Gaussian 16 20-Jun-2026 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 34 34 52 52 714 (5D, 7F) def2TZVPP 96 C1[X(C14H20)] UwB97XD def2TZVPP Stability #p uwb97xd/def2TZVPP stable=opt guess=(mix,always) Int=UltraFine 168.14979999999997 0 1 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;22;33;34;4;5;6;7;9;10;12;13;14;17;23;24;25;26;27;28;29;30;31;32/rA:34nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.9902,.916,-1.0117;-2.6991,-.8401,.733;-3.6615,.3054,.2861;-2.8616,2.0054,-.9353;-3.5885,.7015,-1.9113;-3.7879,1.0644,1.0744;-4.6589,-.1059,.0663;-2.1365,-1.2773,-.6286;-1.3254,-2.0151,-.5506;-2.8973,-1.6617,-1.3252;-1.3948,-.2594,1.3486;-.7131,-1.0741,1.6558;-1.5615,.3754,2.233;-3.1953,-1.6037,1.3536;-1.6816,.1462,-.9469;-.9098,.577,.1567;-.8282,1.6573,.3221;1.8215,.652,1.3682;1.4703,-1.0496,-.5677;2.9255,-1.4481,-.2537;3.7321,-.1294,-.2139;1.795,1.5298,-.696;1.378,1.5137,1.8889;2.0471,-.1788,2.0471;.7621,-1.784,-.1589;1.2821,-1.0037,-1.6514;3.3328,-2.1787,-.9694;2.9675,-1.9302,.7359;4.6141,-.2127,.4397;4.1015,.1366,-1.2165;1.9986,1.4271,-1.7685;1.3445,2.5013,-.4389;1.216,.3313,.0198;2.7781,.9403,.2576; /opt/g16/c02-avx2/g16/g16 /opt/g16/c02-avx2/g16/l1.exe "/fast/scratch/foo/job_747_ABO_J-TS_stableSP/Gau-63413.inp" -scrdir="/fast/scratch/foo/job_747_ABO_J-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 12 12 12 1 1 1 1 12 1 1 12 1 1 1 12 12 1 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 12 12 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 0 0 0 1 1 1 1 0 1 1 0 1 1 1 0 0 1 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0 0 -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 804 A 714 A 1054 804 923.5199453408 34 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 -0.0300886094 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 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;22;33;34;4;5;6;7;9;10;12;13;14;17;23;24;25;26;27;28;29;30;31;32/rA:34nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.9902,.916,-1.0117;-2.6991,-.8401,.733;-3.6615,.3054,.2861;-2.8616,2.0054,-.9353;-3.5885,.7015,-1.9113;-3.7878,1.0644,1.0744;-4.6589,-.1059,.0663;-2.1365,-1.2773,-.6286;-1.3254,-2.0151,-.5506;-2.8973,-1.6617,-1.3252;-1.3948,-.2594,1.3486;-.7131,-1.0741,1.6558;-1.5615,.3754,2.233;-3.1953,-1.6037,1.3536;-1.6816,.1462,-.9469;-.9098,.577,.1567;-.8282,1.6573,.3221;1.8215,.652,1.3682;1.4702,-1.0496,-.5677;2.9255,-1.4481,-.2537;3.7321,-.1294,-.2139;1.795,1.5298,-.696;1.378,1.5137,1.8889;2.0471,-.1788,2.0471;.7621,-1.784,-.1589;1.2821,-1.0037,-1.6514;3.3328,-2.1787,-.9693;2.9675,-1.9302,.7359;4.6141,-.2127,.4397;4.1015,.1366,-1.2165;1.9986,1.4271,-1.7685;1.3445,2.5013,-.4389;1.216,.3313,.0198;2.7781,.9403,.2576; 0.000000 2.492506 