Gaussian 16 20-Jun-2026 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 31 31 48 48 655 (5D, 7F) def2TZVPP 87 C1[X(C13H18)] UwB97XD def2TZVPP Stability #p uwb97xd/def2TZVPP stable=opt guess=(mix,always) Int=UltraFine 156.13909999999998 0 1 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;25;5;6;9;10;12;13;15;16;17;18;19;20;26;27;28;29;30;31/rA:31nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1401,-.0455,-.1576;.1357,-1.5114,-.0791;.5311,1.0002,-.2936;1.5838,-1.852,-.4371;-.096,-1.8627,.9426;-.5518,-2.0583,-.7466;1.6506,1.9302,-.3777;2.6767,-1.2363,.4611;1.6777,-2.9497,-.4018;1.7665,-1.5667,-1.487;2.8695,1.4073,.4029;1.923,2.0738,-1.4381;1.3781,2.9308,.0031;3.4074,.0353,-.0256;2.2693,-1.0597,1.4724;3.4526,-2.0067,.5933;3.6775,2.1502,.2956;2.6181,1.3784,1.4768;3.5021,.0054,-1.1261;4.4395,-.0234,.3558;-2.0123,.1055,.0198;-2.7946,-.6889,1.0652;-2.9533,-.309,-1.1073;-2.776,1.3803,.3005;-3.6883,.1546,.1533;-2.6938,-.3697,2.1091;-2.8362,-1.7773,.9399;-3.0047,-1.3763,-1.3535;-2.9913,.3466,-1.9849;-2.6717,1.8134,1.3023;-2.8009,2.1285,-.5006; /opt/g16/c02-avx2/g16/g16 /opt/g16/c02-avx2/g16/l1.exe "/fast/scratch/foo/job_827_H-TS-cyclooctyne_stableSP/Gau-21895.inp" -scrdir="/fast/scratch/foo/job_827_H-TS-cyclooctyne_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 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 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 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 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 (Enter /opt/g16/c02-avx2/g16/l101.exe) 0.10000e-02 0.10000e-05 F 738 A 655 A 969 738 774.8653252816 31 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 -0.0237867337 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 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;25;5;6;9;10;12;13;15;16;17;18;19;20;26;27;28;29;30;31/rA:31nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1401,-.0455,-.1576;.1357,-1.5114,-.0791;.5311,1.0002,-.2936;1.5838,-1.852,-.4371;-.096,-1.8627,.9426;-.5518,-2.0583,-.7466;1.6506,1.9302,-.3777;2.6767,-1.2363,.4611;1.6777,-2.9497,-.4018;1.7665,-1.5667,-1.4871;2.8695,1.4073,.4029;1.923,2.0738,-1.4381;1.3781,2.9308,.0031;3.4074,.0353,-.0256;2.2693,-1.0597,1.4724;3.4526,-2.0067,.5933;3.6775,2.1502,.2956;2.6181,1.3784,1.4768;3.5021,.0054,-1.1261;4.4395,-.0234,.3558;-2.0123,.1055,.0198;-2.7946,-.6889,1.0652;-2.9533,-.309,-1.1073;-2.776,1.3803,.3005;-3.6882,.1546,.1533;-2.6938,-.3697,2.1091;-2.8362,-1.7773,.9399;-3.0047,-1.3763,-1.3535;-2.9913,.3466,-1.9849;-2.6717,1.8134,1.3023;-2.8009,2.1285,-.5006; 0.000000 1.493680 0.000000 1.250001 2.551572 0.000000 2.512618 1.530065 3.043640 0.000000 2.124823 1.105003 3.180889 2.173766 0.000000 2.137290 1.103343 3.276075 2.167722 1.760544 0.000000 2.675493 3.772051 1.457797 3.783192 4.379491 4.571085 0.000000 3.120134 2.612339 3.189859 1.542834 2.883085 3.543671 3.432606 0.000000 3.434950 2.133290 4.114454 1.102349 2.476907 2.425758 4.880040 2.162983 0.000000 2.777846 2.155194 3.088582 1.103271 3.075664 2.482822 3.670394 2.175525 1.760283 0.000000 3.388606 4.028030 2.473688 3.603035 4.447327 5.003767 1.538994 2.651262 4.588249 3.692341 0.000000 3.222954 4.230256 2.097572 4.065602 5.024006 4.865957 1.104193 3.889977 5.135222 3.644191 2.174777 0.000000 3.345020 4.613403 2.129010 4.807408 5.102327 5.401697 1.104811 4.388704 5.902094 4.753813 2.169130 1.763072 0.000000 3.550883 3.619294 3.045663 2.656475 4.100459 4.536358 2.607826 1.545220 3.470429 2.719342 1.534732 2.890387 3.535926 0.000000 