Gaussian 16 20-Jun-2026 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 27 27 41 41 565 (5D, 7F) def2TZVPP 75 C1[X(C11H16)] UwB97XD def2TZVPP Stability #p uwb97xd/def2TZVPP stable=opt guess=(mix,always) Int=UltraFine 132.1177 0 1 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;4;5;6;7;9;10;12;13;14;17;22;23;24;25;26;27/rA:27nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8751,1.3169,-.669;2.0354,-.8937,.4388;2.7825,.0265,-.5695;1.6008,1.5521,-1.708;2.3884,2.1946,-.2455;2.9166,-.4621,-1.5478;3.7859,.2716,-.1881;1.3743,.1549,1.3518;.6775,-.2853,2.0849;2.0906,.7964,1.8876;.7588,-1.4838,-.2146;.2495,-2.1727,.4867;.9572,-2.0474,-1.1394;2.6904,-1.6451,.9085;.7002,.8455,.1705;-.0249,-.1887,-.5029;-.2495,-.0203,-1.5618;-1.8249,-.316,.4354;-3.0118,-.8454,-.3485;-2.6098,.5406,-.7018;-2.385,1.072,.6613;-3.9726,-.9839,.1761;-2.7972,-1.6461,-1.0686;-2.2435,.9307,-1.6512;-3.249,1.188,1.3343;-1.6231,1.8603,.7666;-1.2402,-.9039,1.1566; /opt/g16/c02-avx2/g16/g16 /opt/g16/c02-avx2/g16/l1.exe "/fast/scratch/foo/job_741_ABO_D-TS_stableSP/Gau-56697.inp" -scrdir="/fast/scratch/foo/job_741_ABO_D-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 12 12 12 1 1 1 1 12 1 1 12 1 1 1 12 12 1 12 12 12 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 1 1 1 0 1 1 0 1 1 1 0 0 1 0 0 0 0 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 (Enter /opt/g16/c02-avx2/g16/l101.exe) 0.10000e-02 0.10000e-05 F 636 A 565 A 833 636 628.5487496466 27 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 -0.0211743894 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 0 132.1177 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;4;5;6;7;9;10;12;13;14;17;22;23;24;25;26;27/rA:27nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8751,1.3169,-.669;2.0354,-.8937,.4388;2.7825,.0265,-.5695;1.6008,1.5521,-1.708;2.3884,2.1946,-.2455;2.9166,-.4621,-1.5478;3.7859,.2716,-.1881;1.3743,.1549,1.3518;.6775,-.2853,2.0849;2.0906,.7964,1.8876;.7588,-1.4838,-.2146;.2495,-2.1727,.4867;.9572,-2.0474,-1.1394;2.6904,-1.6451,.9085;.7002,.8455,.1705;-.0249,-.1887,-.5029;-.2495,-.0203,-1.5618;-1.8249,-.316,.4354;-3.0118,-.8454,-.3485;-2.6098,.5406,-.7018;-2.385,1.072,.6613;-3.9727,-.9839,.1761;-2.7972,-1.646,-1.0686;-2.2435,.9307,-1.6512;-3.249,1.188,1.3343;-1.623,1.8603,.7666;-1.2402,-.9039,1.1566; 0.000000 2.477856 0.000000 1.580630 1.556194 0.000000 1.100046 3.283211 2.240494 0.000000 1.101427 3.182868 2.227312 1.781023 0.000000 2.240977 2.215746 1.101708 2.411193 3.005501 0.000000 2.230492 2.194311 1.101062 2.953721 2.377880 1.772798 0.000000 2.384264 1.539519 2.385595 3.371319 2.782167 3.341732 2.863664 0.000000 3.403629 2.218876 3.402026 4.314377 3.808862 