0.000000 1.583545 1.561423 0.000000 1.099594 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3.262788 0.000000 2.409952 2.354094 2.768054 2.653705 3.386320 3.059862 3.811807 2.357975 2.718887 3.340351 1.534810 2.238805 2.185500 3.378125 1.413869 0.000000 2.646288 3.147331 3.139507 2.416053 3.677090 3.110795 4.224733 3.350736 3.807293 4.243873 2.246877 3.041723 2.414982 4.159469 2.149893 1.095868 0.000000 5.374559 4.802625 5.599476 5.391605 6.326569 5.632144 6.653152 4.834806 4.549558 5.905507 3.343031 3.080013 3.502685 5.500588 4.229296 2.988906 3.020841 0.000000 4.894523 4.372503 5.375805 5.313492 5.519294 5.900233 6.233655 3.614452 2.957745 4.474856 3.536237 3.116300 4.366413 5.075952 3.392292 2.972419 3.660802 2.601230 0.000000 6.415521 5.742713 6.837683 6.773610 7.056946 7.290064 7.708840 5.078732 4.298811 5.924453 4.758693 4.126171 5.444388 6.330170 4.924147 4.356497 4.905570 2.873962 1.541141 0.000000 6.849685 6.539189 7.423163 6.968111 7.560566 7.722297 8.395635 5.994143 5.408070 6.894323 5.361272 4.914035 5.853512 7.253855 5.469977 4.709936 4.926998 2.600765 2.467313 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3.251566 3.927997 3.485764 1.100939 2.202686 2.972030 2.755813 4.345188 3.865832 1.762667 0.000000 7.039881 6.408872 7.527744 7.475245 7.555646 8.086940 8.320831 5.553574 4.679864 6.261698 5.604207 4.947839 6.382221 6.952876 5.527197 5.182877 5.804883 3.970069 2.214840 1.100905 2.220311 4.024035 5.062141 3.840804 2.724179 2.459925 0.000000 6.830048 5.770502 7.010270 7.229179 7.544200 7.397123 7.870094 5.323455 4.482338 6.222284 4.711380 3.889271 5.298047 6.202266 5.362579 4.653573 5.239141 2.895047 2.171760 1.101539 2.174730 3.923872 3.964469 2.373631 2.384490 3.065641 1.761506 0.000000 7.823453 7.345906 8.293228 7.918184 8.581732 8.522149 9.281124 6.917062 6.285492 7.850893 6.077481 5.531763 6.457538 7.984774 6.456572 5.587299 5.755808 3.067361 3.405748 2.204169 1.100997 3.503386 3.943782 3.028942 4.203001 4.012564 2.737225 2.397668 0.000000 7.137326 7.141555 7.908828 7.215002 7.741949 8.267424 8.857089 6.423193 5.875764 7.226975 6.078303 5.735500 6.635114 7.929473 5.789347 5.214656 5.383416 3.484891 2.958281 2.195721 1.101076 2.744403 4.353979 3.869195 3.994821 3.072169 2.452099 3.060921 1.768539 0.000000 5.071648 5.784885 6.124967 4.964876 5.635782 6.457234 7.073726 5.070679 4.937684 5.805725 4.906665 5.033318 5.458140 6.775605 3.982336 3.589890 3.523356 3.235842 2.802633 3.379370 2.800765 1.096453 3.710653 4.139969 3.798731 2.536828 3.926900 4.299050 3.795534 2.528283 0.000000 4.650915 5.374822 5.514320 4.264275 5.453608 5.540402 6.564557 5.141164 5.247785 6.009089 4.280288 4.626549 4.483650 6.377625 3.868054 3.023168 2.451983 2.629241 