3.080737 2.676503 3.222350 2.178057 2.553484 3.725606 3.570004 1.104510 2.726715 3.044391 2.755014 4.290691 4.344778 2.176755 0.000000 4.161417 3.420376 4.285230 2.139606 3.568579 4.222873 4.437214 1.101351 2.242626 2.713710 3.468709 4.808030 5.388028 2.134241 1.752076 0.000000 4.427204 5.107989 3.401360 4.575760 5.546250 6.056769 2.147079 3.535088 5.522174 4.543633 1.102777 2.467779 2.445813 2.156085 3.697400 4.173601 0.000000 3.508053 4.115084 2.762814 3.894624 4.261016 5.177150 2.163326 2.805631 4.811038 4.264173 1.103342 3.076355 2.473774 2.164300 2.462857 3.596646 1.764459 0.000000 3.769126 3.837938 3.241854 2.757672 4.551478 4.564797 2.773579 2.177674 3.547683 2.369427 2.168757 2.620952 3.787404 1.104979 3.067002 2.647168 2.579138 3.072769 0.000000 4.608378 4.574530 4.092126 3.482500 4.929330 5.501792 3.483188 2.142345 4.094510 3.594875 2.124659 3.734943 4.268967 1.101919 2.651480 2.228027 2.304074 2.557203 1.753783 0.000000 1.886665 2.690372 2.714354 4.119761 2.897928 2.720816 4.111502 4.897167 4.809253 4.398430 5.066933 4.635335 4.413349 5.420377 4.669079 5.886866 6.052305 5.018347 5.633135 6.461886 0.000000 2.992562 3.251516 3.969824 4.772794 2.945420 3.191867 5.357337 5.531709 5.221603 5.299772 6.075746 6.012839 5.625082 6.338691 5.093793 6.402039 7.109144 5.808622 6.703148 7.299215 1.528305 0.000000 2.980845 3.470577 3.810118 4.838909 3.844589 2.992936 5.171252 5.917505 5.377543 4.899201 6.255524 5.437361 5.521799 6.461202 5.873205 6.841726 7.209889 6.369096 6.463079 7.541633 1.525684 2.211170 0.000000 3.031614 4.121153 3.381453 5.477158 4.255845 4.227044 4.511877 6.050152 6.251267 5.702110 5.646487 5.058047 4.443980 6.336381 5.725574 7.095940 6.499208 5.520851 6.583319 7.350997 1.512316 2.206043 2.206166 0.000000 3.567363 4.177571 4.326388 5.671788 4.194911 3.942635 5.651366 6.522439 6.224069 5.950426 6.681008 6.140164 5.779086 7.098917 6.221536 7.473687 7.632581 6.558912 7.304824 8.132257 1.681950 1.530241 1.531095 1.535011 0.000000 3.429931 3.754693 4.248482 5.194031 3.215381 3.949021 5.508850 5.684155 5.663190 5.853132 6.084348 6.314103 5.648791 6.476562 5.051178 6.538763 7.087420 5.627759 6.999765 7.353807 2.248374 1.096275 3.227436 2.517956 2.255857 0.000000 3.387098 3.152925 4.535921 4.630057 2.741528 2.853335 5.967620 5.560027 4.852833 5.207556 6.556292 6.567753 6.387802 6.572669 5.183124 6.302434 7.633318 6.324198 6.900740 7.506869 2.251711 1.096398 2.522072 3.222267 2.253243 1.835411 0.000000 3.377496 3.391850 4.390156 4.703238 3.737613 2.617327 5.792865 5.965845 5.030601 4.776873 6.733549 6.016063 6.292959 6.698633 5.991826 6.773761 7.733542 6.871354 6.655829 7.756896 2.250959 2.523233 1.096605 3.222934 2.254208 3.619330 2.334267 0.000000 3.409114 4.106383 3.961667 5.306681 4.672756 3.642597 5.161184 6.372977 5.930623 5.152184 6.416844 5.237566 5.451779 6.699192 6.450192 7.328601 7.275016 6.671836 6.558836 7.799563 2.243977 3.227040 1.096060 2.517529 2.257080 4.166791 3.617935 1.835066 0.000000 3.463451 4.565476 3.669569 5.879545 4.503058 4.866428 4.638749 6.213960 6.671479 6.237162 5.628344 5.356119 4.397388 6.471467 5.718128 7.252720 6.437249 5.310477 6.876137 7.405310 2.235233 2.516499 3.223345 1.096334 2.259467 2.327495 3.612697 4.163958 3.613721 0.000000 3.453068 4.695744 3.523906 5.922293 5.032846 4.759075 4.457595 6.500056 6.771749 5.957203 5.787032 4.816282 4.285009 6.568859 6.305900 7.576417 6.527122 5.817058 6.680308 7.601824 2.232759 3.223250 2.516491 1.096437 2.260812 3.614236 4.163129 3.612910 2.326925 