4.270944 3.890739 1.102954 0.000000 2.617955 2.226754 2.666278 3.706693 2.567910 3.750771 2.730904 1.100801 1.790388 0.000000 3.049049 1.550773 2.550009 3.486515 4.023353 2.734549 3.499342 2.348940 2.594303 3.375218 0.000000 4.019374 2.197123 3.516821 4.529500 4.917736 3.765472 4.351475 2.725945 2.509885 3.763928 1.107104 0.000000 3.518890 2.232548 2.820936 3.700511 4.565321 2.553318 3.779440 3.351107 3.684980 4.305166 1.101056 1.777835 0.000000 3.453525 1.101921 2.233277 4.272628 4.020759 2.735762 2.465018 2.273431 2.698954 2.697981 2.240192 2.532566 2.712880 0.000000 1.519024 2.208987 2.356787 2.199798 2.200766 3.094345 3.159039 1.525399 2.223480 2.210043 2.361618 3.067953 3.186014 3.272410 0.000000 2.429964 2.372493 2.816457 2.669396 3.401590 3.133572 3.851393 2.348545 2.683131 3.340729 1.540930 2.233974 2.196436 3.389093 1.431374 0.000000 2.664383 3.160032 3.190534 2.432504 3.687354 3.196788 4.272728 3.340061 3.771924 4.247486 2.230106 3.012998 2.396605 4.169544 2.156862 1.095456 0.000000 4.192387 3.903325 4.728163 4.451866 4.951643 5.141658 5.675824 3.361010 2.997355 4.321767 2.908909 2.784501 3.635654 4.730586 2.791991 2.033843 2.560876 0.000000 5.353501 5.108458 5.863689 5.373255 6.197929 6.060629 6.890688 4.809272 4.454917 5.807760 3.826566 3.618782 4.221745 5.893586 4.111817 3.062083 3.127816 1.517702 0.000000 4.551723 4.993638 5.418381 4.445735 5.284516 5.680011 6.421931 4.498797 4.387999 5.372586 3.960184 4.117109 4.428646 5.955057 3.436551 2.693176 2.573972 1.625742 1.485751 0.000000 4.469633 4.842826 5.413911 4.661550 4.986737 5.944749 6.280219 3.930618 3.639738 4.648720 4.145124 4.183156 4.913538 5.762175 3.132115 2.917943 3.270348 1.513612 2.255850 1.480181 0.000000 6.340673 6.014464 6.870876 6.406577 7.123464 7.120826 7.867877 5.591831 5.075013 6.546878 4.773761 4.397329 5.211991 6.735682 5.018155 4.083846 4.220295 2.264081 1.103480 2.225378 2.642497 0.000000 5.546992 5.117822 5.846315 5.475308 6.505263 5.854824 6.912977 5.148058 4.885657 6.212482 3.660662 3.461043 3.776432 5.832855 4.469282 3.182631 3.062233 2.230757 1.097995 2.225117 3.248064 1.835587 0.000000 4.251674 5.099560 5.219977 3.894598 5.002784 5.345780 6.239273 4.765291 4.895815 5.596929 4.111847 4.518500 4.401768 6.126174 3.462787 2.737480 2.211006 2.466383 2.332745 1.089759 2.321052 3.161433 2.699200 0.000000 5.503297 5.749837 6.430620 5.736610 5.940497 7.003180 7.255836 4.737358 4.260503 5.382480 5.059648 4.924702 5.854867 6.594265 4.131322 3.957972 4.341030 2.257902 2.650098 2.230159 1.101387 2.565626 3.743001 3.160746 0.000000 3.820081 4.590853 4.955457 4.075734 4.150641 5.599838 5.717657 3.497817 3.410836 4.022408 4.221179 4.455267 5.055708 