3.555428 4.258075 3.559715 1.101274 2.528852 3.722420 4.333742 3.709323 5.112466 4.863388 4.339137 3.714438 1.830153 0.000000 4.370095 4.148296 4.884780 4.510164 5.191254 5.166019 5.891271 3.774566 3.505697 4.764499 2.988473 2.893616 3.551663 4.998252 3.060155 2.144324 2.455206 1.512504 1.522068 2.482639 2.568579 1.511266 2.217620 2.249617 2.170841 2.140034 3.429270 2.948784 3.466953 3.145222 2.238513 2.221634 0.000000 5.906322 5.778829 6.470845 5.862053 6.730102 6.617704 7.512609 5.464097 5.121170 6.440948 4.476927 4.266297 4.801361 6.584394 4.687199 3.707128 3.677401 1.493879 2.520135 2.446922 1.508866 1.491048 2.224935 2.233613 3.414584 3.108261 3.397274 2.916266 2.175712 2.137769 2.224718 2.230878 1.693385 0.000000 C14H20 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 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;22;33;34;4;5;6;7;9;10;12;13;14;17;23;24;25;26;27;28;29;30;31;32/rA:34nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.9902,-.916,-1.0117;2.6991,.8401,.733;3.6615,-.3054,.2861;2.8616,-2.0054,-.9353;3.5885,-.7015,-1.9113;3.7878,-1.0644,1.0744;4.6589,.1059,.0663;2.1365,1.2773,-.6286;1.3254,2.0151,-.5506;2.8973,1.6617,-1.3252;1.3948,.2594,1.3486;.7131,1.0741,1.6558;1.5615,-.3754,2.233;3.1953,1.6037,1.3536;1.6816,-.1462,-.9469;.9098,-.577,.1567;.8282,-1.6573,.3221;-1.8215,-.652,1.3682;-1.4702,1.0496,-.5677;-2.9255,1.4481,-.2537;-3.7321,.1294,-.2139;-1.795,-1.5298,-.696;-1.378,-1.5137,1.8889;-2.0471,.1788,2.0471;-.7621,1.784,-.1589;-1.2821,1.0037,-1.6514;-3.3328,2.1787,-.9693;-2.9675,1.9302,.7359;-4.6141,.2127,.4397;-4.1015,-.1366,-1.2165;-1.9986,-1.4271,-1.7685;-1.3445,-2.5013,-.4389;-1.216,-.3313,.0198;-2.7781,-.9403,.2576; 1.7021760 0.4065913 0.3925656 -10.31710 -10.30292 -10.30047 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1.44324 1.45294 1.45889 1.46915 1.47168 1.47882 1.48299 1.48926 1.49693 1.50871 1.51363 1.51956 1.52395 1.52988 1.53761 1.54582 1.55292 1.55569 1.56143 1.57095 1.58200 1.58455 1.59146 1.60108 1.60690 1.61395 1.61816 1.63424 1.64758 1.65186 1.65478 1.67805 1.68790 1.70104 1.71203 1.71605 1.72340 1.73155 1.74077 1.74277 1.76036 1.76773 1.78763 1.79232 1.80308 1.81128 1.83708 1.84398 1.85196 1.85950 1.86516 1.87357 1.88335 1.89759 1.90775 1.91558 1.93501 1.94037 1.95367 1.95887 1.97147 1.98648 2.02156 2.04365 2.04873 2.06504 2.10869 2.11557 2.14226 2.15240 2.16353 2.18558 2.18609 2.20725 2.22726 2.25621 2.26425 2.26837 2.27937 2.29906 2.32746 2.33189 2.35940 2.38459 2.41598 2.43411 2.43983 2.46075 2.47637 2.49285 2.49804 2.50692 2.52520 2.53543 2.54942 2.55172 2.57381 2.58083 2.58667 2.59189 2.60524 2.60898 2.61893 2.63387 2.63749 2.65857 2.66453 2.68175 2.68760 2.69202 2.70320 2.71719 2.72492 2.74286 2.74632 2.75169 