598 -0.57428 -0.55731 -0.54994 -0.53967 -0.52939 -0.51436 -0.50639 -0.50477 -0.49668 -0.48007 -0.46862 -0.46515 -0.43903 -0.43357 -0.42469 -0.42139 -0.41045 -0.40820 -0.40210 -0.39995 -0.39321 -0.37451 -0.37175 -0.37086 -0.30099 -0.22223 0.02185 0.10173 0.11280 0.11829 0.13008 0.13248 0.13889 0.14455 0.14997 0.15350 0.15651 0.16449 0.17149 0.17511 0.18019 0.18453 0.18814 0.20122 0.20491 0.21845 0.22406 0.23008 0.23520 0.23865 0.24402 0.25120 0.25532 0.25738 0.26364 0.26492 0.26770 0.26898 0.27275 0.27940 0.28651 0.28848 0.29323 0.29945 0.31527 0.31784 0.32265 0.33611 0.34129 0.34415 0.35267 0.36176 0.36300 0.36791 0.37031 0.37665 0.40036 0.40770 0.41112 0.42113 0.42513 0.42807 0.43581 0.43733 0.44631 0.45314 0.45680 0.46813 0.47458 0.48408 0.48530 0.48610 0.48817 0.49248 0.49643 0.49955 0.50105 0.50632 0.50967 0.51443 0.51502 0.51872 0.52147 0.52792 0.53202 0.53719 0.53809 0.53950 0.54043 0.54825 0.55546 0.55675 0.56230 0.56560 0.56770 0.57154 0.57535 0.58047 0.58461 0.58770 0.59671 0.60736 0.61862 0.62259 0.62503 0.63974 0.64378 0.65001 0.65321 0.67252 0.67836 0.69410 0.70768 0.71575 0.72775 0.73244 0.74987 0.75428 0.76773 0.77428 0.78311 0.79323 0.80012 0.80736 0.81562 0.83203 0.84368 0.85150 0.86343 0.87318 0.87673 0.89061 0.89669 0.90457 0.90645 0.91721 0.91939 0.93598 0.94320 0.94534 0.95158 0.95281 0.96655 0.98470 0.98985 0.99936 1.00375 1.01138 1.01892 1.02328 1.04428 1.04880 1.05851 1.06559 1.06986 1.07169 1.07931 1.07994 1.08900 1.09002 1.09935 1.10336 1.11487 1.12044 1.13490 1.13899 1.15025 1.15263 1.15450 1.16378 1.16727 1.17691 1.17884 1.18850 1.19408 1.20307 1.20832 1.21042 1.21451 1.22398 1.22776 1.23449 1.23631 1.24781 1.25228 1.25756 1.26655 1.27470 1.28508 1.29344 1.29421 1.29682 1.30034 1.30613 1.31420 1.32154 1.32873 1.33464 1.34276 1.34482 1.35423 1.36925 1.37606 1.37993 1.38472 1.38835 1.40317 1.41539 1.41935 1.42824 1.43672 1.43913 1.44338 1.45363 1.45434 1.46398 1.47478 1.48265 1.48373 1.48962 1.49636 1.50190 1.50733 1.52031 1.52697 1.53183 1.54000 1.54340 1.54612 1.55399 1.56320 1.56398 1.57182 1.57716 1.58189 1.58868 1.59531 1.60003 1.60343 1.60736 1.61883 1.62716 1.63229 1.64056 1.64904 1.65335 1.66422 1.66763 1.68519 1.68847 1.69338 1.71663 1.72389 1.73959 1.74184 1.75176 1.76071 1.77367 1.78093 1.78719 1.79247 1.80440 1.80553 1.82705 1.83263 1.84410 1.85083 1.85500 1.86364 1.88469 1.90129 1.91155 1.91412 1.92474 1.93403 1.93963 1.94687 1.97923 1.98379 1.99821 2.00546 2.02787 2.05145 2.05944 2.07928 2.09188 2.11004 2.13003 2.14638 2.15344 2.17132 2.18840 2.21225 2.23188 2.25773 2.26943 2.27975 2.30166 