5.559969 2.604299 2.892045 3.293071 2.210516 3.239230 2.207133 1.101364 3.736121 4.128029 2.663562 1.848775 0.000000 4.239074 3.353306 4.475163 4.723218 4.973267 4.978744 5.333945 2.827443 2.218574 3.810431 2.492402 2.068254 3.377491 4.007496 2.792437 2.177648 3.025193 1.098999 2.325385 2.723309 2.336681 2.904165 2.815386 3.500866 2.905748 2.817693 0.000000 C11H16 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 0 132.1177 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;4;5;6;7;9;10;12;13;14;17;22;23;24;25;26;27/rA:27nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8751,-1.3169,-.669;-2.0354,.8937,.4388;-2.7825,-.0265,-.5695;-1.6008,-1.5521,-1.708;-2.3884,-2.1946,-.2455;-2.9166,.4621,-1.5478;-3.7859,-.2716,-.1881;-1.3743,-.1549,1.3518;-.6775,.2853,2.0849;-2.0906,-.7964,1.8876;-.7588,1.4838,-.2146;-.2495,2.1727,.4867;-.9572,2.0474,-1.1394;-2.6904,1.6451,.9085;-.7002,-.8455,.1705;.0249,.1887,-.5029;.2495,.0203,-1.5618;1.8249,.316,.4354;3.0118,.8454,-.3485;2.6098,-.5406,-.7018;2.385,-1.072,.6613;3.9727,.9839,.1761;2.7972,1.646,-1.0686;2.2435,-.9307,-1.6512;3.249,-1.188,1.3343;1.623,-1.8603,.7666;1.2402,.9039,1.1566; 2.5053611 0.7371472 0.6915176 -10.32950 -10.32765 -10.30189 -10.29550 -10.29219 -10.28284 -10.28203 -10.27533 -10.27358 -10.26659 -10.25492 -1.02067 -0.97070 -0.83281 -0.80354 -0.78626 -0.77758 -0.70942 -0.69055 -0.66025 -0.63204 -0.61045 -0.59040 -0.55793 -0.53915 -0.53090 -0.52967 -0.51303 -0.47766 -0.44838 -0.44639 -0.43888 -0.42815 -0.42284 -0.41040 -0.40546 -0.39891 -0.39184 -0.37441 -0.34240 -0.21302 0.01405 0.10564 0.11106 0.12208 0.13331 0.14986 0.15267 0.15696 0.16139 0.17262 0.17722 0.18617 0.19232 0.19782 0.20603 0.20811 0.22272 0.22622 0.23452 0.23708 0.24621 0.24991 0.25740 0.26776 0.27231 0.27993 0.28370 0.29042 0.30292 0.30636 0.31973 0.32661 0.33562 0.33695 0.35222 0.35820 0.37146 0.38516 0.40108 0.40325 0.41255 0.42378 0.43955 0.45167 0.45912 0.46224 0.46977 0.47145 0.47327 0.47777 0.48553 0.48851 0.49080 0.49515 0.50429 0.50737 0.50862 0.51748 0.51861 0.52275 0.52567 0.53063 0.53552 0.53796 0.54164 0.54435 0.55442 0.55845 0.56872 0.56949 0.57903 0.58598 0.60084 0.60602 0.61929 0.62654 0.63163 0.65149 0.65957 0.66923 0.68462 0.69160 0.71691 0.73395 0.76373 0.76893 0.78453 0.80233 0.80960 0.82198 0.84426 0.85912 0.87943 0.88171 0.89520 0.90790 0.91584 0.92836 0.94118 0.95062 0.95846 0.96656 0.98878 0.99350 1.00029 1.00959 1.01458 1.02467 1.04052 1.04176 1.05520 1.06769 1.06904 1.07249 1.08015 1.08889 1.09740 1.10528 1.11457 1.12466 1.12622 1.13233 1.14908 1.15542 1.16859 1.17437 1.18482 1.19557 1.19810 1.20704 1.21139 1.22621 1.23238 1.23634 1.24186 1.25054 1.26137 1.27504 1.29173 