2.76823 2.77553 2.79633 2.81026 2.81571 2.82832 2.83464 2.84237 2.85183 2.86469 2.87073 2.87679 2.87786 2.88466 2.89776 2.89849 2.91949 2.93623 2.94054 2.95531 2.96050 2.96261 2.97041 2.98370 2.98773 2.99768 3.00090 3.01063 3.01841 3.02403 3.03091 3.04036 3.04732 3.06461 3.08094 3.08832 3.09683 3.10410 3.10886 3.12847 3.13446 3.14174 3.14363 3.15780 3.16617 3.17312 3.18454 3.19581 3.20507 3.21657 3.21676 3.23147 3.23307 3.24289 3.24669 3.25990 3.26235 3.26979 3.27038 3.27847 3.28730 3.29510 3.30426 3.31417 3.31952 3.33118 3.33659 3.34777 3.34934 3.35815 3.37016 3.38135 3.38400 3.38837 3.39502 3.40109 3.41260 3.41546 3.42466 3.42895 3.43815 3.45297 3.45909 3.46834 3.46869 3.48326 3.49522 3.49854 3.50801 3.51161 3.51534 3.51968 3.53129 3.54272 3.55309 3.55867 3.56484 3.57036 3.58490 3.59367 3.60461 3.61312 3.62401 3.62691 3.63451 3.64553 3.65148 3.65718 3.66959 3.67352 3.68010 3.69215 3.69716 3.70270 3.70978 3.72446 3.72612 3.73799 3.74171 3.74919 3.75391 3.76737 3.77496 3.78957 3.80157 3.80518 3.80978 3.81745 3.82484 3.83061 3.83193 3.84093 3.85292 3.86028 3.86909 3.87675 3.88977 3.90341 3.90916 3.91528 3.92217 3.92835 3.93720 3.94360 3.94802 3.97029 3.98064 3.99051 3.99623 4.00515 4.00905 4.01579 4.02736 4.03362 4.03961 4.04794 4.05659 4.06276 4.06381 4.06873 4.08374 4.09399 4.09997 4.10790 4.11247 4.12150 4.13259 4.14170 4.14707 4.15069 4.16419 4.16979 4.18075 4.18360 4.18864 4.19804 4.19930 4.20760 4.20772 4.21997 4.22617 4.23346 4.24671 4.25912 4.26247 4.26634 4.27595 4.28051 4.28458 4.29256 4.29757 4.30241 4.31363 4.32437 4.32774 4.33088 4.34361 4.35058 4.36806 4.37404 4.38182 4.38514 4.39763 4.39817 4.40528 4.42420 4.43035 4.44711 4.46605 4.47088 4.47567 4.47992 4.48381 4.49522 4.50590 4.51062 4.52056 4.52292 4.53906 4.55851 4.56230 4.56436 4.58858 4.59539 4.59779 4.61383 4.62391 4.63364 4.63836 4.65497 4.66297 4.66838 4.67809 4.69637 4.70713 4.71555 4.72104 4.74146 4.75428 4.75725 4.77186 4.78709 4.78969 4.80676 4.81497 4.83163 4.84836 4.85714 4.86114 4.87825 4.89150 4.89562 4.90235 4.91743 4.92428 4.94219 4.94830 4.96037 4.97320 4.98284 4.98635 4.99960 5.01068 5.01991 5.02831 5.03173 5.03792 5.04892 5.05761 5.06949 5.07269 5.09133 5.09708 5.10295 5.10756 5.12141 5.13740 5.14418 5.15169 5.15982 5.17170 5.17951 5.18756 5.20036 5.20285 5.21189 5.22516 5.23088 5.24965 5.26275 5.27883 5.30610 5.30823 5.32424 5.34198 5.34648 5.36287 5.38584 5.39443 5.41254 5.41416 5.42828 5.44844 5.45841 5.46227 5.48007 5.49458 5.49914 5.53324 5.54987 5.55547 5.56741 5.57878 5.59893 5.61339 5.62665 5.63474 5.63989 5.65946 5.66338 5.66870 5.69269 5.69742 5.70550 5.71400 5.72895 5.74593 5.76399 5.77439 5.79729 5.80744 5.86285 5.86473 5.87767 5.89767 5.92170 5.93907 5.95691 5.96956 22.86106 