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;4;7;8;11;14;21;22;23;24;25;26;29;5;6;9;10;12;13;15;16;17;18;19;20;27;28;30;31;32;33;34;35;36;37/rA:37nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0C0H0H0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.526,-.169,-.3425;.8116,-1.618,-.3857;1.0132,.9607,-.3044;2.3153,-1.8569,-.584;.471,-2.0876,.5538;.2437,-2.1083,-1.1924;2.0053,2.0237,-.1714;3.2557,-1.161,.4217;2.4869,-2.9449,-.5388;2.5888,-1.5485,-1.6074;3.2299,1.4929,.5968;2.312,2.3646,-1.1755;1.5997,2.9116,.3423;3.8692,.21,.0385;2.7526,-1.0788,1.4014;4.1014,-1.8465,.5883;3.991,2.2908,.6102;2.9431,1.3238,1.6487;3.9415,.2866,-1.0613;4.911,.2054,.3965;-1.6097,-.0708,-.094;-1.9898,1.2794,-.7253;-1.7824,-.1715,1.4366;-3.4616,-.3387,-.0999;-2.4061,-1.1606,-.7467;-3.5174,1.0451,-.7471;-1.5107,1.4191,-1.7078;-1.6786,2.1144,-.0822;-3.3071,-.3968,1.4257;-1.4705,.7592,1.9298;-1.1912,-.9936,1.8727;-2.3946,-1.1572,-1.8432;-2.2563,-2.1639,-.3302;-4.0838,1.7644,-.1399;-3.9615,1.0322,-1.7551;-3.6355,-1.357,1.8552;-3.8716,.4022,1.9256; /opt/g16/c02-avx2/g16/g16 /opt/g16/c02-avx2/g16/l1.exe "/fast/scratch/foo/job_830_K-TS-cyclooctyne-fo_tight_redo_stableSP/Gau-25119.inp" -scrdir="/fast/scratch/foo/job_830_K-TS-cyclooctyne-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 31 32 33 34 35 36 37 12 12 12 12 1 1 12 12 1 1 12 1 1 12 1 1 1 1 1 1 12 12 12 12 12 12 1 1 12 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 0 0 1 1 0 1 1 0 1 1 1 1 1 1 0 0 0 0 0 0 1 1 0 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 1006.5882417420 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 -0.0319286421 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;4;7;8;11;14;21;22;23;24;25;26;29;5;6;9;10;12;13;15;16;17;18;19;20;27;28;30;31;32;33;34;35;36;37/rA:37nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0C0H0H0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.526,-.169,-.3425;.8116,-1.618,-.3857;1.0132,.9607,-.3044;2.3153,-1.8569,-.584;.471,-2.0876,.5539;.2437,-2.1083,-1.1924;2.0052,2.0237,-.1714;3.2557,-1.161,.4217;2.4869,-2.9449,-.5388;2.5888,-1.5485,-1.6073;3.2299,1.4929,.5968;2.312,2.3646,-1.1755;1.5997,2.9116,.3423;3.8692,.21,.0385;2.7526,-1.0788,1.4013;4.1014,-1.8465,.5883;3.991,2.2908,.6102;2.9431,1.3238,1.6487;3.9416,.2866,-1.0613;4.911,.2054,.3965;-1.6097,-.0708,-.0941;-1.9898,1.2794,-.7253;-1.7824,-.1715,1.4366;-3.4616,-.3387,-.0999;-2.4061,-1.1606,-.7467;-3.5174,1.0451,-.7471;-1.5107,1.4191,-1.7078;-1.6786,2.1144,-.0821;-3.3071,-.3968,1.4257;-1.4705,.7592,1.9298;-1.1912,-.9936,1.8727;-2.3946,-1.1572,-1.8432;-2.2563,-2.1638,-.3302;-4.0838,1.7644,-.1399;-3.9615,1.0322,-1.7551;-3.6355,-1.357,1.8552;-3.8716,.4022,1.9256; 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4.980901 5.599571 5.398709 7.048318 5.190288 5.741073 6.447035 7.450098 7.596505 7.617320 7.306595 7.190620 6.224081 7.969837 6.807942 8.391289 8.192514 6.882277 8.365403 8.916898 3.068995 3.367110 2.221062 2.195345 3.425050 2.771628 4.450737 3.431030 1.098604 2.427543 3.022557 4.337823 3.779178 2.483317 3.735263 1.776319 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;4;7;8;11;14;21;22;23;24;25;26;29;5;6;9;10;12;13;15;16;17;18;19;20;27;28;30;31;32;33;34;35;36;37/rA:37nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0C0H0H0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.526,-.169,-.3425;.8116,-1.618,-.3857;1.0132,.9607,-.3044;2.3153,-1.8569,-.584;.471,-2.0876,.5539;.2437,-2.1083,-1.1924;2.0052,2.0237,-.1714;3.2557,-1.161,.4217;2.4869,-2.9449,-.5388;2.5888,-1.5485,-1.6073;3.2299,1.4929,.5968;2.312,2.3646,-1.1755;1.5997,2.9116,.3423;3.8692,.21,.0385;2.7526,-1.0788,1.4013;4.1014,-1.8465,.5883;3.991,2.2908,.6102;2.9431,1.3238,1.6487;3.9416,.2866,-1.0613;4.911,.2054,.3965;-1.6097,-.0708,-.0941;-1.9898,1.2794,-.7253;-1.7824,-.1715,1.4366;-3.4616,-.3387,-.0999;-2.4061,-1.1606,-.7467;-3.5174,1.0451,-.7471;-1.5107,1.4191,-1.7078;-1.6786,2.1144,-.0821;-3.3071,-.3968,1.4257;-1.4705,.7592,1.9298;-1.1912,-.9936,1.8727;-2.3946,-1.1572,-1.8432;-2.2563,-2.1638,-.3302;-4.0838,1.7644,-.1399;-3.9615,1.0322,-1.7551;-3.6355,-1.357,1.8552;-3.8716,.4022,1.9256; 