1.29303 1.31198 1.31479 1.32809 1.34081 1.34383 1.34898 1.36444 1.37271 1.37524 1.39066 1.39932 1.40653 1.41061 1.42498 1.42813 1.43692 1.44540 1.44636 1.45668 1.47382 1.48462 1.50050 1.50726 1.51196 1.52322 1.53813 1.54693 1.55633 1.56301 1.56477 1.57316 1.57729 1.58525 1.58822 1.61495 1.62510 1.64544 1.65215 1.66317 1.66518 1.66823 1.68812 1.70105 1.71171 1.72067 1.74199 1.75899 1.76473 1.78555 1.79951 1.80343 1.82958 1.83543 1.85610 1.87649 1.88784 1.89034 1.92484 1.93358 1.93751 1.96593 1.99471 2.02504 2.04410 2.05286 2.07101 2.09477 2.11306 2.13357 2.14496 2.16175 2.18753 2.21725 2.23708 2.25929 2.27205 2.28455 2.31657 2.33835 2.36691 2.40311 2.43154 2.45548 2.46472 2.47489 2.49412 2.53115 2.54292 2.55559 2.56951 2.58423 2.60002 2.62399 2.62503 2.62631 2.64586 2.66274 2.66832 2.68246 2.68493 2.70027 2.70657 2.71974 2.73283 2.73809 2.74689 2.75374 2.77508 2.78975 2.80651 2.82117 2.82690 2.84219 2.85578 2.86451 2.88219 2.89055 2.89605 2.90234 2.93231 2.94557 2.95596 2.96893 2.98034 2.98965 3.00064 3.01115 3.01578 3.03101 3.03240 3.03956 3.05802 3.06056 3.07688 3.09304 3.10509 3.11533 3.13234 3.13892 3.15632 3.16311 3.17899 3.18358 3.19417 3.20137 3.22301 3.22973 3.24219 3.25100 3.25520 3.25693 3.26048 3.26922 3.26998 3.29492 3.30755 3.31631 3.31842 3.32997 3.33897 3.35049 3.36396 3.36571 3.37230 3.37741 3.38866 3.39807 3.40237 3.41258 3.42202 3.42981 3.44416 3.45353 3.46156 3.46528 3.47504 3.48808 3.50442 3.50848 3.52549 3.53525 3.54847 3.55534 3.56518 3.57891 3.58492 3.59698 3.60301 3.62718 3.63572 3.65266 3.65422 3.66520 3.67559 3.68898 3.70063 3.70971 3.71852 3.72089 3.74416 3.74760 3.75308 3.76984 3.78256 3.78768 3.78883 3.80559 3.80833 3.81872 3.82340 3.83906 3.86052 3.86241 3.87527 3.88845 3.90464 3.91124 3.92531 3.93332 3.93756 3.94776 3.95941 3.97254 3.98487 3.99080 3.99598 3.99963 4.01096 4.01646 4.04018 4.04969 4.05728 4.07078 4.07334 4.07600 4.10599 4.10734 4.12090 4.12775 4.13662 4.13970 4.15220 4.15535 4.17237 4.17339 4.18475 4.19178 4.20119 4.20920 4.21735 4.22420 4.23015 4.24481 4.25891 4.26481 4.27574 4.27773 4.30171 4.30739 4.31368 4.32024 4.32580 4.34369 4.34917 4.35913 4.37764 4.39718 4.40898 4.41674 4.43468 4.43881 4.45365 4.46565 4.47678 4.48221 4.50678 4.51920 4.53516 4.54630 4.55363 4.56526 4.57514 4.58229 4.58880 4.60791 4.62968 4.64269 4.64674 4.65514 4.67533 4.68772 4.69418 4.71828 4.73322 4.74659 4.75421 4.77553 4.78270 4.80222 4.80722 4.83489 4.85835 4.86912 4.88585 4.91046 4.91114 4.91843 4.92990 4.93868 4.94834 4.97451 4.97722 4.99285 5.00657 5.01570 5.02133 5.02758 5.03750 5.04712 5.06098 5.07003 5.08159 5.09983 5.11315 5.11707 5.12688 5.14515 5.15321 5.17466 5.19258 5.20454 5.22348 5.23493 