22.88718 23.07508 23.29200 23.36657 23.40587 23.46120 23.50311 23.51549 23.57433 23.63726 23.65781 23.69271 23.71651 -10.31552 -10.30734 -10.30061 -10.29900 -10.29138 -10.28824 -10.28804 -10.28383 -10.28332 -10.27974 -10.27733 -10.27481 -10.26543 -10.25853 -1.02823 -0.97161 -0.88133 -0.83261 -0.81458 -0.79965 -0.78795 -0.77659 -0.70630 -0.68643 -0.64690 -0.63399 -0.62471 -0.59341 -0.58044 -0.56378 -0.55503 -0.53272 -0.53082 -0.50977 -0.50713 -0.49028 -0.47800 -0.45663 -0.45277 -0.44476 -0.43668 -0.43315 -0.42443 -0.41269 -0.41078 -0.40774 -0.39992 -0.39644 -0.39224 -0.37397 -0.32482 -0.22047 0.02001 0.09817 0.11535 0.12131 0.13093 0.14231 0.14846 0.15181 0.15595 0.15947 0.16239 0.17320 0.17518 0.17646 0.18014 0.18946 0.19529 0.20616 0.21029 0.21955 0.22319 0.22553 0.23296 0.23937 0.24243 0.25155 0.25634 0.26479 0.26677 0.26974 0.28244 0.28672 0.28832 0.29268 0.30413 0.30663 0.31030 0.31670 0.32237 0.33516 0.33948 0.34150 0.35285 0.35707 0.36574 0.37002 0.38186 0.39572 0.41031 0.41730 0.42269 0.43165 0.44023 0.44324 0.44988 0.45576 0.45785 0.46989 0.47233 0.47610 0.47906 0.48025 0.48515 0.48923 0.49089 0.49620 0.49991 0.50154 0.50461 0.50720 0.50870 0.51610 0.52098 0.52350 0.53005 0.53318 0.53554 0.53903 0.54278 0.54667 0.55189 0.55790 0.56081 0.56711 0.56983 0.57418 0.57651 0.58047 0.58594 0.60303 0.60774 0.61082 0.62360 0.62847 0.64482 0.64659 0.65611 0.66865 0.67205 0.69224 0.69706 0.70989 0.72255 0.73317 0.74089 0.75436 0.77672 0.78726 0.79332 0.80710 0.81021 0.81534 0.82313 0.84705 0.85422 0.86174 0.86661 0.88756 0.89236 0.90504 0.90880 0.91245 0.92965 0.93806 0.94267 0.95365 0.96070 0.96691 0.98264 0.99622 0.99942 1.00495 1.01131 1.01266 1.02654 1.02755 1.03809 1.04546 1.05305 1.06379 1.06746 1.08235 1.08634 1.09690 1.10663 1.11069 1.11202 1.12549 1.13293 1.13851 1.14252 1.15385 1.15703 1.16433 1.16698 1.17029 1.18233 1.18351 1.19146 1.20317 1.20500 1.20953 1.21416 1.21928 1.22587 1.23127 1.23962 1.24447 1.25943 1.26781 1.26847 1.27772 1.29201 1.29576 1.29774 1.30862 1.31402 1.32120 1.33576 1.33852 1.34677 1.35123 1.35930 1.36158 1.37363 1.37907 1.38455 1.39248 1.39720 1.41448 1.41957 1.43295 1.43673 1.44237 1.45296 1.46042 1.46886 1.47154 1.47904 1.48287 1.48933 1.49583 1.50834 1.51327 1.51889 1.52294 1.52910 1.53720 1.54592 1.55284 1.55658 1.56110 1.57045 1.58158 1.58409 1.59159 1.60108 1.60784 1.61422 1.61956 1.63415 1.64694 1.65283 1.65587 1.67839 1.68707 1.70079 1.71127 1.71485 1.72390 1.73145 1.74047 1.74195 1.76017 1.76642 1.78658 1.79228 1.80417 1.81067 1.83748 1.84389 1.85221 1.85920 1.86464 1.87429 1.88272 1.89673 1.90765 1.91580 1.93520 1.94017 1.95139 1.95822 1.97047 1.98511 2.02001 2.04436 2.05087 2.06518 2.10773 2.11702 2.14115 2.15162 2.16228 2.18615 