1.834731 0.000000 C13H18 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 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;25;5;6;9;10;12;13;15;16;17;18;19;20;26;27;28;29;30;31/rA:31nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1401,-.0455,-.1576;.1357,-1.5114,-.0791;.5311,1.0002,-.2936;1.5838,-1.852,-.4371;-.096,-1.8627,.9426;-.5518,-2.0583,-.7466;1.6506,1.9302,-.3777;2.6767,-1.2363,.4611;1.6777,-2.9497,-.4018;1.7665,-1.5667,-1.4871;2.8695,1.4073,.4029;1.923,2.0738,-1.4381;1.3781,2.9308,.0031;3.4074,.0353,-.0256;2.2693,-1.0597,1.4724;3.4526,-2.0067,.5933;3.6775,2.1502,.2956;2.6181,1.3784,1.4768;3.5021,.0054,-1.1261;4.4395,-.0234,.3558;-2.0123,.1055,.0198;-2.7946,-.6889,1.0652;-2.9533,-.309,-1.1073;-2.776,1.3803,.3005;-3.6882,.1546,.1533;-2.6938,-.3697,2.1091;-2.8362,-1.7773,.9399;-3.0047,-1.3763,-1.3535;-2.9913,.3466,-1.9849;-2.6717,1.8134,1.3023;-2.8009,2.1285,-.5006; 1.5820392 0.4643114 0.3954344 -10.33113 -10.30326 -10.30222 -10.29958 -10.29803 -10.29407 -10.29334 -10.28608 -10.28333 -10.28126 -10.28057 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3.18035 3.18867 3.19720 3.20114 3.21271 3.22163 3.23371 3.24002 3.24828 3.25294 3.25357 3.25919 3.27181 3.27611 3.28633 3.29306 3.30896 3.31449 3.32088 3.32359 3.33357 3.34153 3.34481 3.35526 3.35909 3.36623 3.37282 3.38947 3.41568 3.41929 3.42606 3.43274 3.44911 3.45545 3.46717 3.47469 3.49017 3.49690 3.50942 3.51667 3.52300 3.52636 3.53191 3.54823 3.55103 3.56015 3.56679 3.58233 3.59414 3.60664 3.62536 3.62860 3.63709 3.65206 3.65296 3.65689 3.67093 3.67437 3.67835 3.68779 3.70352 3.70833 3.71644 3.72891 3.73252 3.73780 3.75113 3.75625 3.76091 3.77693 3.77790 3.79417 3.80181 3.80403 3.83567 3.84589 3.84943 3.86909 3.87384 3.88300 3.88478 3.88519 3.89940 3.90476 3.91124 3.92064 3.92321 3.93267 3.94091 3.95215 3.96687 3.96910 3.97602 3.98154 3.99718 4.00206 4.01233 4.03753 4.04199 4.04971 4.06819 4.07188 4.07800 4.09181 4.09591 4.09802 4.11206 4.12167 4.12421 4.13083 4.14308 4.14930 4.15901 4.16852 4.17530 4.17965 4.18663 4.19295 4.19741 4.20568 4.20859 4.21447 4.22110 4.22366 4.23294 4.24581 4.24856 4.25663 4.25890 4.27441 4.27527 4.27707 4.28789 4.29864 4.31478 4.32744 4.33671 4.33970 4.34695 4.36388 4.36819 4.38534 4.40223 4.41190 4.42312 4.42488 4.43242 4.44679 4.46027 4.47847 4.48462 4.48922 4.50824 4.52278 4.53008 4.53337 4.54258 4.55099 4.56999 4.57750 4.59954 4.60421 4.61945 4.62499 4.65685 4.66409 4.68062 4.68906 4.69670 4.71315 4.72068 4.73636 4.75114 4.76279 4.77179 4.79632 4.82143 4.82442 4.84100 4.84547 4.87502 4.87987 4.88654 4.90390 4.92235 4.92734 4.92872 4.94141 4.94673 4.95931 4.97334 4.98382 4.98683 5.00425 5.01151 5.02105 5.03620 5.03923 5.06080 5.07770 5.08611 5.09514 5.09592 5.09866 5.10535 5.12227 5.12382 5.13532 5.14966 5.16134 5.18401 5.19984 5.20851 5.22269 5.23308 5.25546 5.27453 5.29348 5.30326 5.31151 5.33257 5.38907 5.41416 5.41952 5.44039 5.45778 5.47781 5.48992 5.49546 5.50639 5.52258 5.52775 5.53539 5.54241 5.55379 5.56416 5.58254 5.58672 5.60054 5.61012 5.62409 5.63479 5.63993 5.64980 5.65323 5.66125 5.67414 5.69743 5.73624 5.76110 5.77762 5.78128 5.79804 5.80967 5.83806 5.84765 5.88604 5.89770 5.91227 5.92178 5.95032 22.60842 22.89569 23.19921 23.33306 23.41223 23.42957 23.46475 23.49361 23.51878 23.59839 23.61363 23.63458 23.77795 -10.32845 -10.30888 -10.30265 -10.30003 -10.29856 -10.29393 -10.29314 -10.28749 -10.28553 -10.28127 -10.28071 -10.27966 -10.26279 -1.05350 -0.92228 -0.88364 -0.86048 -0.78414 -0.78276 -0.78073 -0.76557 -0.68475 -0.66538 -0.64686 -0.64443 -0.57386 -0.55814 -0.55424 -0.55358 -0.54187 -0.52015 -0.51773 -0.49483 -0.48026 -0.46429 -0.45952 -0.44890 -0.43373 -0.43049 -0.42895 -0.41457 -0.40989 -0.40772 -0.40155 -0.39501 -0.38629 -0.32147 -0.24451 0.01770 0.10261 0.11146 0.12338 0.13166 0.13189 0.14655 0.15486 0.15918 0.16112 0.16727 0.17357 0.17859 0.18407 0.18631 0.19306 0.19948 0.20318 0.20630 0.21303 0.21972 0.22608 0.23286 0.23809 0.24307 0.24915 0.26160 0.27224 0.27759 0.28425 0.28786 0.29345 0.29752 0.30687 0.30940 0.32087 0.32455 0.32842 0.33458 0.33918 0.34909 0.35431 0.36055 0.37922 0.38262 0.39930 0.41568 0.42472 0.43486 0.43826 0.44088 0.45004 0.45185 0.45268 0.45475 0.46166 0.46986 0.47352 0.47994 0.48261 0.48814 0.49059 0.49511 0.50064 0.50316 0.50750 0.50996 0.51271 0.52183 0.52622 0.53024 0.53187 0.53791 0.53916 0.54428 0.54785 0.55056 0.55410 0.56046 0.56714 0.57155 0.57848 0.58066 0.58621 0.58995 0.59540 0.60018 0.60563 0.62795 0.63766 0.65251 0.66439 0.67108 0.68594 0.71077 0.71230 0.72256 0.74289 0.75650 0.76945 0.77273 0.78534 0.79740 0.80079 0.82994 0.83480 0.84113 0.85874 0.87721 0.88395 0.88761 0.89388 0.90861 0.91511 0.92615 0.94443 0.95152 0.96211 0.97217 0.97677 0.98274 0.98964 0.99440 1.00160 1.01547 1.02944 1.03671 1.04104 1.04424 1.05415 1.05638 1.06374 1.06762 1.07627 1.08205 1.10019 1.10728 1.11219 1.11663 1.12290 1.14100 1.14449 1.15910 1.16022 1.16379 1.17023 1.17234 1.18326 1.18619 1.18898 1.20484 1.20814 1.21958 1.22121 1.23278 1.23667 1.25148 1.25325 1.25681 1.26371 1.28084 1.28653 1.29415 1.29824 1.30468 1.31014 1.32250 1.32881 1.33402 1.33989 1.34375 1.34843 1.37064 1.37589 1.38174 1.39027 1.40444 1.41902 1.42006 1.43333 1.43839 1.45084 1.45320 1.46262 1.47350 1.48207 1.48908 1.49689 1.50469 1.50930 1.52533 1.53025 1.53085 1.53895 1.54576 1.55032 1.55587 1.56420 1.56791 1.58037 1.58541 1.59075 1.60258 1.60978 1.62131 1.63666 1.64639 1.65058 1.66375 1.67919 1.68786 1.70016 1.70821 1.71164 1.72031 1.72738 1.73815 1.74952 1.76722 1.77378 1.78083 1.79474 1.81360 1.82571 1.83840 1.84101 1.86004 1.87462 1.89679 1.90782 1.92238 1.92950 1.95742 1.97706 1.98169 1.99271 2.00223 2.01189 2.02809 2.05356 2.08764 2.10207 2.11738 2.14038 2.15127 2.15530 2.17567 2.19256 2.21724 2.23023 2.28076 2.29030 2.30663 2.32995 2.33632 2.35619 2.36760 2.39974 2.42095 2.43199 2.46623 2.47274 2.49286 2.50306 2.51077 2.55185 2.56092 2.57867 2.58506 2.59122 2.60405 2.60657 2.61214 2.62776 2.63525 2.63890 2.64472 2.65425 2.66821 2.67610 2.69170 2.69921 2.71607 2.71706 2.72887 2.73598 2.74303 2.75395 2.76749 2.77794 2.78242 2.79799 2.80631 2.81698 2.83331 2.83887 2.84499 2.84806 2.85822 2.86582 2.89468 2.90286 2.90748 2.91315 2.92200 2.92509 2.94764 2.96100 2.96648 2.97671 2.99161 3.00011 3.01437 3.02957 3.04059 3.05208 3.05929 3.07670 3.07956 3.08924 3.10147 3.10949 3.11101 3.11755 3.12173 3.12831 3.12978 3.13595 3.14812 3.15033 3.15682 3.15994 3.16892 3.18088 3.18863 3.19778 3.20134 3.21429 3.22258 3.23414 3.24002 3.24718 3.25341 3.25443 3.26106 3.27287 3.27598 3.28686 3.29479 3.30909 3.31274 3.32020 3.32463 3.33407 3.34279 3.34518 3.35607 3.35954 3.36682 3.37227 3.38962 3.41345 3.41928 3.42425 3.43003 3.44733 3.45444 3.46680 3.47760 3.49069 3.49832 3.50946 3.51619 3.52254 3.52497 3.52732 3.54831 3.55236 3.56172 3.56909 3.58341 3.59402 3.60373 3.62521 3.62866 3.63700 3.65029 3.65361 3.65534 3.67001 3.67384 3.67926 3.68775 3.70317 3.70891 3.71715 3.72971 3.73214 3.73793 3.75174 3.75657 3.76130 3.77717 3.77796 3.79414 3.80127 3.80447 3.83534 