5.24377 5.27763 5.29489 5.32541 5.33882 5.34937 5.35634 5.39280 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0.33776 0.35398 0.35820 0.37104 0.38452 0.40285 0.40468 0.41430 0.42445 0.43996 0.45301 0.45865 0.46253 0.47029 0.47149 0.47370 0.47866 0.48542 0.48953 0.49035 0.49398 0.50364 0.50666 0.50978 0.51756 0.51795 0.52257 0.52584 0.53020 0.53539 0.53704 0.54254 0.54436 0.55401 0.55812 0.56805 0.56873 0.57855 0.58549 0.60082 0.60547 0.61961 0.62656 0.63194 0.64984 0.65977 0.67011 0.68505 0.69205 0.71845 0.73449 0.76414 0.76746 0.78486 0.80264 0.80958 0.82140 0.84406 0.85901 0.87802 0.88101 0.89529 0.90960 0.91636 0.92843 0.94101 0.95076 0.95928 0.96695 0.98936 0.99333 1.00159 1.00937 1.01536 1.02521 1.04042 1.04400 1.05524 1.06745 1.06954 1.07194 1.08069 1.08946 1.09847 1.10655 1.11479 1.12479 1.12583 1.13304 1.14878 1.15624 1.16893 1.17548 1.18496 1.19614 1.19760 1.20706 1.21227 1.22603 1.23342 1.23645 1.24183 1.25003 1.26103 1.27493 1.29187 1.29294 1.31158 1.31518 1.32985 1.33875 1.34358 1.34860 1.36382 1.37351 1.37564 1.39000 1.40024 1.40719 1.41071 1.42400 1.42761 1.43626 1.44532 1.44617 1.45672 1.47339 1.48531 1.50109 1.50546 1.51163 1.52331 1.53842 1.54662 1.55645 1.56227 1.56449 1.57230 1.57809 1.58568 1.58853 1.61439 1.62502 1.64802 1.65349 1.66161 1.66410 1.66829 1.68532 1.69908 1.71223 1.72198 1.74180 1.75992 1.76414 1.78433 1.80062 1.80373 1.83023 1.83434 1.85753 1.87649 1.88752 1.89150 1.92243 1.93419 1.93840 1.96540 1.99720 2.02573 2.04541 2.04849 2.07346 2.09470 2.11441 2.13428 2.14554 2.16323 2.18618 2.21618 2.23978 2.26116 2.27219 2.28340 2.31620 2.33640 2.36652 2.40413 2.42997 2.45453 2.46339 2.47087 2.49428 2.53132 2.54192 2.55368 2.56952 2.58375 2.59856 2.62323 2.62535 2.62595 2.64685 2.66398 2.66852 2.68436 2.68592 2.70098 2.70754 2.72496 2.73341 2.73988 2.74553 2.75293 2.77434 2.78882 2.80751 2.82137 2.82692 2.84267 2.85581 2.86520 2.88208 2.89060 2.89601 2.90263 2.93249 2.94587 2.95564 2.96971 2.97961 2.98906 2.99921 3.01113 3.01675 3.03023 3.03222 3.03926 3.05767 3.06133 3.07824 3.09331 3.10595 3.11572 3.13176 3.13878 3.15833 3.16404 3.18163 3.18486 3.19620 3.20377 3.22441 3.23096 3.24272 3.25094 3.25499 3.25784 3.26165 3.27021 3.27187 3.29604 3.30610 3.31559 3.31798 3.33106 3.34143 3.35065 3.36375 3.36638 3.37337 3.37724 3.38934 3.39470 3.40302 3.41247 3.42104 3.43040 3.44370 3.45313 3.46159 3.46502 3.47392 3.48741 3.50437 3.50926 3.52354 3.53541 3.54923 3.55424 3.56550 3.57853 3.58527 3.59718 3.60373 3.62785 3.63539 3.65323 3.65468 3.66516 3.67591 3.68988 3.70114 3.71031 3.71838 3.72243 3.74426 3.74770 3.75384 3.77162 3.78267 3.78824 3.78894 3.80526 3.80860 3.81818 3.82344 3.83995 3.85948 