2.18966 2.20598 2.22603 2.25504 2.26484 2.26727 2.27757 2.29894 2.32765 2.33102 2.35944 2.38411 2.41486 2.43425 2.44169 2.46360 2.47934 2.49102 2.49706 2.50812 2.52440 2.53501 2.54950 2.55142 2.57384 2.58123 2.58643 2.59205 2.60500 2.60923 2.61878 2.63311 2.63784 2.65750 2.66493 2.68206 2.68808 2.69203 2.70295 2.71570 2.72530 2.74356 2.74567 2.75157 2.76893 2.77509 2.79479 2.80850 2.81504 2.82694 2.83454 2.84223 2.85060 2.86598 2.86994 2.87653 2.87809 2.88450 2.89767 2.89842 2.91980 2.93563 2.94037 2.95452 2.96163 2.96307 2.96995 2.98427 2.98758 2.99781 3.00072 3.01151 3.01729 3.02393 3.03113 3.03896 3.04717 3.06400 3.07978 3.08694 3.09619 3.10299 3.10776 3.12865 3.13512 3.14096 3.14309 3.15655 3.16535 3.17305 3.18470 3.19532 3.20425 3.21530 3.21665 3.23089 3.23220 3.24426 3.24695 3.25930 3.26399 3.26870 3.27012 3.27741 3.28581 3.29470 3.30431 3.31547 3.31886 3.32857 3.33839 3.34780 3.34868 3.35878 3.37044 3.38143 3.38467 3.38922 3.39588 3.40239 3.41239 3.41676 3.42445 3.42863 3.44091 3.45185 3.45911 3.46785 3.46905 3.48449 3.49421 3.49812 3.50954 3.51101 3.51454 3.51896 3.53032 3.54363 3.55215 3.56004 3.56377 3.56836 3.58525 3.59276 3.60607 3.61233 3.62352 3.62722 3.63326 3.64521 3.65070 3.65670 3.66889 3.67352 3.67962 3.69127 3.69690 3.70260 3.70976 3.72453 3.72475 3.73671 3.73962 3.74891 3.75476 3.76795 3.77565 3.78908 3.80146 3.80440 3.80942 3.81887 3.82443 3.82994 3.83393 3.84176 3.85269 3.86313 3.86834 3.87585 3.88934 3.90399 3.90886 3.91637 3.92171 3.92841 3.93715 3.94461 3.94880 3.96959 3.97926 3.99001 3.99703 4.00585 4.00881 4.01525 4.02938 4.03394 4.03938 4.04780 4.05625 4.06288 4.06340 4.06875 4.08226 4.09488 4.09855 4.10634 4.11258 4.12156 4.13270 4.14382 4.14684 4.15068 4.16377 4.16984 4.18073 4.18312 4.18849 4.19816 4.19930 4.20781 4.20787 4.22073 4.22575 4.23390 4.24665 4.25836 4.26290 4.26579 4.27576 4.28124 4.28429 4.29265 4.29739 4.30217 4.31363 4.32426 4.32711 4.33037 4.34341 4.35031 4.36851 4.37397 4.38192 4.38448 4.39844 4.39888 4.40446 4.42383 4.43056 4.44735 4.46682 4.47079 4.47527 4.47895 4.48380 4.49494 4.50486 4.51158 4.52016 4.52282 4.53915 4.55945 4.56127 4.56445 4.58855 4.59498 4.59779 4.61356 4.62397 4.63539 4.64204 4.65637 4.66414 4.66858 4.67768 4.69621 4.70697 4.71512 4.72063 4.74118 4.75457 4.75757 4.77277 4.78688 4.78925 4.80698 4.81435 4.83098 4.84837 4.85644 4.86138 4.87930 4.89056 4.89639 4.90167 4.91705 4.92438 4.94181 4.94746 4.96006 4.97227 4.98222 4.98685 4.99934 5.01074 5.01947 5.02889 5.03237 5.03834 5.04870 5.05817 5.06839 5.07197 5.09117 5.09753 5.10243 5.10674 5.12067 5.13797 5.14396 5.15193 5.16035 5.17166 5.17897 5.18641 5.20020 5.20229 5.21116 5.22447 5.23221 5.24990 5.26267 5.27762 5.30468 5.30805 5.32342 5.34180 5.34626 