2.30442 2.32796 2.34898 2.38115 2.41236 2.42892 2.43102 2.44911 2.45622 2.48067 2.48556 2.50063 2.50741 2.51737 2.53219 2.53439 2.54501 2.55269 2.56077 2.57189 2.58723 2.60260 2.60861 2.61553 2.62279 2.63927 2.65298 2.66678 2.67095 2.67885 2.68356 2.68664 2.70245 2.70460 2.72745 2.73899 2.74212 2.75562 2.76155 2.77175 2.77868 2.78034 2.79074 2.80541 2.81121 2.81497 2.82465 2.83655 2.84215 2.84680 2.85195 2.86903 2.87786 2.88569 2.89509 2.89922 2.90079 2.91967 2.92909 2.93546 2.94492 2.95694 2.95959 2.97160 2.98022 2.99267 3.00029 3.00238 3.00729 3.01673 3.02891 3.03756 3.04793 3.06178 3.06582 3.07834 3.08482 3.09779 3.10556 3.12073 3.13288 3.14175 3.14622 3.14964 3.15274 3.16113 3.17007 3.17844 3.18121 3.19779 3.20381 3.21262 3.22211 3.22318 3.23277 3.23841 3.23959 3.25754 3.26097 3.26606 3.27250 3.27457 3.28213 3.29253 3.29385 3.30304 3.31519 3.32216 3.33200 3.33242 3.34230 3.34890 3.35143 3.35531 3.36417 3.37579 3.37741 3.38249 3.38458 3.39451 3.40420 3.40564 3.41310 3.43160 3.43497 3.44326 3.45404 3.45765 3.46248 3.47242 3.49033 3.49337 3.49696 3.51072 3.51317 3.51832 3.53012 3.53069 3.53343 3.54574 3.54715 3.55340 3.55722 3.56598 3.57348 3.57630 3.58568 3.58820 3.60236 3.60592 3.60756 3.61590 3.62462 3.62849 3.63452 3.64338 3.65083 3.65782 3.66651 3.67403 3.67648 3.69064 3.69829 3.70118 3.72511 3.73014 3.73850 3.74186 3.74294 3.75179 3.76060 3.76758 3.77164 3.78097 3.78690 3.79923 3.81090 3.82505 3.83212 3.83528 3.84191 3.84484 3.85224 3.85515 3.87037 3.87463 3.88982 3.89709 3.90629 3.91305 3.91885 3.92881 3.93433 3.94199 3.94968 3.95803 3.96622 3.96991 3.97729 3.98904 3.99776 4.00021 4.01299 4.01899 4.02217 4.03128 4.03955 4.04286 4.04755 4.05521 4.06235 4.06724 4.07412 4.08450 4.08619 4.09638 4.10324 4.11663 4.12709 4.13179 4.14466 4.15013 4.15431 4.16977 4.17511 4.18081 4.19447 4.20152 4.20657 4.21198 4.22050 4.22209 4.23139 4.24017 4.25028 4.25460 4.25674 4.26383 4.27136 4.27829 4.28076 4.28376 4.29330 4.29977 4.30238 4.31543 4.32616 4.33166 4.33969 4.34662 4.35304 4.35750 4.36540 4.37113 4.37424 4.37941 4.38309 4.39743 4.40913 4.41146 4.42278 4.43147 4.43325 4.44120 4.44213 4.45008 4.45994 4.47008 4.47513 4.48417 4.49622 4.50157 4.50776 4.51421 4.52923 4.53671 4.54532 4.55978 4.56512 4.56682 4.58285 4.59343 4.60038 4.60221 4.61878 4.62861 4.63674 4.64307 4.65738 4.66125 4.66863 4.67121 4.67526 4.69288 4.69955 4.70933 4.72375 4.72628 4.74082 4.75120 4.76912 4.78059 4.78688 4.78978 4.80106 4.80405 4.83062 4.84564 4.85153 4.85303 4.86660 4.88047 4.89172 4.90114 4.90812 4.91594 4.92238 4.93524 4.93971 4.95686 4.96254 4.97393 