3.86215 3.87115 3.88838 3.90491 3.91026 3.92528 3.93526 3.93759 3.94575 3.96183 3.97244 3.98593 3.99069 3.99682 4.00166 4.00977 4.01763 4.04068 4.04936 4.05676 4.07057 4.07454 4.07677 4.10506 4.11102 4.11938 4.12754 4.13739 4.13979 4.15295 4.15520 4.17140 4.17326 4.18505 4.19162 4.20059 4.20919 4.21592 4.22489 4.22856 4.24493 4.25875 4.26468 4.27589 4.27837 4.30143 4.30714 4.31416 4.32077 4.32498 4.34415 4.34884 4.35937 4.37845 4.39726 4.40776 4.41512 4.43400 4.43963 4.45355 4.46533 4.47871 4.48285 4.50592 4.51974 4.53515 4.54817 4.55214 4.56501 4.57495 4.58282 4.58914 4.60888 4.63020 4.64491 4.64641 4.65193 4.67544 4.68864 4.69401 4.71923 4.73080 4.74631 4.75347 4.77574 4.78299 4.80401 4.80772 4.83520 4.85854 4.86833 4.88641 4.91066 4.91159 4.91839 4.93053 4.93913 4.94805 4.97577 4.97658 4.99305 5.00609 5.01670 5.02255 5.02739 5.03751 5.04968 5.06106 5.07092 5.08251 5.09968 5.11236 5.11804 5.12706 5.14381 5.15290 5.17431 5.19223 5.20429 5.22225 5.23442 5.24382 5.27699 5.29585 5.32565 5.33853 5.35014 5.35728 5.39272 5.40944 5.42181 5.44654 5.45137 5.47657 5.49524 5.51038 5.51540 5.52923 5.54136 5.55497 5.56398 5.57889 5.61452 5.62184 5.63636 5.65399 5.66313 5.68470 5.70356 5.72949 5.77923 5.79655 5.80760 5.83428 5.85404 5.87549 5.88012 5.90839 5.93958 5.95698 5.98215 22.88178 23.19884 23.30610 23.39005 23.43712 23.46611 23.49387 23.52386 23.58057 23.63279 23.67073 1-A. 0.7878 0.9373 -0.5554 1.3445 -68.3406 -70.6474 -67.5172 0.5074 -0.2772 0.2206 0.4945 -1.8123 1.3179 0.5074 -0.2772 0.2206 0.3445 4.3448 -5.1184 0.2794 0.6602 5.1334 2.2295 0.3069 -0.8657 0.3430 -1829.7143 -469.9840 -324.7421 15.8667 8.6012 3.1432 -2.7005 -1.0808 1.9813 -380.0754 -356.8926 -127.8582 -7.7628 -3.0189 -2.9559 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= 635 635 635 635 635 MxSgAt= 27 MxSgA2= 27. 1 open 1 0 1 -428.395493172351 -428.467355845680 -0.071862673329 -428.548650806929 -0.081294961249 -428.559267641134 -0.010616834205 -428.561654644646 -0.002387003512 -428.562528080395 -0.000873435749 -428.562827096775 -0.000299016380 -428.562896540765 -0.000069443990 -428.562988053479 -0.000091512714 -428.563039319400 -0.000051265921 -428.563073564130 -0.000034244730 -428.563087349182 -0.000013785052 -428.563091378902 -0.000004029720 -428.563005137437 0.000086241465 -428.563010384558 -0.000005247121 -428.563010425677 -0.000000041119 -428.563010456342 -0.000000030665 -428.563010467804 -0.000000011461 -428.563010473473 -0.000000005669 -428.563010477637 -0.000000004164 -428.563010479493 -0.000000001856 -428.563010480817 -0.000000001323 -428.563010482046 -0.000000001229 -428.563010482621 -0.000000000575 -428.563010482714 -0.000000000093 -428.563010482719 -0.000000000005 -428.563010483 26 0.4496 4.259307274347e+02 -2.249571582769e+03 7.665502695948e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 64424509440 LenX= 64423653522 LenY= 64423248390 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. 