5.36344 5.38556 5.39425 5.41287 5.41396 5.42811 5.44861 5.45771 5.46197 5.47944 5.49416 5.49880 5.53274 5.55095 5.55484 5.56763 5.57857 5.59832 5.61347 5.62654 5.63440 5.64003 5.65915 5.66308 5.66841 5.69235 5.69748 5.70578 5.71341 5.72934 5.74601 5.76390 5.77402 5.79674 5.80677 5.86269 5.86440 5.87737 5.89795 5.92170 5.93851 5.95663 5.96973 22.85703 22.89725 23.07380 23.28779 23.36731 23.40499 23.46170 23.50318 23.51537 23.57452 23.63705 23.65794 23.69234 23.71630 1-A. -1.0020 0.6127 0.6613 1.3479 -87.0760 -86.9153 -87.4431 -2.7727 2.1068 -0.0447 0.0688 0.2295 -0.2983 -2.7727 2.1068 -0.0447 -1.3550 -0.3757 3.1779 3.6808 13.4644 -6.0203 -7.3130 1.0981 0.6645 -4.5042 -3281.3849 -620.8141 -492.6584 -28.2171 0.3957 -16.4221 -0.2892 11.3836 -2.3664 -671.6533 -616.3975 -183.2197 3.8284 7.3973 -2.8269 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= 801 801 801 801 801 MxSgAt= 34 MxSgA2= 34. 1 open 1 0 1 -545.138058745946 -545.229168923025 -0.091110177078 -545.319132015645 -0.089963092620 -545.336431836942 -0.017299821297 -545.338602345535 -0.002170508594 -545.340143673965 -0.001541328430 -545.340589308702 -0.000445634737 -545.340816219997 -0.000226911295 -545.340914230829 -0.000098010832 -545.340984214426 -0.000069983597 -545.341019616862 -0.000035402436 -545.341034248717 -0.000014631855 -545.341039760881 -0.000005512165 -545.341042774624 -0.000003013743 -545.341043543720 -0.000000769096 -545.341041486749 0.000002056970 -545.341034955389 0.000006531361 -545.340914893132 0.000120062257 -545.340934228887 -0.000019335755 -545.340934315018 -0.000000086131 -545.340934320735 -0.000000005717 -545.340934325863 -0.000000005127 -545.340934327985 -0.000000002123 -545.340934330741 -0.000000002756 -545.340934332992 -0.000000002251 -545.340934333951 -0.000000000959 -545.340934334230 -0.000000000279 -545.340934334316 -0.000000000086 -545.340934334306 0.000000000010 -545.340934334 29 0.4776 5.420154283940e+02 -3.110125383643e+03 1.099279164184e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 64424509440 LenX= 64423157338 LenY= 64422510118 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. 0.4776 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 C C C H H H H C H H C H H H C C H C C C C C H H H H H H H H H H C C 13 13 13 1 1 1 1 13 1 1 13 1 1 1 13 13 1 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 13 13 -0.01456 0.02074 0.02755 0.00038 -0.00071 -0.00030 0.00116 0.00262 0.00149 0.00072 0.03815 -0.00742 -0.00148 -0.00046 0.17080 -0.09917 0.00505 0.00397 -0.00240 -0.01055 0.00807 0.00276 -0.00288 0.00018 0.00133 0.00030 0.00009 0.00019 -0.00448 -0.00039 0.00023 -0.00303 -0.02746 -0.03830 -8.18548 11.65891 15.48724 0.83823 -1.58061 -0.66645 2.58277 1.47266 3.32701 