4.97783 4.99119 5.00172 5.01771 5.02292 5.02961 5.03641 5.04651 5.05056 5.05770 5.08461 5.09995 5.10717 5.11051 5.12182 5.13354 5.13843 5.14880 5.15923 5.16141 5.18078 5.19240 5.19950 5.21034 5.22180 5.22782 5.23460 5.23654 5.24114 5.24557 5.25628 5.26245 5.27784 5.28712 5.29224 5.30212 5.31406 5.32653 5.33502 5.35613 5.36126 5.37907 5.38810 5.39391 5.41163 5.41725 5.42808 5.43730 5.44523 5.45603 5.46268 5.49017 5.50197 5.53274 5.53577 5.54531 5.55292 5.57141 5.58186 5.61389 5.61966 5.63221 5.63570 5.65211 5.67002 5.67466 5.68438 5.69658 5.70404 5.70809 5.71775 5.73020 5.75440 5.76165 5.77044 5.79396 5.80534 5.81812 5.87679 5.88697 5.89687 5.92262 5.93999 5.95234 5.98293 5.99028 6.00343 6.01211 22.85221 22.93804 23.29572 23.39848 23.43260 23.44403 23.47997 23.52092 23.56666 23.59077 23.60600 23.61573 23.68551 23.69909 23.83917 1-A. -1.0854 -0.7127 -0.4882 1.3872 -93.3220 -94.5865 -92.7390 -0.5886 -0.0528 -0.9608 0.2272 -1.0374 0.8102 -0.5886 -0.0528 -0.9608 0.7730 -6.9248 -3.8583 -5.6348 0.5763 1.2736 -2.7717 2.8391 0.1485 0.4841 -3414.1360 -727.9629 -619.2280 3.8712 26.5556 2.1578 -4.7265 -4.9359 -0.7981 -680.7969 -659.9309 -223.2455 1.4888 -2.5627 -7.1847 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= 866 865 865 866 866 MxSgAt= 37 MxSgA2= 37. 1 open 1 0 1 -584.410340318971 -584.507425681907 -0.097085362936 -584.591227114588 -0.083801432681 -584.620913462590 -0.029686348001 -584.623997461120 -0.003083998531 -584.625934165681 -0.001936704560 -584.626686655377 -0.000752489697 -584.627060396693 -0.000373741316 -584.627171881902 -0.000111485209 -584.627223479481 -0.000051597580 -584.627241749633 -0.000018270151 -584.627243569802 -0.000001820169 -584.627233137605 0.000010432197 -584.627224541638 0.000008595967 -584.627172622747 0.000051918891 -584.627197617003 -0.000024994256 -584.627197977734 -0.000000360731 -584.627198128671 -0.000000150938 -584.627198287819 -0.000000159148 -584.627198501729 -0.000000213909 -584.627198600530 -0.000000098801 -584.627198617639 -0.000000017109 -584.627198624640 -0.000000007001 -584.627198627996 -0.000000003357 -584.627198628904 -0.000000000908 -584.627198629002 -0.000000000098 -584.627198629001 0.000000000000 -584.627198629001 0.000000000001 -584.627198629 28 0.4799 5.810486362109e+02 -3.472889547566e+03 1.248009433882e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 64424509440 LenX= 64422931506 LenY= 64422173736 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. 