3.84427 3.84947 3.86946 3.87412 3.88175 3.88404 3.88527 3.89921 3.90497 3.91072 3.92077 3.92380 3.93256 3.94048 3.95206 3.96566 3.96854 3.97595 3.98193 3.99687 4.00191 4.01214 4.03769 4.04237 4.04971 4.06808 4.07235 4.07887 4.09246 4.09362 4.09872 4.11195 4.12261 4.12379 4.13005 4.14246 4.14848 4.15947 4.16446 4.17310 4.17956 4.18245 4.19178 4.19474 4.20478 4.20726 4.21274 4.21904 4.22110 4.23279 4.24491 4.24756 4.25666 4.25895 4.27384 4.27563 4.27698 4.28760 4.29853 4.31450 4.32596 4.33695 4.34008 4.34693 4.36406 4.36927 4.38485 4.40110 4.41191 4.42229 4.42564 4.43150 4.44679 4.46029 4.47814 4.48454 4.48912 4.50753 4.52250 4.53085 4.53350 4.54255 4.55163 4.56830 4.57795 4.59895 4.60365 4.61990 4.62474 4.65706 4.66473 4.68061 4.68883 4.69676 4.71346 4.72107 4.73690 4.75188 4.76284 4.77213 4.79690 4.82106 4.82460 4.84107 4.84548 4.87494 4.87948 4.88520 4.90411 4.92195 4.92782 4.92846 4.94161 4.94627 4.95949 4.97358 4.97953 4.98413 5.00087 5.01023 5.01979 5.03644 5.03829 5.06103 5.07787 5.08537 5.09441 5.09595 5.09809 5.10547 5.12201 5.12332 5.13488 5.14910 5.16089 5.18449 5.20026 5.20880 5.22287 5.23414 5.25610 5.27441 5.29212 5.30210 5.31189 5.33320 5.38940 5.41359 5.42035 5.43994 5.45839 5.47825 5.49114 5.49572 5.50621 5.52281 5.52831 5.53610 5.54260 5.55399 5.56418 5.58231 5.58652 5.60071 5.61050 5.62459 5.63499 5.64000 5.64991 5.65336 5.66102 5.67385 5.69793 5.73667 5.76264 5.77694 5.78121 5.79821 5.81043 5.83868 5.84832 5.88692 5.89867 5.91263 5.92229 5.95076 22.59930 22.89196 23.20218 23.33331 23.41262 23.42944 23.46527 23.49378 23.52013 23.59773 23.61299 23.63541 23.78338 1-A. 2.1893 -0.2445 -0.0258 2.2031 -89.8540 -76.3105 -79.0096 2.0114 0.6001 -0.2859 -8.1293 5.4142 2.7151 2.0114 0.6001 -0.2859 85.3053 1.4400 1.1322 0.9855 -0.5706 -5.4147 -2.8316 1.1187 -0.8613 -1.0548 -3376.9204 -827.0937 -291.9930 20.9681 29.5920 8.2342 -0.3344 -3.9645 -1.0297 -622.3103 -540.4594 -190.5488 -4.3879 1.1160 0.2376 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= 734 734 734 734 734 MxSgAt= 31 MxSgA2= 31. 1 open 1 0 1 -505.796773570548 -505.886203460071 -0.089429889523 -505.977793345994 -0.091589885923 -505.988189309688 -0.010395963694 -505.989749700588 -0.001560390900 -505.990803346526 -0.001053645938 -505.991344661652 -0.000541315126 -505.991788290024 -0.000443628373 -505.991952803440 -0.000164513415 -505.992015341700 -0.000062538260 -505.992043247516 -0.000027905816 -505.992056234712 -0.000012987196 -505.992059273806 -0.000003039094 -505.992060987025 -0.000001713219 -505.992060756918 0.000000230107 -505.992045956167 0.000014800751 -505.992060351531 -0.000014395364 -505.992060407406 -0.000000055875 -505.992060409719 -0.000000002313 -505.992060412063 -0.000000002345 -505.992060412370 -0.000000000306 -505.992060412566 -0.000000000197 -505.992060412641 -0.000000000075 -505.992060412675 -0.000000000035 -505.992060412688 -0.000000000013 -505.992060413 25 0.3854 5.029381165643e+02 -2.721550490871e+03 9.377787753456e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 64424509440 LenX= 64423365746 LenY= 64422820364 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. 