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1.24924 1.25472 1.26423 1.27309 1.28156 1.28690 1.28860 1.29533 1.30044 1.31135 1.31670 1.32022 1.32486 1.33276 1.34196 1.34754 1.35863 1.36415 1.36749 1.37352 1.38916 1.39539 1.40224 1.40811 1.41891 1.42551 1.42852 1.43806 1.44475 1.45134 1.45318 1.47344 1.47891 1.48236 1.49308 1.49653 1.50288 1.50820 1.51458 1.52184 1.52638 1.53201 1.53525 1.53951 1.55023 1.55325 1.55851 1.56770 1.56879 1.57266 1.57532 1.58566 1.58883 1.60064 1.60342 1.61679 1.61966 1.63338 1.63474 1.65335 1.65441 1.66499 1.66807 1.67802 1.68188 1.69658 1.70423 1.70533 1.71720 1.72916 1.73241 1.74747 1.75715 1.76666 1.76975 1.78166 1.78798 1.79277 1.80463 1.81838 1.82898 1.83490 1.84054 1.84721 1.86111 1.86715 1.88581 1.89887 1.91223 1.92864 1.94736 1.94848 1.96589 1.97125 1.98357 1.99517 2.02415 2.02996 2.06009 2.08000 2.08751 2.10407 2.12141 2.14162 2.14981 2.15334 2.19506 2.20074 2.21820 2.23303 2.24501 2.26980 2.29302 2.31389 2.32648 2.33624 2.35365 2.38689 2.41587 2.42556 2.44012 2.46550 2.47446 2.47844 2.48605 2.49161 2.50053 2.51673 2.52753 2.54987 2.55960 2.56218 2.57683 2.58539 2.59331 2.60754 2.61380 2.62490 2.63161 2.63622 2.65047 2.65317 2.65945 2.66342 2.67038 2.67773 2.67965 2.68232 2.70788 2.71155 2.72587 2.73378 2.73664 2.74400 2.75404 2.76564 2.77869 2.78903 2.78933 2.79548 2.80289 2.80964 2.82285 2.82812 2.84002 2.86272 2.86865 2.87417 2.88089 2.89344 2.89944 2.91233 2.92236 2.92684 2.93030 2.93336 2.94768 2.95134 2.96351 2.96492 2.97941 2.98921 3.00020 3.01091 3.02140 3.02563 3.03066 3.04218 3.04975 3.06580 3.07443 3.08950 3.09284 3.09801 3.10471 3.11120 3.11984 3.12397 3.12594 3.13538 3.14300 3.15853 3.16176 3.16563 3.17510 3.17727 3.18986 3.19419 3.20258 3.20787 3.20955 3.21483 3.21918 3.22403 3.23108 3.24062 3.25008 3.26243 3.26317 3.27518 3.28304 3.28441 3.28609 3.29811 3.30180 3.30816 3.31181 3.32451 3.33590 3.33826 3.33957 3.34574 3.35803 3.36955 3.37229 3.37699 3.39091 3.39459 3.40137 3.41113 3.42508 3.42685 3.43562 3.44383 3.45061 3.45289 3.46065 3.46982 3.48309 3.48966 3.49122 3.50187 3.50871 3.51281 3.52109 3.52200 3.54117 3.54671 3.55415 3.56466 3.56596 3.57551 3.58156 3.58565 3.59775 3.60526 3.60821 3.62110 3.62816 3.63473 3.63556 3.64935 3.65443 3.66347 3.67377 3.68112 3.68738 3.69356 3.69622 3.70344 3.71710 3.72494 3.73538 3.74100 3.74702 3.75334 3.75679 3.75979 3.76463 3.77381 3.77908 3.78946 3.79443 3.79719 3.80969 3.81428 3.82068 3.83144 3.84319 3.85409 3.85701 3.87256 3.87511 3.88591 3.88954 3.90471 3.90832 3.91515 3.92247 3.93248 3.93635 3.94133 3.95067 3.95487 3.95954 3.96991 3.98088 3.99216 4.00044 4.00373 4.02293 4.02568 4.02781 4.03578 4.03911 4.05275 4.06465 4.07530 4.07704 4.08385 4.08775 4.09368 4.11694 4.12668 4.13002 4.13289 4.13933 4.14311 4.15201 4.15873 4.16283 4.17394 4.17485 4.18015 4.18626 4.19026 4.19967 4.20630 4.21278 4.21717 4.23010 4.23408 4.24097 4.24703 4.26003 4.26159 4.26402 4.26638 4.28277 4.29069 4.29599 4.30572 4.31371 4.31862 4.32280 4.33170 4.33762 4.34329 4.34657 4.35735 4.36320 4.36372 4.37268 4.37597 4.39324 4.40434 4.41083 4.41511 4.42282 4.43196 4.44416 4.44869 4.45671 4.46958 4.47439 4.47795 4.49189 4.50034 4.50749 4.51070 4.51442 4.52245 4.53624 4.54528 4.56468 4.57134 4.58147 4.59165 4.60748 4.62111 4.62508 4.63291 4.64278 4.65049 4.66079 4.66769 4.67943 4.69424 4.70228 4.72624 4.73542 4.74202 4.74693 4.75430 4.76391 4.77117 4.78549 4.79097 4.82005 4.82484 4.82866 4.84302 4.85035 4.85365 4.87991 4.88350 4.89582 4.91042 4.91972 4.93028 4.94114 4.95032 