0.4799 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 31 32 33 34 35 36 37 C C C H H H H C H H C H H H C C H C C C C C C C C H H H H H H H H H H H H 13 13 13 1 1 1 1 13 1 1 13 1 1 1 13 13 1 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 1 1 -0.01138 0.01982 0.02934 0.00041 -0.00027 -0.00030 0.00119 0.00160 0.00134 0.00067 0.03541 -0.00778 -0.00132 -0.00015 0.16402 -0.08740 0.00416 -0.06342 -0.00824 -0.05628 0.02112 -0.05792 0.02055 -0.06312 0.01908 -0.00002 -0.00024 -0.00012 0.00003 -0.00123 -0.00147 0.00013 -0.00011 -0.00144 -0.00111 -0.00110 -0.00138 -6.39414 11.14275 16.49358 0.91559 -0.59520 -0.67081 2.66968 0.90149 3.00170 1.49144 19.90643 -17.37990 -2.94665 -0.32524 92.19358 -49.12985 9.29076 -35.65078 -4.62962 -31.63279 11.87171 -32.55804 11.55251 -35.48134 10.72592 -0.03387 -0.54301 -0.25885 0.05657 -2.74148 -3.27636 0.29187 -0.23512 -3.21337 -2.48597 -2.44911 -3.08727 -2.28159 3.97601 5.88532 0.32670 -0.21238 -0.23936 0.95261 0.32168 1.07108 0.53218 7.10311 -6.20158 -1.05144 -0.11605 32.89696 -17.53075 3.31517 -12.72109 -1.65196 -11.28737 4.23612 -11.61752 4.12222 -12.66063 3.82727 -0.01209 -0.19376 -0.09236 0.02019 -0.97823 -1.16909 0.10415 -0.08389 -1.14661 -0.88706 -0.87390 -1.10161 -2.13285 3.71682 5.50167 0.30541 -0.19854 -0.22376 0.89051 0.30071 1.00126 0.49749 6.64007 -5.79731 -0.98290 -0.10849 30.75247 -16.38796 3.09906 -11.89182 -1.54428 -10.55156 3.95997 -10.86019 3.85350 -11.83530 3.57778 -0.01130 -0.18113 -0.08634 0.01887 -0.91446 -1.09288 0.09736 -0.07843 -1.07187 -0.82923 -0.81694 -1.02980 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 31 32 33 34 35 36 37 0.005204 -0.021434 0.001777 -0.002462 0.007057 -0.003537 0.003624 -0.007824 -0.005839 0.001273 -0.018101 0.000989 -0.002426 -0.001915 0.003582 -0.347364 -0.000732 -0.002683 0.173245 -0.002484 0.002913 -0.012932 0.004566 -0.469879 0.002903 0.001375 0.007969 0.000184 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-0.0346 -0.6919 -0.0125 -0.0066 0.0191 -1.672 -0.891 2.563 -0.597 -0.318 0.915 -0.558 -0.297 0.855 1 C 13 0.9365 0.1586 0.3128 0.1124 0.709 -0.6962 -0.3322 0.6872 0.6461 -0.0286 -0.0048 0.0333 -3.833 -0.638 4.47 -1.368 -0.228 1.595 -1.279 -0.213 1.491 2 C 13 0.7042 0.3592 0.6124 -0.3443 -0.5816 0.737 -0.6209 0.7299 0.2859 -0.0259 -0.0174 0.0432 -3.473 -2.328 5.801 -1.239 -0.831 2.07 -1.158 -0.777 1.935 3 C 13 0.6806 0.5265 0.5094 -0.6133 0.7899 0.0031 -0.4008 -0.3145 0.8605 -0.0066 -0.0022 0.0088 -3.52 -1.152 4.672 -1.256 -0.411 1.667 -1.174 -0.384 1.559 4 H 1 0.0042 0.1962 0.9806 -0.5071 0.8455 -0.167 0.8619 0.4966 -0.103 -0.0071 -0.0037 0.0108 -3.769 -1.988 5.757 -1.345 -0.709 2.054 -1.257 -0.663 1.92 5 H 1 0.891 0.451 0.0523 -0.3857 