1.60280 21.44470 -16.59157 -3.29993 -1.02640 96.00399 -55.74557 11.28744 2.23187 -1.34784 -5.93114 4.53615 1.55055 -6.43023 0.40517 2.98289 0.65981 0.20101 0.41868 -10.01059 -0.87170 0.50412 -6.77078 -15.43260 -21.52545 -2.92078 4.16019 5.52623 0.29910 -0.56400 -0.23781 0.92160 0.52548 1.18716 0.57192 7.65200 -5.92029 -1.17750 -0.36624 34.25661 -19.89140 4.02764 0.79639 -0.48094 -2.11638 1.61861 0.55327 -2.29447 0.14457 1.06437 0.23544 0.07173 0.14939 -3.57203 -0.31105 0.17988 -2.41598 -5.50674 -7.68082 -2.73038 3.88899 5.16599 0.27960 -0.52724 -0.22230 0.86152 0.49123 1.10977 0.53464 7.15318 -5.53435 -1.10074 -0.34237 32.02348 -18.59472 3.76509 0.74447 -0.44959 -1.97841 1.51310 0.51721 -2.14489 0.13515 0.99498 0.22009 0.06705 0.13966 -3.33917 -0.29077 0.16816 -2.25849 -5.14776 -7.18012 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 0.004128 -0.020482 -0.003771 -0.001688 0.008412 -0.004027 0.003137 -0.007448 -0.004471 -0.000109 -0.018771 0.001925 -0.002151 -0.002175 -0.046357 -0.425896 0.000473 -0.016081 -0.000141 0.010280 0.000738 -0.022284 -0.003843 0.001144 0.000346 0.003651 0.001824 0.002394 -0.002076 0.000604 0.003227 -0.003198 0.185952 -0.063104 -0.000172 -0.007219 -0.013822 0.004958 -0.004047 0.000955 -0.002875 0.013313 0.006393 0.004834 -0.004117 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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)|Beta|Orbitals: 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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=-545.3409343 S2=0.477553 S2-1=0. S2A=0.060174 RMSD=8.941e-09 Dipole=0.394205,-0.2410539,0.2601915 Quadrupole=0.0511609,0.1706174,-0.2217783,-2.061412,-1.5663785,0.0332133 PG=C01 [X(C14H20)] 0 -2.990201 0.916035 -1.011674 0 -2.69906 -0.84006 0.733019 0 -3.661474 0.305376 0.286056 0 -2.861623 2.005413 -0.93532 0 -3.588501 0.70153 -1.911281 0 -3.787846 1.064396 1.074395 0 -4.658865 -0.105889 0.0663 0 -2.136508 -1.27732 -0.628587 0 -1.325399 -2.015143 -0.550577 0 -2.897338 -1.661652 -1.325217 0 -1.394824 -0.259434 1.348592 0 -0.713127 -1.074083 1.655761 0 -1.561472 0.375439 2.23298 0 -3.195252 -1.603739 1.353616 0 -1.681574 0.146197 -0.946881 0 -0.909825 0.57705 0.156656 0 -0.828175 1.65727 0.322137 0 1.821493 0.652037 1.368199 0 1.470247 -1.049571 -0.567661 0 2.925488 -1.448061 -0.253665 0 3.73206 -0.129411 -0.213905 0 1.79499 1.529806 -0.695985 0 1.377987 1.513741 1.888901 0 2.047086 -0.178759 2.047074 0 0.762119 -1.78399 -0.158893 0 1.282144 -1.003689 -1.651441 0 3.332819 -2.178726 -0.969348 0 2.96753 -1.930217 0.735853 0 4.614129 -0.212712 0.439707 0 4.101485 0.136631 -1.216459 0 1.99856 1.427062 -1.768464 0 1.344529 2.5013 -0.438909 0 1.215975 0.331343 0.019803 0 2.778081 0.940316 0.257565