4.95348 4.96627 4.97286 4.97367 4.98886 5.00634 5.00983 5.01474 5.02350 5.03364 5.04004 5.04994 5.05395 5.06976 5.08591 5.09495 5.10601 5.11678 5.12725 5.13654 5.15012 5.15863 5.16628 5.17239 5.18472 5.19168 5.19353 5.19691 5.21008 5.21679 5.21930 5.23530 5.26166 5.27923 5.30595 5.31007 5.31575 5.33576 5.34306 5.34470 5.37222 5.38129 5.41048 5.43287 5.44016 5.45155 5.46465 5.48719 5.49150 5.49324 5.50344 5.51759 5.52466 5.53323 5.53855 5.55294 5.57008 5.58697 5.59504 5.60427 5.61567 5.62363 5.63102 5.63746 5.64402 5.64704 5.65235 5.65845 5.68052 5.69192 5.70542 5.71901 5.72402 5.74651 5.77597 5.79179 5.80012 5.80824 5.82445 5.83284 5.84426 5.84750 5.87063 5.90553 5.91419 5.92657 5.94432 5.98963 6.01773 22.87296 22.93083 23.23957 23.33022 23.40993 23.43761 23.45399 23.49280 23.51241 23.52461 23.58696 23.62358 23.69708 23.71399 23.91572 -10.30382 -10.29940 -10.29437 -10.28818 -10.28674 -10.28371 -10.28124 -10.28061 -10.28010 -10.27945 -10.27916 -10.27797 -10.27643 -10.27135 -10.26275 -0.99894 -0.92130 -0.88233 -0.85790 -0.84821 -0.80786 -0.78591 -0.76993 -0.76403 -0.69263 -0.68305 -0.66073 -0.64991 -0.58325 -0.57144 -0.56745 -0.55978 -0.55309 -0.54137 -0.52186 -0.51603 -0.50241 -0.49616 -0.49170 -0.47208 -0.46814 -0.46221 -0.45958 -0.45690 -0.45078 -0.43124 -0.42370 -0.41081 -0.40337 -0.39483 -0.39269 -0.37796 -0.37458 -0.33637 -0.32058 -0.22517 0.03612 0.09852 0.11375 0.11872 0.12192 0.12785 0.13509 0.14121 0.14794 0.15710 0.16067 0.16499 0.16993 0.17633 0.18029 0.18200 0.18494 0.19017 0.19299 0.19810 0.20938 0.21204 0.21410 0.22132 0.23116 0.24668 0.24974 0.25617 0.26230 0.26970 0.27342 0.27533 0.27783 0.28635 0.28770 0.29776 0.29993 0.30884 0.31656 0.31988 0.32583 0.32865 0.33281 0.33715 0.34275 0.34689 0.35559 0.35929 0.37306 0.37680 0.38828 0.39183 0.39998 0.40054 0.40711 0.41439 0.41769 0.43449 0.43594 0.44543 0.45551 0.45845 0.46225 0.46315 0.46801 0.48142 0.48554 0.49405 0.49582 0.49818 0.49991 0.50373 0.50649 0.50954 0.51568 0.52061 0.52182 0.52721 0.52902 0.53150 0.53416 0.53762 0.54067 0.54649 0.54802 0.55209 0.55266 0.56146 0.56261 0.56783 0.57069 0.57743 0.57858 0.58280 0.59149 0.59266 0.60064 0.60608 0.60897 0.61444 0.62234 0.63181 0.63576 0.64204 0.65280 0.67092 0.67724 0.69167 0.70546 0.71222 0.72299 0.74240 0.74853 0.75618 0.76404 0.76721 0.78020 0.79504 0.80641 0.81373 0.83175 0.84150 0.84722 0.85506 0.85895 0.86032 0.88070 0.88565 0.89672 0.90441 0.91205 0.92455 0.92670 0.93327 0.93553 0.94571 0.95300 0.95625 0.96249 0.96998 0.97515 0.98276 0.99935 1.00194 1.00789 1.01496 1.02225 1.03421 1.03913 1.04320 1.05118 1.06427 1.07333 1.07714 1.08713 1.08849 1.09970 1.10956 1.13029 1.13314 1.13443 1.14202 1.15118 1.15621 1.15921 1.16776 1.17501 1.18042 1.18453 1.18871 1.19341 1.19671 1.20347 1.20916 1.21320 1.22132 1.22470 1.22783 1.23270 1.23496 1.24604 1.24880 1.25575 1.26396 1.27254 1.28090 1.28677 1.28898 1.29534 1.30006 1.31182 1.31685 1.32029 1.32573 1.33223 1.34235 1.34697 1.35876 1.36379 1.36708 1.37312 1.38892 1.39534 1.40237 1.40832 1.41887 1.42577 1.42822 1.43776 1.44476 1.45192 1.45289 1.47283 1.47874 1.48194 1.49271 1.49626 1.50247 1.50878 1.51441 1.52160 1.52672 1.53139 1.53539 1.53946 1.55018 1.55292 1.55840 1.56772 1.56885 1.57215 1.57562 1.58562 1.58894 1.60020 1.60305 1.61655 1.61973 1.63313 1.63444 1.65272 1.65401 1.66492 1.66846 1.67787 1.68185 1.69622 1.70415 1.70504 1.71685 1.72875 1.73306 1.74730 1.75763 1.76668 1.76997 1.78131 1.78779 1.79243 1.80453 1.81891 1.82900 1.83373 1.84044 1.84704 1.86283 1.86705 1.88555 1.89873 1.91134 1.92863 1.94577 1.94809 1.96557 1.97101 1.98348 1.99477 2.02380 2.02910 2.06005 2.08060 2.08767 2.10476 2.12165 2.14165 2.14996 2.15211 2.19440 2.20096 2.21752 2.23319 2.24526 2.26986 2.29241 2.31485 2.32789 2.33621 2.35303 2.38664 2.41578 2.42483 2.43932 2.46469 2.47325 2.47796 