0.8127 -0.4368 -0.2395 0.369 0.8981 -0.0047 -7.0E-4 0.0054 -2.519 -0.351 2.87 -0.899 -0.125 1.024 -0.84 -0.117 0.957 6 H 1 -0.1302 -0.6918 0.7103 0.1323 0.6978 0.7039 0.9826 -0.1856 -7.0E-4 -0.0034 -4.0E-4 0.0038 -1.815 -0.224 2.039 -0.648 -0.08 0.727 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-0.0028 -3.0E-4 0.0031 -1.494 -0.141 1.636 -0.533 -0.05 0.584 -0.498 -0.047 0.546 14 H 1 0.8085 0.4564 0.3717 -0.037 -0.5909 0.8059 -0.5874 0.6653 0.4608 -0.3463 -0.3214 0.6678 -46.477 -43.131 89.607 -16.584 -15.39 31.974 -15.503 -14.387 29.89 15 C 13 0.9225 0.1293 -0.3636 -0.2929 0.848 -0.4418 0.2512 0.5141 0.8201 -0.4466 0.2007 0.2459 -59.93 26.933 32.997 -21.384 9.61 11.774 -19.99 8.984 11.006 16 C 13 0.0874 -0.5493 0.831 0.9869 -0.0661 -0.1475 0.1359 0.833 0.5363 -0.0261 -0.0011 0.0272 -13.941 -0.567 14.508 -4.975 -0.202 5.177 -4.65 -0.189 4.839 17 H 1 0.5545 0.7306 -0.3985 0.75 -0.6462 -0.1411 0.3606 0.2207 0.9063 -0.0334 0.0075 0.0259 -4.477 1.004 3.473 -1.598 0.358 1.239 -1.493 0.335 1.158 18 C 13 0.1133 -0.6194 0.7768 0.0903 0.785 0.6128 0.9894 -7.0E-4 -0.1449 -0.0903 -0.0886 0.1789 -12.117 -11.888 24.004 -4.324 -4.242 8.565 -4.042 -3.965 8.007 19 C 13 -0.569 0.5393 0.6209 0.8187 0.4421 0.3663 -0.0769 0.7168 -0.6931 -0.0352 0.0131 0.0221 -4.725 1.758 2.966 -1.686 0.627 1.058 -1.576 0.586 0.989 20 C 13 0.4346 0.655 0.6182 0.0378 -0.699 0.7141 0.8998 -0.2869 -0.3286 -0.0034 -0.001 0.0044 -0.462 -0.129 0.591 -0.165 -0.046 0.211 -0.154 -0.043 0.197 21 C 13 0.7219 -0.3423 0.6013 -0.6766 -0.1669 0.7172 0.1452 0.9246 0.3521 -0.0365 0.0122 0.0243 -4.897 1.635 3.262 -1.748 0.583 1.164 -1.634 0.545 1.088 22 C 13 -0.2231 -0.2313 0.947 -0.0416 0.9728 0.2278 0.9739 -0.0114 0.2267 -0.0044 -6.0E-4 0.005 -0.594 -0.083 0.677 -0.212 -0.03 0.242 -0.198 -0.028 0.226 23 C 13 0.9883 -0.0104 -0.1523 0.1013 -0.7019 0.705 0.1143 0.7122 0.6927 -0.4869 0.2431 0.2438 -65.339 32.619 32.72 -23.314 11.639 11.675 -21.795 10.88 10.914 24 C 13 -0.4429 0.8964 -0.0189 0.0819 0.0614 0.9947 0.8928 0.439 -0.1006 -0.0044 -3.0E-4 0.0047 -0.587 -0.046 0.634 -0.209 -0.017 0.226 -0.196 -0.015 0.211 25 C 13 -0.5196 -0.5609 0.6445 -0.334 0.8277 0.4511 0.7864 -0.0191 0.6174 -0.0047 5.0E-4 0.0042 -2.487 0.263 2.225 -0.888 0.094 0.794 -0.83 0.088 0.742 26 H 1 0.3464 0.9103 0.2268 -0.2955 -0.1236 0.9473 0.8903 -0.3951 0.2262 -0.0077 -0.004 0.0117 -4.086 -2.13 6.217 -1.458 -0.76 2.218 -1.363 -0.711 2.074 27 H 1 -0.5251 -0.0777 0.8475 -0.6542 0.6738 -0.3436 0.5443 0.7349 0.4047 -0.0038 8.0E-4 0.003 -2.025 0.429 1.595 -0.722 0.153 0.569 -0.675 0.143 0.532 28 H 1 -0.557 0.8228 