0.3854 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 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 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 1 1 1 1 1 1 -0.12510 0.03976 0.05637 -0.00766 -0.00162 -0.00174 -0.01536 -0.00006 -0.00067 0.00004 0.02635 0.00211 0.01151 -0.00015 0.00007 0.00043 0.00103 -0.00042 0.00002 -0.00005 0.05292 -0.00083 -0.00156 -0.00359 -0.13049 0.00036 0.00024 0.00034 0.00044 0.00046 0.00042 -70.32089 22.34633 31.68606 -4.30413 -3.62638 -3.88744 -8.63566 -0.03544 -1.50653 0.09133 14.80847 4.71324 25.72624 -0.08556 0.16174 0.95473 2.31037 -0.93002 0.04514 -0.11231 29.74733 -0.46775 -0.87453 -2.02071 -73.34796 0.80862 0.53157 0.75430 0.97848 1.03880 0.93200 -25.09224 7.97373 11.30637 -1.53582 -1.29398 -1.38714 -3.08142 -0.01265 -0.53757 0.03259 5.28403 1.68180 9.17976 -0.03053 0.05771 0.34067 0.82440 -0.33186 0.01611 -0.04008 10.61459 -0.16690 -0.31206 -0.72104 -26.17238 0.28853 0.18968 0.26915 0.34914 0.37067 0.33256 -23.45652 7.45393 10.56933 -1.43570 -1.20963 -1.29671 -2.88055 -0.01182 -0.50252 0.03046 4.93957 1.57217 8.58135 -0.02854 0.05395 0.31846 0.77066 -0.31022 0.01506 -0.03746 9.92264 -0.15602 -0.29171 -0.67404 -24.46625 0.26973 0.17731 0.25161 0.32638 0.34651 0.31088 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 -0.177678 -0.023304 0.192708 -0.007298 -0.003295 -0.001014 0.012646 -0.000795 -0.000641 -0.001940 0.020667 0.002543 -0.002169 0.003011 -0.001306 -0.000226 0.002896 0.000260 0.002180 0.001247 0.196564 -0.048830 -0.051987 -0.056745 -0.487564 0.000451 0.001488 0.002183 0.002961 0.002217 0.004749 0.154671 0.046903 0.027135 0.006218 0.000698 0.000828 -0.004747 0.002060 0.001000 0.003202 -0.017016 -0.001628 0.006842 -0.000757 0.001100 0.000713 -0.000595 -0.003894 -0.000873 -0.000249 -0.097676 0.024158 0.030332 0.024840 0.246706 0.004207 -0.005266 -0.003388 0.003057 -0.000863 -0.004745 0.023007 -0.023599 -0.219842 0.001080 0.002596 0.000186 -0.007899 -0.001266 -0.000359 -0.001262 -0.003651 -0.000915 -0.004672 -0.002254 0.000206 -0.000488 -0.002301 0.003633 -0.001307 -0.000999 -0.098888 0.024672 0.021656 0.031905 0.240858 -0.004658 0.003778 0.001205 -0.006017 -0.001354 -0.000005 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 0.083343 -0.005010 -0.452913 0.003422 0.001773 0.002709 0.001013 -0.002198 -0.000148 -0.000985 -0.008607 0.003777 0.006175 -0.002198 -0.001187 -0.000927 0.002311 0.000143 -0.001860 -0.001010 0.005399 0.011525 0.005612 -0.008681 0.025613 0.000948 0.006511 0.005330 -0.000588 -0.004469 -0.005620 0.011550 0.000701 -0.012889 0.002064 -0.001424 0.002743 -0.001613 0.000755 -0.000008 0.000209 0.024040 -0.004281 0.001420 0.000887 0.000782 0.000186 0.001115 0.003693 -0.001288 0.000451 -0.022492 -0.007485 0.019398 0.004717 0.060489 -0.006923 -0.001056 0.003076 0.005790 -0.006257 0.003106 -0.016718 -0.007572 0.025234 -0.000916 -0.001126 0.000696 0.001183 -0.000992 0.000038 0.001767 -0.005035 -0.003961 0.002034 -0.000598 -0.001919 -0.000391 -0.000472 -0.000140 0.000797 -0.000079 -0.000040 0.003269 -0.003486 -0.001123 -0.002082 -0.000003 0.001359 -0.004912 0.003670 -0.004869 0.004991 0.9703 -0.2322 -0.0681 0.0868 0.0711 0.9937 0.2259 0.9701 -0.0892 -0.1984 0.0228 0.1756 -26.628 3.062 23.566 -9.502 1.093 8.409 -8.882 1.021 7.861 1 C 13 -0.2099 0.0886 0.9737 0.9752 0.091 0.202 -0.0707 0.9919 -0.1055 -0.0244 -0.0236 0.0481 -3.28 -3.17 6.45 -1.17 -1.131 2.301 -1.094 -1.058 2.151 2 C 13 0.6362 0.7668 -0.0847 0.0795 0.0441 0.9959 0.7674 -0.6403 -0.0329 -0.3514 -0.2198 0.5712 -47.16 -29.489 76.649 -16.828 -10.522 27.35 -15.731 -9.836 25.567 3 C 13 0.9467 -0.2321 -0.2232 0.234 0.0194 0.9721 0.2212 0.9725 -0.0726 -0.0086 0.0016 0.0071 -1.157 0.209 0.948 -0.413 0.075 0.338 -0.386 0.07 0.316 4 C 13 0.9387 -0.3119 0.147 0.1891 0.8222 0.5369 -0.2883 -0.4762 0.8307 -0.0041 4.0E-4 0.0037 -2.191 0.198 1.993 -0.782 0.071 0.711 -0.731 0.066 0.665 5 H 1 0.7966 -0.3856 -0.4656 0.079 -0.6972 0.7125 0.5994 0.6043 0.5249 -0.0039 -2.0E-4 0.0041 -2.096 -0.101 2.198 -0.748 -0.036 0.784 -0.699 -0.034 0.733 6 H 1 0.0876 -0.3243 0.9419 -0.0252 0.9445 0.3275 0.9958 0.0524 -0.0745 -0.0085 -0.0044 0.0128 -1.135 -0.586 1.72 -0.405 -0.209 0.614 -0.379 -0.195 0.574 7 C 13 0.859 0.3741 -0.3495 0.2037 0.3766 0.9037 -0.4697 0.8475 -0.2473 -0.0021 -0.0015 0.0036 -0.276 -0.202 0.479 -0.099 -0.072 0.171 -0.092 -0.068 0.16 8 C 13 0.9959 0.0886 0.0164 -0.0139 -0.0294 0.9995 -0.0891 0.9956 0.0281 -7.0E-4 -4.0E-4 0.001 -0.349 -0.192 0.541 -0.125 -0.069 0.193 -0.116 -0.064 0.181 9 H 1 0.761 0.3085 -0.5706 0.6321 -0.1547 0.7593 -0.146 0.9386 0.3127 -0.0025 -0.0014 0.0039 -1.332 -0.772 2.104 -0.475 -0.276 0.751 -0.444 -0.258 0.702 10 H 1 0.3463 0.9052 -0.2464 -0.4213 0.3847 0.8213 0.8382 -0.1806 0.5145 -0.0189 -0.0183 0.0373 -2.541 -2.461 5.002 -0.907 -0.878 1.785 -0.848 -0.821 1.669 11 C 13 0.0272 0.7245 0.6887 0.7116 -0.4979 0.4957 0.7021 0.4766 -0.5291 -0.0053 -0.0031 0.0083 -2.802 -1.645 4.446 -1.0 -0.587 1.587 -0.935 -0.549 1.483 12 H 1 0.767 -0.2881 -0.5734 0.4571 -0.3818 0.8033 0.4503 0.8782 0.1612 -0.0055 -0.0048 0.0104 -2.961 -2.578 5.539 -1.057 -0.92 1.976 -0.988 -0.86 1.848 13 H 1 -0.043 0.2798 0.9591 0.4448 0.865 -0.2323 0.8946 -0.4166 0.1617 -0.0025 -0.0017 0.0042 -0.331 -0.232 0.563 -0.118 -0.083 0.201 -0.11 -0.077 0.188 14 C 13 0.9234 0.3838 0.0074 -0.2299 0.5377 0.8112 -0.3074 0.7507 -0.5847 -0.0018 -0.0013 0.0031 -0.956 -0.687 1.644 -0.341 -0.245 0.586 -0.319 -0.229 0.548 15 H 1 0.8127 0.5476 0.1991 -0.2888 0.0818 0.9539 -0.5061 0.8327 -0.2246 -8.0E-4 -6.0E-4 0.0014 -0.429 -0.308 0.738 -0.153 -0.11 0.263 -0.143 -0.103 0.246 16 H 1 -0.3378 0.4759 0.812 -0.286 0.7701 -0.5703 0.8967 0.4249 0.1241 -0.003 -0.0011 0.0041 -1.623 -0.589 2.212 -0.579 -0.21 0.789 -0.541 -0.196 0.738 17 H 1 -0.0888 0.9941 0.0619 0.8366 0.1082 -0.537 0.5405 -0.0041 0.8413 -0.0039 -0.0021 0.006 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1.45320 1.46262 1.47350 1.48207 1.48908 1.49689 1.50469 1.50930 1.52533 1.53025 1.53085 1.53895 1.54576 1.55032 1.55587 1.56420 1.56791 1.58037 1.58541 1.59075 1.60258 1.60978 1.62131 1.63666 1.64639 1.65058 1.66375 1.67919 1.68786 1.70016 1.70821 1.71164 1.72031 1.72738 1.73815 1.74952 1.76722 1.77378 1.78083 1.79474 1.81360 1.82571 1.83840 1.84101 1.86004 1.87462 1.89679 1.90782 1.92238 1.92950 1.95742 1.97706 1.98169 1.99271 2.00223 2.01189 2.02809 2.05356 2.08764 2.10207 2.11738 2.14038 2.15127 2.15530 2.17567 2.19256 2.21724 2.23023 2.28076 2.29030 2.30663 2.32995 2.33632 2.35619 2.36760 2.39974 2.42095 2.43199 2.46623 2.47274 2.49286 2.50306 2.51077 2.55185 2.56092 2.57867 2.58506 2.59122 2.60405 2.60657 2.61214 2.62776 2.63525 2.63890 2.64472 2.65425 2.66821 2.67610 2.69170 2.69921 2.71607 2.71706 2.72887 2.73598 2.74303 2.75395 2.76749 2.77794 2.78242 2.79799 2.80631 2.81698 2.83331 2.83887 2.84499 2.84806 2.85822 2.86582 2.89468 2.90286 2.90748 2.91315 2.92200 2.92509 2.94764 2.96100 2.96648 2.97671 2.99161 3.00011 3.01437 3.02957 3.04059 3.05208 3.05929 3.07670 3.07956 3.08924 3.10147 3.10949 3.11101 3.11755 3.12173 3.12831 3.12978 3.13595 3.14812 3.15033 3.15682 3.15994 3.16892 3.18088 3.18863 3.19778 3.20134 3.21429 3.22258 3.23414 3.24002 3.24718 3.25341 3.25443 3.26106 3.27287 3.27598 3.28686 3.29479 3.30909 3.31274 3.32020 3.32463 3.33407 3.34279 3.34518 3.35607 3.35954 3.36682 3.37227 3.38962 3.41345 3.41928 3.42425 3.43003 3.44733 3.45444 3.46680 3.47760 3.49069 3.49832 3.50946 