2.48527 2.49341 2.50150 2.51616 2.52803 2.54987 2.55928 2.56174 2.57649 2.58464 2.59390 2.60778 2.61543 2.62439 2.63146 2.63557 2.65070 2.65306 2.65964 2.66344 2.67020 2.67809 2.67905 2.68265 2.70789 2.71081 2.72471 2.73317 2.73690 2.74327 2.75359 2.76687 2.77891 2.78849 2.78976 2.79429 2.80289 2.81025 2.82191 2.82819 2.84046 2.86259 2.86787 2.87428 2.88039 2.89298 2.89952 2.91222 2.92221 2.92734 2.93041 2.93295 2.94744 2.95084 2.96220 2.96448 2.98010 2.98976 2.99890 3.00982 3.02137 3.02580 3.03122 3.04214 3.04893 3.06511 3.07411 3.08851 3.09298 3.09839 3.10469 3.11141 3.12011 3.12402 3.12516 3.13434 3.14243 3.15795 3.16182 3.16548 3.17467 3.17751 3.18988 3.19383 3.20317 3.20775 3.20906 3.21499 3.21923 3.22376 3.23111 3.23964 3.24973 3.26196 3.26320 3.27511 3.28269 3.28429 3.28584 3.29845 3.30114 3.30947 3.31208 3.32482 3.33535 3.33818 3.33936 3.34564 3.35724 3.36771 3.37281 3.37657 3.39140 3.39377 3.40170 3.41127 3.42566 3.42689 3.43675 3.44436 3.45092 3.45285 3.46041 3.46904 3.48380 3.49066 3.49186 3.49985 3.50889 3.51296 3.52149 3.52235 3.54086 3.54709 3.55389 3.56412 3.56664 3.57522 3.57909 3.58531 3.59744 3.60522 3.60837 3.62134 3.62867 3.63471 3.63576 3.64925 3.65474 3.66359 3.67400 3.68106 3.68719 3.69356 3.69644 3.70347 3.71702 3.72532 3.73500 3.74088 3.74685 3.75293 3.75772 3.75969 3.76456 3.77487 3.77937 3.78942 3.79397 3.79742 3.81069 3.81452 3.82092 3.83140 3.84310 3.85388 3.85774 3.87251 3.87549 3.88622 3.88995 3.90385 3.90836 3.91478 3.92238 3.93354 3.93658 3.94134 3.95095 3.95545 3.96018 3.96929 3.98105 3.99243 4.00066 4.00546 4.02397 4.02711 4.02807 4.03578 4.03911 4.05360 4.06414 4.07600 4.07669 4.08390 4.08682 4.09353 4.11721 4.12708 4.13084 4.13282 4.13958 4.14318 4.15248 4.15907 4.16243 4.17435 4.17473 4.18033 4.18689 4.19008 4.19947 4.20676 4.21269 4.21743 4.22990 4.23367 4.24094 4.24703 4.26127 4.26166 4.26393 4.26605 4.28322 4.29033 4.29599 4.30569 4.31358 4.31830 4.32216 4.33148 4.33780 4.34278 4.34730 4.35744 4.36322 4.36385 4.37272 4.37650 4.39348 4.40415 4.41056 4.41551 4.42238 4.43175 4.44432 4.44861 4.45657 4.46949 4.47462 4.47765 4.49154 4.49988 4.50743 4.51056 4.51510 4.52228 4.53604 4.54616 4.56502 4.57141 4.58100 4.59215 4.60753 4.62080 4.62531 4.63346 4.64333 4.65009 4.66152 4.66729 4.67963 4.69427 4.70210 4.72607 4.73581 4.74179 4.74781 4.75407 4.76401 4.77072 4.78563 4.79083 4.81970 4.82444 4.82869 4.84296 4.85065 4.85393 4.87915 4.88328 4.89601 4.90968 4.91939 4.93030 4.94121 4.95010 4.95337 4.96607 4.97250 4.97419 4.98861 5.00688 5.01018 5.01451 5.02357 5.03364 5.03995 5.04974 5.05378 5.06980 5.08637 5.09515 5.10575 5.11669 5.12601 5.13652 5.14941 5.15900 5.16598 5.17260 5.18519 5.19221 5.19358 5.19679 5.21020 5.21660 5.21917 5.23530 5.26089 5.27905 5.30617 5.31032 5.31610 5.33605 5.34316 5.34460 5.37148 5.38141 5.41042 5.43267 5.44045 5.45152 5.46444 5.48701 5.49117 5.49305 5.50317 5.51742 5.52434 5.53310 5.53836 5.55291 5.56991 5.58710 5.59501 5.60412 5.61549 5.62347 5.63090 5.63741 5.64432 5.64698 5.65227 5.65844 5.68072 5.69215 5.70519 5.71902 5.72438 5.74645 5.77575 5.79182 5.79984 5.80857 5.82445 5.83269 5.84397 5.84709 5.87025 5.90544 5.91396 5.92668 5.94322 5.98929 6.01732 22.87657 22.93135 23.23923 23.33003 23.40979 23.43754 23.45389 23.49260 23.51216 23.52424 23.58712 23.62292 23.69724 23.71408 23.91364 1-A. 1.2111 0.0720 0.3532 1.2636 -95.9734 -89.9745 -93.3071 -0.6543 -0.8750 0.6709 -2.8884 3.1105 -0.2221 -0.6543 -0.8750 0.6709 41.4323 0.3036 -3.3619 5.3387 13.6502 4.7237 -2.0138 -0.3070 2.4792 -1.5447 -4130.3788 -971.5628 -486.8340 -44.1855 -18.2043 8.8077 3.6653 6.4293 2.9641 -820.3561 -742.6511 -245.1138 -2.2926 -9.1300 1.8594 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= 863 863 863 863 863 MxSgAt= 37 MxSgA2= 37. 