0.1132 -0.5016 -0.4419 0.7438 0.662 0.3575 0.6588 -0.0036 5.0E-4 0.0031 -1.927 0.29 1.637 -0.688 0.104 0.584 -0.643 0.097 0.546 29 H 1 0.2327 0.2674 0.9351 0.9151 0.2654 -0.3036 -0.3293 0.9263 -0.1829 -0.0059 0.0023 0.0035 -3.132 1.25 1.882 -1.118 0.446 0.672 -1.045 0.417 0.628 30 H 1 0.2048 0.7931 0.5736 0.9216 -0.3537 0.1599 -0.3297 -0.4958 0.8034 -0.0058 0.0024 0.0034 -3.098 1.286 1.812 -1.106 0.459 0.647 -1.033 0.429 0.605 31 H 1 0.4791 0.221 0.8495 -0.5128 0.8559 0.0665 0.7124 0.4675 -0.5234 -0.0071 -0.0022 0.0093 -3.771 -1.197 4.968 -1.345 -0.427 1.773 -1.258 -0.399 1.657 32 H 1 -0.6797 0.7015 -0.214 -0.1145 0.1867 0.9757 0.7245 0.6877 -0.0466 -0.0042 5.0E-4 0.0037 -2.222 0.248 1.973 -0.793 0.089 0.704 -0.741 0.083 0.658 33 H 1 0.0387 -0.1023 0.994 0.1678 0.9813 0.0944 0.9851 -0.1632 -0.0552 -0.0064 0.003 0.0033 -3.406 1.622 1.783 -1.215 0.579 0.636 -1.136 0.541 0.595 34 H 1 0.0222 -0.6781 0.7347 0.7721 -0.4552 -0.4434 0.6351 0.5771 0.5134 -0.0062 0.0022 0.004 -3.327 1.181 2.146 -1.187 0.422 0.766 -1.11 0.394 0.716 35 H 1 -0.0469 0.9615 0.2708 0.4444 -0.2227 0.8677 0.8946 0.161 -0.4168 -0.0066 0.0031 0.0036 -3.546 1.632 1.915 -1.265 0.582 0.683 -1.183 0.544 0.639 36 H 1 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 31 32 33 34 35 36 37 C C C H H H H C H H C H H H C C H C C C C C C C C H H H H H H H H H H H H 13 13 13 1 1 1 1 13 1 1 13 1 1 1 13 13 1 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 1 1 -0.01138 0.01982 0.02934 0.00041 -0.00027 -0.00030 0.00119 0.00160 0.00134 0.00067 0.03541 -0.00778 -0.00132 -0.00015 0.16402 -0.08740 0.00416 -0.06342 -0.00824 -0.05628 0.02112 -0.05792 0.02055 -0.06312 0.01908 -0.00002 -0.00024 -0.00012 0.00003 -0.00123 -0.00147 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3.37741 3.38249 3.38458 3.39451 3.40420 3.40564 3.41310 3.43160 3.43497 3.44326 3.45404 3.45765 3.46248 3.47242 3.49033 3.49337 3.49696 3.51072 3.51317 3.51832 3.53012 3.53069 3.53343 3.54574 3.54715 3.55340 3.55722 3.56598 3.57348 3.57630 3.58568 3.58820 3.60236 3.60592 3.60756 3.61590 3.62462 3.62849 3.63452 3.64338 3.65083 3.65782 3.66651 3.67403 3.67648 3.69064 3.69829 3.70118 3.72511 3.73014 3.73850 3.74186 3.74294 3.75179 3.76060 3.76758 3.77164 3.78097 3.78690 3.79923 3.81090 3.82505 3.83212 3.83528 3.84191 3.84484 3.85224 3.85515 3.87037 3.87463 3.88982 3.89709 3.90629 3.91305 3.91885 3.92881 3.93433 3.94199 3.94968 3.95803 3.96622 3.96991 3.97729 3.98904 3.99776 4.00021 4.01299 4.01899 4.02217 4.03128 4.03955 4.04286 4.04755 4.05521 4.06235 4.06724 4.07412 4.08450 4.08619 4.09638 4.10324 