3.51619 3.52254 3.52497 3.52732 3.54831 3.55236 3.56172 3.56909 3.58341 3.59402 3.60373 3.62521 3.62866 3.63700 3.65029 3.65361 3.65534 3.67001 3.67384 3.67926 3.68775 3.70317 3.70891 3.71715 3.72971 3.73214 3.73793 3.75174 3.75657 3.76130 3.77717 3.77796 3.79414 3.80127 3.80447 3.83534 3.84427 3.84947 3.86946 3.87412 3.88175 3.88404 3.88527 3.89921 3.90497 3.91072 3.92077 3.92380 3.93256 3.94048 3.95206 3.96566 3.96854 3.97595 3.98193 3.99687 4.00191 4.01214 4.03769 4.04237 4.04971 4.06808 4.07235 4.07887 4.09246 4.09362 4.09872 4.11195 4.12261 4.12379 4.13005 4.14246 4.14848 4.15947 4.16446 4.17310 4.17956 4.18245 4.19178 4.19474 4.20478 4.20726 4.21274 4.21904 4.22110 4.23279 4.24491 4.24756 4.25666 4.25895 4.27384 4.27563 4.27698 4.28760 4.29853 4.31450 4.32596 4.33695 4.34008 4.34693 4.36406 4.36927 4.38485 4.40110 4.41191 4.42229 4.42564 4.43150 4.44679 4.46029 4.47814 4.48454 4.48912 4.50753 4.52250 4.53085 4.53350 4.54255 4.55163 4.56830 4.57795 4.59895 4.60365 4.61990 4.62474 4.65706 4.66473 4.68061 4.68883 4.69676 4.71346 4.72107 4.73690 4.75188 4.76284 4.77213 4.79690 4.82106 4.82460 4.84107 4.84548 4.87494 4.87948 4.88520 4.90411 4.92195 4.92782 4.92846 4.94161 4.94627 4.95949 4.97358 4.97953 4.98413 5.00087 5.01023 5.01979 5.03644 5.03829 5.06103 5.07787 5.08537 5.09441 5.09595 5.09809 5.10547 5.12201 5.12332 5.13488 5.14910 5.16089 5.18449 5.20026 5.20880 5.22287 5.23414 5.25610 5.27441 5.29212 5.30210 5.31189 5.33320 5.38940 5.41359 5.42035 5.43994 5.45839 5.47825 5.49114 5.49572 5.50621 5.52281 5.52831 5.53610 5.54260 5.55399 5.56418 5.58231 5.58652 5.60071 5.61050 5.62459 5.63499 5.64000 5.64991 5.65336 5.66102 5.67385 5.69793 5.73667 5.76264 5.77694 5.78121 5.79821 5.81043 5.83868 5.84832 5.88692 5.89867 5.91263 5.92229 5.95076 22.59930 22.89196 23.20218 23.33331 23.41262 23.42944 23.46527 23.49378 23.52013 23.59773 23.61299 23.63541 23.78338 1-A. 2.1893 -0.2445 -0.0258 2.2031 -89.8540 -76.3105 -79.0096 2.0114 0.6001 -0.2859 -8.1293 5.4142 2.7151 2.0114 0.6001 -0.2859 85.3053 1.4400 1.1322 0.9855 -0.5706 -5.4147 -2.8316 1.1187 -0.8613 -1.0548 -3376.9204 -827.0937 -291.9930 20.9681 29.5920 8.2342 -0.3344 -3.9645 -1.0297 -622.3103 -540.4594 -190.5488 -4.3879 1.1160 0.2376 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-MOLSCI-D140-105 FOO 20-Jun-2026 0 Title Card Required 0 1 Version=ES64L-G16RevC.02 State=1-A HF=-505.9920604 S2=0.385397 S2-1=0. S2A=0.027607 RMSD=7.231e-09 Dipole=0.8613335,-0.0962045,-0.0101681 Quadrupole=-6.0439584,4.0253489,2.0186096,1.4954462,0.4461259,-0.2125266 PG=C01 [X(C13H18)] 0 -0.140097 -0.045484 -0.157614 0 0.135693 -1.511381 -0.079093 0 0.531096 1.000222 -0.293632 0 1.583772 -1.851977 -0.437088 0 -0.095967 -1.862732 0.94263 0 -0.551793 -2.058347 -0.746593 0 1.650612 1.930159 -0.377742 0 2.676726 -1.236269 0.461073 0 1.677739 -2.949746 -0.40178 0 1.766477 -1.566668 -1.487052 0 2.869516 1.407335 0.402919 0 1.92296 2.073833 -1.438132 0 1.378116 2.930816 0.003099 0 3.407412 0.035319 -0.025617 0 2.269345 -1.059666 1.472406 0 3.45255 -2.006721 0.593269 0 3.677473 2.15017 0.29559 0 2.618095 1.37837 1.476843 0 3.502115 0.005425 -1.126124 0 4.439537 -0.023396 0.355822 0 -2.01232 0.105517 0.019824 0 -2.794585 -0.688873 1.065157 0 -2.953286 -0.308959 -1.107342 0 -2.775978 1.380328 0.300508 0 -3.688248 0.154625 0.153282 0 -2.693813 -0.369655 2.109074 0 -2.836162 -1.777296 0.939879 0 -3.004734 -1.376338 -1.353507 0 -2.991298 0.346635 -1.984895 0 -2.671652 1.813414 1.302257 0 -2.800872 2.128528 -0.500586