1 open 1 0 1 -584.420825751892 -584.527322671369 -0.106496919478 -584.628431373923 -0.101108702554 -584.650025199468 -0.021593825545 -584.652485726217 -0.002460526750 -584.654253192496 -0.001767466278 -584.655023023514 -0.000769831019 -584.655632555460 -0.000609531945 -584.655954087350 -0.000321531890 -584.656155469748 -0.000201382398 -584.656255789715 -0.000100319967 -584.656306402566 -0.000050612851 -584.656320047683 -0.000013645116 -584.656319641333 0.000000406350 -584.656312415391 0.000007225942 -584.656304151997 0.000008263394 -584.656297950046 0.000006201951 -584.656287030629 0.000010919417 -584.656247147952 0.000039882678 -584.656284932414 -0.000037784463 -584.656285098247 -0.000000165833 -584.656285108605 -0.000000010358 -584.656285114725 -0.000000006120 -584.656285119937 -0.000000005212 -584.656285124843 -0.000000004906 -584.656285130391 -0.000000005548 -584.656285137853 -0.000000007462 -584.656285143337 -0.000000005484 -584.656285145761 -0.000000002424 -584.656285146074 -0.000000000313 -584.656285146108 -0.000000000034 -584.656285146140 -0.000000000032 -584.656285146 32 0.2214 5.810577483606e+02 -3.367533243437e+03 1.195262896830e+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. 0.2214 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 C H H C C H H C H H C H H H H H H C C C C C C H H C H H H H H H H H 13 13 13 13 1 1 13 13 1 1 13 1 1 13 1 1 1 1 1 1 13 13 13 13 13 13 1 1 13 1 1 1 1 1 1 1 1 0.04829 -0.02045 -0.03610 0.00615 0.00108 0.00122 0.00611 0.00015 0.00027 -0.00006 -0.01408 -0.00101 -0.00531 -0.00035 -0.00004 -0.00023 -0.00067 0.00023 -0.00001 0.00003 -0.02386 0.03083 0.02994 0.03618 -0.00229 -0.01117 -0.00012 -0.00033 -0.01506 -0.00022 -0.00069 0.00029 0.00055 0.00017 0.00240 0.00236 0.00017 27.14494 -11.49439 -20.29337 3.45451 2.40302 2.72911 3.43614 0.08256 0.60235 -0.14096 -7.91584 -2.26366 -11.86630 -0.19810 -0.08569 -0.50915 -1.49953 0.51119 -0.01572 0.07328 -13.41400 17.33001 16.82954 20.33388 -1.28689 -6.27823 -0.26611 -0.74024 -8.46464 -0.49091 -1.54439 0.64160 1.23393 0.38160 5.35718 5.26566 0.38961 9.68599 -4.10148 -7.24118 1.23266 0.85746 0.97382 1.22610 0.02946 0.21493 -0.05030 -2.82457 -0.80773 -4.23419 -0.07069 -0.03058 -0.18168 -0.53507 0.18241 -0.00561 0.02615 -4.78645 6.18378 6.00520 7.25564 -0.45919 -2.24023 -0.09496 -0.26414 -3.02039 -0.17517 -0.55108 0.22894 0.44030 0.13616 1.91157 1.87892 0.13902 9.05458 -3.83412 -6.76914 1.15230 0.80156 0.91033 1.14617 0.02754 0.20092 -0.04702 -2.64044 -0.75508 -3.95817 -0.06608 -0.02858 -0.16983 -0.50019 0.17052 -0.00524 0.02444 -4.47443 5.78067 5.61373 6.78265 -0.42926 -2.09419 -0.08877 -0.24692 -2.82350 -0.16375 -0.51515 0.21402 0.41160 0.12729 1.78696 1.75643 0.12996 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 0.109108 0.011378 -0.180479 0.004350 0.001327 0.001161 -0.007736 0.000295 0.000168 0.000562 -0.009979 -0.001151 0.001977 -0.001900 0.000409 -0.000032 -0.001290 -0.000084 -0.001584 -0.000784 -0.324536 0.016963 0.021162 0.343132 0.005253 -0.011561 0.000173 -0.001610 -0.013606 0.001769 0.003176 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-12.928 -2.199 15.127 -4.613 -0.785 5.398 -4.312 -0.733 5.046 1 C 13 -0.1903 0.9817 -0.0097 0.9769 0.1904 0.0967 -0.0968 -0.0089 0.9953 -0.0266 0.0128 0.0138 -3.57 1.717 1.853 -1.274 0.613 0.661 -1.191 0.573 0.618 2 C 13 0.8726 -0.4847 -0.0607 0.0191 -0.0902 0.9957 0.4881 0.87 0.0695 -0.2929 0.1145 0.1784 -39.306 15.369 23.937 -14.025 5.484 8.541 -13.111 5.127 7.984 3 C 13 0.1814 0.9833 -0.0117 0.1646 -0.0187 0.9862 0.9695 -0.1809 -0.1653 -0.0037 -0.0011 0.0048 -0.491 -0.151 0.643 -0.175 -0.054 0.229 -0.164 -0.051 0.214 4 C 13 -0.0668 0.8272 -0.558 -0.5117 0.4517 0.7308 0.8565 0.3343 0.3931 -0.0019 1.0E-4 0.0018 -1.013 0.064 0.948 -0.361 0.023 0.338 -0.338 0.021 0.316 5 H 1 0.0914 0.8129 0.5752 0.6538 -0.4847 0.581 0.7511 0.323 -0.5758 -0.0022 3.0E-4 0.0018 -1.158 