4.11663 4.12709 4.13179 4.14466 4.15013 4.15431 4.16977 4.17511 4.18081 4.19447 4.20152 4.20657 4.21198 4.22050 4.22209 4.23139 4.24017 4.25028 4.25460 4.25674 4.26383 4.27136 4.27829 4.28076 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5.41163 5.41725 5.42808 5.43730 5.44523 5.45603 5.46268 5.49017 5.50197 5.53274 5.53577 5.54531 5.55292 5.57141 5.58186 5.61389 5.61966 5.63221 5.63570 5.65211 5.67002 5.67466 5.68438 5.69658 5.70404 5.70809 5.71775 5.73020 5.75440 5.76165 5.77044 5.79396 5.80534 5.81812 5.87679 5.88697 5.89687 5.92262 5.93999 5.95234 5.98293 5.99028 6.00343 6.01211 22.85221 22.93804 23.29572 23.39848 23.43260 23.44403 23.47997 23.52092 23.56666 23.59077 23.60600 23.61573 23.68551 23.69909 23.83917 1-A. -1.0854 -0.7127 -0.4882 1.3872 -93.3220 -94.5865 -92.7390 -0.5886 -0.0528 -0.9608 0.2272 -1.0374 0.8102 -0.5886 -0.0528 -0.9608 0.7730 -6.9248 -3.8583 -5.6348 0.5763 1.2736 -2.7717 2.8391 0.1485 0.4841 -3414.1360 -727.9629 -619.2280 3.8712 26.5556 2.1578 -4.7265 -4.9359 -0.7981 -680.7969 -659.9309 -223.2455 1.4888 -2.5627 -7.1847 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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) GINC-MOLSCI-D140-105 FOO 20-Jun-2026 0 Title Card Required 0 1 Version=ES64L-G16RevC.02 State=1-A HF=-584.6271986 S2=0.479886 S2-1=0. S2A=0.062286 RMSD=1.242e-09 Dipole=0.4270376,0.2803833,-0.1920783 Quadrupole=0.1689129,-0.7712511,0.6023382,-0.437598,0.0392272,0.7143038 PG=C01 [X(C15H22)] 0 -2.943713 -1.442731 -0.2588 0 -2.938188 1.011204 0.180066 0 -3.741214 -0.108352 -0.554809 0 -2.699441 -1.99116 -1.179905 0 -3.514067 -2.11357 0.402651 0 -3.819836 0.087585 -1.635875 0 -4.76602 -0.158054 -0.155874 0 -2.356302 0.212325 1.357079 0 -1.634546 0.783412 1.956537 0 -3.116869 -0.216457 2.027658 0 -1.610332 1.323656 -0.566707 0 -1.052188 2.116435 -0.036609 0 -1.750593 1.666643 -1.603717 0 -3.549631 1.89752 0.414686 0 -1.733859 -0.809431 0.40504 0 -0.97033 -0.074304 -0.534132 0 -0.819413 -0.545906 -1.512415 0 1.341475 -1.54182 -0.299712 0 1.133253 -0.020962 -0.130369 0 1.520858 0.922158 -1.292975 0 3.051435 0.833179 -1.088776 0 1.11442 0.536073 1.309628 0 2.648117 0.585337 1.50313 0 2.891196 -0.047209 0.142015 0 2.859244 -1.558454 0.00252 0 1.087174 -1.873995 -1.31926 0 0.705455 -2.10485 0.4038 0 1.163519 0.554357 -2.268215 0 1.10886 1.932847 -1.149268 0 3.587318 0.332979 -1.909814 0 3.552569 1.793059 -0.89049 0 0.59628 -0.163403 1.984296 0 0.612865 1.51337 1.384443 0 3.032277 -0.004898 2.349076 0 3.058365 1.603517 1.583126 0 3.132001 -2.087476 0.928166 0 3.489564 -1.945974 -0.812176