0.4496 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 C C C H H H H C H H C H H H C C H C C C C H H H H H H 13 13 13 1 1 1 1 13 1 1 13 1 1 1 13 13 1 13 13 13 13 1 1 1 1 1 1 0.00457 -0.01959 -0.02257 -0.00027 -0.00006 0.00023 -0.00091 -0.00396 -0.00166 -0.00066 -0.03233 0.00412 0.00071 0.00069 -0.17559 0.09510 -0.00342 -0.06487 -0.00392 0.02947 -0.01253 0.00716 0.00032 -0.00530 0.00575 0.00046 0.02467 2.56803 -11.00934 -12.68663 -0.59530 -0.13463 0.52173 -2.03333 -2.22754 -3.71726 -1.48357 -18.17394 9.20150 1.58118 1.53842 -98.69632 53.45563 -7.65424 -36.46548 -2.20182 16.56249 -7.04565 15.99163 0.72437 -11.83922 12.85009 1.03025 55.13789 0.91634 -3.92841 -4.52690 -0.21242 -0.04804 0.18616 -0.72554 -0.79484 -1.32641 -0.52938 -6.48491 3.28332 0.56420 0.54895 -35.21730 19.07430 -2.73122 -13.01179 -0.78566 5.90991 -2.51406 5.70621 0.25847 -4.22453 4.58523 0.36762 19.67457 0.85660 -3.67232 -4.23180 -0.19857 -0.04491 0.17403 -0.67825 -0.74303 -1.23994 -0.49487 -6.06217 3.06929 0.52742 0.51316 -32.92155 17.83088 -2.55318 -12.16357 -0.73445 5.52465 -2.35018 5.33423 0.24162 -3.94914 4.28633 0.34365 18.39202 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 -0.008644 0.017167 -0.005176 0.002996 -0.005787 0.002785 -0.003584 0.000225 0.006596 -0.001479 0.012387 0.000416 0.003012 0.001610 -0.052348 0.274889 0.002506 0.018266 0.010850 0.338034 -0.022101 -0.001231 -0.002801 -0.000657 -0.005945 -0.013069 -0.005656 0.012063 -0.016296 -0.013352 0.004029 0.000475 -0.000333 0.000945 0.003279 -0.002895 0.004868 -0.030687 -0.000928 -0.000089 -0.001949 -0.188055 -0.172026 -0.019380 0.033915 -0.019385 -0.123659 0.025294 -0.001010 0.003299 -0.014569 -0.000069 0.006306 -0.000701 -0.003419 -0.000871 0.018527 -0.007025 0.005312 -0.002451 0.002639 -0.003504 -0.003700 -0.003389 0.018301 0.000512 -0.002924 0.000340 0.240403 -0.102863 0.016874 -0.052181 0.008535 -0.214375 -0.003193 0.002241 -0.000498 0.015226 0.006014 0.006763 0.006357 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 0.001974 0.015745 0.031317 0.001510 -0.006344 0.002600 0.000481 0.008427 0.001155 0.002499 0.017441 -0.004615 -0.001555 0.002479 0.440364 0.059099 -0.002809 -0.043311 -0.009908 -0.241213 -0.026769 0.003822 0.000084 -0.004827 0.000513 0.003164 -0.000019 -0.017770 -0.009218 -0.003162 -0.004754 -0.002998 -0.001201 0.000538 0.005315 -0.001965 0.006193 0.004082 -0.002105 0.000733 0.000321 -0.158250 0.182522 