0.174 0.983 -0.413 0.062 0.351 -0.386 0.058 0.328 6 H 1 0.9456 0.3225 0.0438 -0.3023 0.8208 0.4847 0.1204 -0.4715 0.8736 -0.0091 0.0035 0.0056 -1.221 0.465 0.756 -0.436 0.166 0.27 -0.407 0.155 0.252 7 C 13 -0.4988 0.8409 -0.2098 0.2454 0.3692 0.8963 0.8312 0.3956 -0.3906 -0.0018 8.0E-4 0.001 -0.247 0.111 0.137 -0.088 0.039 0.049 -0.083 0.037 0.046 8 C 13 -0.345 0.9328 0.1041 0.2551 -0.0136 0.9668 0.9033 0.3601 -0.2333 -5.0E-4 2.0E-4 3.0E-4 -0.256 0.119 0.138 -0.091 0.042 0.049 -0.085 0.04 0.046 9 H 1 -0.2755 0.9078 0.3162 0.7724 0.0133 0.635 -0.5722 -0.4191 0.7049 -0.0017 5.0E-4 0.0011 -0.882 0.289 0.593 -0.315 0.103 0.212 -0.294 0.097 0.198 10 H 1 0.819 -0.1689 0.5484 -0.4626 0.3712 0.8051 0.3395 0.9131 -0.2259 -0.0197 0.0096 0.01 -2.641 1.294 1.347 -0.942 0.462 0.481 -0.881 0.432 0.449 11 C 13 0.6733 0.625 -0.3951 0.724 -0.4487 0.5239 -0.1502 0.6388 0.7546 -0.0047 0.0017 0.003 -2.491 0.915 1.576 -0.889 0.326 0.562 -0.831 0.305 0.526 12 H 1 0.3483 0.8813 0.3193 0.4453 -0.4553 0.771 0.8249 -0.1264 -0.551 -0.0059 0.0027 0.0032 -3.133 1.445 1.688 -1.118 0.516 0.602 -1.045 0.482 0.563 13 H 1 0.9236 -0.3471 0.1628 0.3785 0.8933 -0.2425 -0.0613 0.2855 0.9564 -0.0024 0.0011 0.0013 -0.324 0.145 0.179 -0.116 0.052 0.064 -0.108 0.048 0.06 14 C 13 -0.3892 0.7677 -0.5091 0.8012 0.0094 -0.5984 0.4546 0.6407 0.6187 -0.0016 7.0E-4 9.0E-4 -0.855 0.393 0.462 -0.305 0.14 0.165 -0.285 0.131 0.154 15 H 1 -0.6083 0.7731 -0.18 -0.4723 -0.1703 0.8648 0.6379 0.611 0.4688 -7.0E-4 3.0E-4 4.0E-4 -0.398 0.171 0.226 -0.142 0.061 0.081 -0.133 0.057 0.075 16 H 1 0.8558 0.4701 0.2157 -0.2899 0.7813 -0.5527 -0.4284 0.4105 0.8049 -0.0022 6.0E-4 0.0017 -1.198 0.31 0.888 -0.427 0.11 0.317 -0.4 0.103 0.296 17 H 1 0.521 -0.0451 0.8524 0.8301 0.2596 -0.4936 -0.199 0.9647 0.1727 -0.0032 0.001 0.0022 -1.683 0.531 1.151 -0.6 0.19 0.411 -0.561 0.177 0.384 18 H 1 0.9034 -0.3178 -0.2878 0.4162 0.4887 0.7668 0.103 0.8125 -0.5738 -0.0022 0.001 0.0012 -1.153 0.514 0.639 -0.411 0.183 0.228 -0.385 0.171 0.213 19 H 1 0.9189 -0.3729 0.1288 0.273 0.8367 0.4747 -0.2848 -0.4011 0.8706 -0.001 4.0E-4 6.0E-4 -0.547 0.215 0.332 -0.195 0.077 0.118 -0.182 0.072 0.111 20 H 1 0.9763 -0.105 -0.189 0.0897 -0.5987 0.7959 0.1967 0.794 0.5751 -0.3493 0.1668 0.1824 -46.869 22.389 24.479 -16.724 7.989 8.735 -15.634 7.468 8.165 21 C 13 -0.4875 0.837 -0.2485 0.0089 0.2893 0.9572 0.8731 0.4644 -0.1485 -0.0168 -0.0107 0.0275 -2.26 -1.431 3.691 -0.806 -0.511 1.317 -0.754 -0.477 1.231 22 C 13 -0.3664 -0.0437 0.9294 -0.127 0.9919 -0.0034 0.9218 0.1193 0.369 -0.0172 -0.0106 0.0278 -2.306 -1.427 3.734 -0.823 -0.509 1.332 -0.769 -0.476 1.245 23 C 13 -0.4451 0.7234 0.5278 0.0856 -0.5523 0.8292 0.8914 0.4143 0.184 -0.2534 -0.2439 0.4973 -34.002 -32.731 66.733 -12.133 -11.679 23.812 -11.342 -10.918 22.26 24 C 13 0.552 0.6192 0.5585 0.0036 -0.6715 0.741 0.8338 -0.407 -0.3729 -0.0061 -0.0041 0.0102 -0.821 -0.553 1.374 -0.293 -0.197 0.49 -0.274 -0.184 0.458 25 C 13 0.9677 -0.2366 0.0865 0.0016 0.3492 0.9371 0.2519 0.9067 -0.3383 -0.0133 -9.0E-4 0.0143 -1.786 -0.126 1.913 -0.637 -0.045 0.682 -0.596 -0.042 0.638 26 C 13 0.6191 -0.464 0.6336 0.3886 0.8821 0.2663 -0.6825 0.0814 0.7264 -0.0057 0.001 0.0048 -3.066 0.511 2.555 -1.094 0.182 0.912 -1.023 0.17 0.852 27 H 1 0.7263 -0.6852 0.0554 -0.403 -0.3591 0.8418 0.5569 0.6337 0.537 -0.0061 0.002 0.0041 -3.237 1.052 2.185 -1.155 0.375 0.78 -1.08 0.351 0.729 28 H 1 0.9428 0.093 -0.3201 -0.1021 0.9947 -0.0117 0.3173 0.0437 0.9473 -0.0171 0.0017 0.0154 -2.29 0.227 2.064 -0.817 0.081 0.736 -0.764 0.076 0.688 29 C 13 -0.4271 0.0288 0.9037 -0.4277 0.8742 -0.23 0.7966 0.4848 0.361 -0.0057 0.0018 0.0039 -3.042 0.956 2.086 -1.086 0.341 0.744 -1.015 0.319 0.696 30 H 1 -0.2667 -0.3458 0.8996 0.2729 0.8681 0.4146 0.9243 -0.3561 0.1372 -0.0052 0.0011 0.004 -2.762 0.601 2.161 -0.985 0.214 0.771 -0.921 0.2 0.721 31 H 1 0.7132 0.295 0.6358 -0.0882 0.9377 -0.3361 0.6953 -0.1836 -0.6948 -0.0074 -0.0013 0.0087 -3.948 -0.676 4.625 -1.409 -0.241 1.65 -1.317 -0.226 1.543 32 H 1 0.6436 0.7596 -0.0941 0.0501 0.0809 0.9955 0.7638 -0.6453 0.014 -0.0075 -0.0012 0.0087 -3.998 -0.633 4.631 -1.427 -0.226 1.652 -1.334 -0.211 1.545 33 H 1 0.8798 0.0314 -0.4744 0.4715 0.0698 0.8791 -0.0607 0.9971 -0.0466 -0.0043 -0.0033 0.0076 -2.291 -1.739 4.031 -0.818 -0.621 1.438 -0.764 -0.58 1.344 34 H 1 0.852 0.3786 0.3615 -0.5235 0.6092 0.5957 0.0053 -0.6968 0.7172 -0.0046 -0.0035 0.0081 -2.441 -1.875 4.315 -0.871 -0.669 1.54 -0.814 -0.625 1.439 35 H 1 0.7448 0.6552 0.1265 -0.649 0.6671 0.3658 0.1553 -0.3546 0.922 -0.0045 -0.0035 0.008 -2.403 -1.862 4.264 -0.857 -0.664 1.522 -0.801 -0.621 1.422 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 C H H C C H H C H H C H H H H H H C C C C C C H H C H H H H H H H H 13 13 13 13 1 1 13 13 1 1 13 1 1 13 1 1 1 1 1 1 13 13 13 13 13 13 1 1 13 1 1 1 1 1 1 1 1 0.04829 -0.02045 -0.03610 0.00615 0.00108 0.00122 0.00611 0.00015 0.00027 -0.00006 -0.01408 -0.00101 -0.00531 -0.00035 -0.00004 -0.00023 -0.00067 0.00023 -0.00001 0.00003 -0.02386 0.03083 0.02994 0.03618 -0.00229 -0.01117 -0.00012 -0.00033 -0.01506 -0.00022 -0.00069 0.00029 0.00055 0.00017 0.00240 0.00236 0.00017 27.14494 -11.49439 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26 27 28 29 30 31 32 33 34 35 36 37 0.109108 0.011378 -0.180479 0.004350 0.001327 0.001161 -0.007736 0.000295 0.000168 0.000562 -0.009979 -0.001151 0.001977 -0.001900 0.000409 -0.000032 -0.001290 -0.000084 -0.001584 -0.000784 -0.324536 0.016963 0.021162 0.343132 0.005253 -0.011561 0.000173 -0.001610 -0.013606 0.001769 0.003176 0.000416 0.001956 -0.004021 -0.004284 -0.003775 -0.004032 -0.092703 -0.025171 0.067136 -0.003383 -0.001075 -0.001165 0.002642 -0.001032 -0.000384 -0.001168 0.009136 -0.000273 -0.003949 0.000677 -0.000589 -0.000278 0.000139 0.002069 0.000802 0.000239 0.170978 -0.006758 -0.010101 -0.121663 -0.002507 0.010857 -0.000460 -0.000949 0.001555 0.002284 0.000743 -0.001466 -0.000717 0.007490 0.001967 -0.002481 -0.002291 -0.016405 0.013794 0.113344 -0.000967 -0.000252 0.000003 0.005094 0.000736 0.000217 0.000606 0.000843 0.001424 0.001972 0.001222 0.000180 0.000309 0.001151 -0.001985 0.000782 0.000545 0.153558 -0.010205 -0.011061 -0.221469 -0.002746 0.000704 0.000288 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2.47325 2.47796 2.48527 2.49341 2.50150 2.51616 2.52803 2.54987 2.55928 2.56174 2.57649 2.58464 2.59390 2.60778 2.61543 2.62439 2.63146 2.63557 2.65070 2.65306 2.65964 2.66344 2.67020 2.67809 2.67905 2.68265 2.70789 2.71081 2.72471 2.73317 2.73690 2.74327 2.75359 2.76687 2.77891 2.78849 2.78976 2.79429 2.80289 2.81025 2.82191 2.82819 2.84046 2.86259 2.86787 2.87428 2.88039 2.89298 2.89952 2.91222 2.92221 2.92734 2.93041 2.93295 2.94744 2.95084 2.96220 2.96448 2.98010 2.98976 2.99890 3.00982 3.02137 3.02580 3.03122 3.04214 3.04893 3.06511 3.07411 3.08851 3.09298 3.09839 3.10469 3.11141 3.12011 3.12402 3.12516 3.13434 3.14243 3.15795 3.16182 3.16548 3.17467 3.17751 3.18988 3.19383 3.20317 3.20775 3.20906 3.21499 3.21923 3.22376 3.23111 3.23964 3.24973 3.26196 3.26320 3.27511 3.28269 3.28429 3.28584 3.29845 3.30114 3.30947 3.31208 3.32482 3.33535 3.33818 3.33936 3.34564 3.35724 3.36771 3.37281 3.37657 3.39140 3.39377 3.40170 3.41127 3.42566 3.42689 3.43675 3.44436 3.45092 3.45285 3.46041 3.46904 3.48380 3.49066 3.49186 3.49985 3.50889 3.51296 3.52149 3.52235 3.54086 3.54709 3.55389 3.56412 3.56664 3.57522 3.57909 3.58531 3.59744 3.60522 3.60837 3.62134 3.62867 3.63471 3.63576 3.64925 3.65474 3.66359 3.67400 3.68106 3.68719 3.69356 3.69644 3.70347 3.71702 3.72532 3.73500 3.74088 3.74685 3.75293 3.75772 3.75969 3.76456 3.77487 3.77937 3.78942 3.79397 3.79742 3.81069 3.81452 3.82092 3.83140 3.84310 3.85388 3.85774 3.87251 3.87549 3.88622 3.88995 3.90385 3.90836 3.91478 3.92238 3.93354 3.93658 3.94134 3.95095 3.95545 3.96018 3.96929 3.98105 3.99243 4.00066 4.00546 4.02397 4.02711 4.02807 4.03578 4.03911 4.05360 4.06414 4.07600 4.07669 4.08390 4.08682 4.09353 4.11721 4.12708 4.13084 4.13282 4.13958 4.14318 4.15248 4.15907 4.16243 4.17435 4.17473 4.18033 4.18689 4.19008 4.19947 4.20676 4.21269 4.21743 4.22990 4.23367 4.24094 4.24703 4.26127 4.26166 4.26393 4.26605 4.28322 4.29033 4.29599 4.30569 4.31358 4.31830 4.32216 4.33148 4.33780 4.34278 4.34730 4.35744 4.36322 4.36385 4.37272 4.37650 4.39348 4.40415 4.41056 4.41551 4.42238 4.43175 4.44432 4.44861 4.45657 4.46949 4.47462 4.47765 4.49154 4.49988 4.50743 4.51056 4.51510 4.52228 4.53604 4.54616 4.56502 4.57141 4.58100 4.59215 4.60753 4.62080 4.62531 4.63346 4.64333 4.65009 4.66152 4.66729 4.67963 4.69427 4.70210 4.72607 4.73581 4.74179 4.74781 4.75407 4.76401 4.77072 4.78563 4.79083 4.81970 4.82444 4.82869 4.84296 4.85065 4.85393 4.87915 4.88328 4.89601 4.90968 4.91939 4.93030 4.94121 4.95010 4.95337 4.96607 4.97250 4.97419 4.98861 5.00688 5.01018 5.01451 5.02357 5.03364 5.03995 5.04974 5.05378 5.06980 5.08637 5.09515 5.10575 5.11669 5.12601 5.13652 5.14941 5.15900 5.16598 5.17260 5.18519 5.19221 5.19358 5.19679 5.21020 5.21660 5.21917 5.23530 5.26089 5.27905 5.30617 5.31032 5.31610 5.33605 5.34316 5.34460 5.37148 5.38141 5.41042 5.43267 5.44045 5.45152 5.46444 5.48701 5.49117 5.49305 5.50317 5.51742 5.52434 5.53310 5.53836 5.55291 5.56991 5.58710 5.59501 5.60412 5.61549 5.62347 5.63090 5.63741 5.64432 5.64698 5.65227 5.65844 5.68072 5.69215 5.70519 5.71902 5.72438 5.74645 5.77575 5.79182 5.79984 5.80857 5.82445 5.83269 5.84397 5.84709 5.87025 5.90544 5.91396 5.92668 5.94322 5.98929 6.01732 22.87657 22.93135 23.23923 23.33003 23.40979 23.43754 23.45389 23.49260 23.51216 23.52424 23.58712 23.62292 23.69724 23.71408 23.91364 1-A. 1.2111 0.0720 0.3532 1.2636 -95.9734 -89.9745 -93.3071 -0.6543 -0.8750 0.6709 -2.8884 3.1105 -0.2221 -0.6543 -0.8750 0.6709 41.4323 0.3036 -3.3619 5.3387 13.6502 4.7237 -2.0138 -0.3070 2.4792 -1.5447 -4130.3788 -971.5628 -486.8340 -44.1855 -18.2043 8.8077 3.6653 6.4293 2.9641 -820.3561 -742.6511 -245.1138 -2.2926 -9.1300 1.8594 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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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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=-584.6562851 S2=0.22141 S2-1=0. S2A=0.010672 RMSD=3.730e-09 Dipole=0.4764705,0.0283404,0.1389729 Quadrupole=-2.1474758,2.3125955,-0.1651197,-0.4864606,-0.6505423,0.4987993 PG=C01 [X(C15H22)] 0 0.526002 -0.168992 -0.342501 0 0.811557 -1.617994 -0.385712 0 1.013187 0.96075 -0.304412 0 2.315264 -1.856855 -0.584035 0 0.470998 -2.08764 0.553851 0 0.243667 -2.108276 -1.192444 0 2.005247 2.023742 -0.171418 0 3.255715 -1.161007 0.421705 0 2.486905 -2.944914 -0.538798 0 2.588793 -1.548526 -1.607345 0 3.229865 1.492937 0.596801 0 2.312011 2.364596 -1.175525 0 1.599721 2.911574 0.342324 0 3.869203 0.210037 0.03846 0 2.752582 -1.078803 1.401347 0 4.101398 -1.846512 0.588325 0 3.990967 2.290797 0.610164 0 2.943057 1.323793 1.648696 0 3.941551 0.286601 -1.061253 0 4.911006 0.205404 0.396523 0 -1.609727 -0.070831 -0.094053 0 -1.989848 1.279359 -0.725275 0 -1.782369 -0.171469 1.436583 0 -3.461602 -0.338696 -0.099904 0 -2.406078 -1.160619 -0.746666 0 -3.517374 1.04513 -0.747084 0 -1.510744 1.419136 -1.707775 0 -1.67856 2.11437 -0.082147 0 -3.30712 -0.396826 1.425704 0 -1.470469 0.759199 1.929804 0 -1.191157 -0.993604 1.872745 0 -2.394558 -1.157173 -1.843177 0 -2.256295 -2.163845 -0.330189 0 -4.08378 1.764385 -0.139926 0 -3.961483 1.032235 -1.755079 0 -3.635525 -1.356967 1.855151 0 -3.871612 0.402184 1.925566