0.003192 -0.076346 -0.038591 -0.098092 -0.000461 0.004022 -0.000942 0.013451 0.002730 -0.006485 0.001270 0.000222 0.013445 -0.001236 -0.002056 -0.002800 0.002567 0.001119 -0.007871 -0.007586 -0.001129 -0.007259 -0.000334 0.001793 -0.000374 0.179057 0.045133 0.013580 -0.030524 0.007538 0.039082 0.016047 0.002606 -0.002909 0.021017 -0.000587 -0.003101 -0.001974 0.7569 -0.0454 0.6519 -0.4592 0.6729 0.58 0.465 0.7384 -0.4885 -0.0241 0.0109 0.0132 -3.23 1.464 1.766 -1.152 0.522 0.63 -1.077 0.488 0.589 1 C 13 -0.3543 0.8088 -0.4694 0.004 0.5033 0.8641 0.9351 0.3042 -0.1815 -0.031 0.0069 0.0241 -4.159 0.928 3.231 -1.484 0.331 1.153 -1.387 0.31 1.078 2 C 13 -0.6604 0.7507 -0.0195 0.361 0.3401 0.8683 0.6585 0.5664 -0.4956 -0.0409 0.0167 0.0241 -5.484 2.245 3.239 -1.957 0.801 1.156 -1.829 0.749 1.081 3 C 13 0.3533 0.1053 0.9296 -0.6331 0.7584 0.1547 0.6888 0.6432 -0.3346 -0.0091 0.0023 0.0067 -4.836 1.253 3.583 -1.726 0.447 1.278 -1.613 0.418 1.195 4 H 1 0.8168 0.5228 0.2437 -0.5767 0.751 0.3215 -0.0149 -0.4032 0.915 -0.0107 0.0041 0.0066 -5.731 2.213 3.519 -2.045 0.79 1.256 -1.912 0.738 1.174 5 H 1 0.3124 -0.5877 0.7463 -0.4036 0.6291 0.6644 0.8599 0.5088 0.0406 -0.005 7.0E-4 0.0043 -2.655 0.379 2.276 -0.947 0.135 0.812 -0.886 0.126 0.759 6 H 1 0.9938 -0.0868 -0.0694 0.0459 0.8893 -0.4551 0.1012 0.449 0.8878 -0.0037 4.0E-4 0.0033 -1.955 0.212 1.743 -0.697 0.076 0.622 -0.652 0.071 0.581 7 H 1 -0.5403 0.5403 0.6451 0.6667 -0.1929 0.7199 0.5134 0.8191 -0.256 -0.0145 0.0035 0.011 -1.952 0.473 1.479 -0.697 0.169 0.528 -0.651 0.158 0.493 8 C 13 0.0366 0.6838 0.7287 -0.5152 0.6378 -0.5726 0.8563 0.3545 -0.3757 -0.0109 0.003 0.0079 -5.825 1.591 4.234 -2.078 0.568 1.511 -1.943 0.531 1.412 9 H 1 -0.6527 0.1758 0.7369 0.6027 -0.4689 0.6457 0.4591 0.8656 0.2001 -0.0091 0.0032 0.0059 -4.879 1.714 3.165 -1.741 0.611 1.129 -1.628 0.572 1.056 10 H 1 -0.3337 0.9316 0.1442 0.7348 0.3529 -0.5792 0.5905 0.0874 0.8023 -0.0381 0.0175 0.0205 -5.107 2.354 2.753 -1.822 0.84 0.982 -1.704 0.785 0.918 11 C 13 0.6577 0.7015 0.2746 0.0642 -0.4154 0.9074 0.7505 -0.5792 -0.3182 -0.0054 5.0E-4 0.0049 -2.873 0.275 2.598 -1.025 0.098 0.927 -0.958 0.092 0.867 12 H 1 -0.1921 -0.4659 0.8637 0.3326 0.7972 0.5039 0.9233 -0.384 -0.0018 -0.0041 4.0E-4 0.0037 -2.163 0.211 1.952 -0.772 0.075 0.696 -0.721 0.07 0.651 13 H 1 -0.4548 0.8809 0.1311 0.0192 -0.1374 0.9903 0.8904 0.4529 0.0456 -0.0033 4.0E-4 0.0029 -1.753 0.212 1.54 -0.625 0.076 0.55 -0.585 0.071 0.514 14 H 1 -0.6286 0.7314 -0.2644 -0.0422 0.3074 0.9506 0.7766 0.6087 -0.1624 -0.6313 0.3053 0.3259 -84.709 40.971 43.738 -30.226 14.619 15.607 -28.256 13.666 14.59 15 C 13 0.1569 0.7449 -0.6485 -0.367 0.6536 0.6619 0.9169 0.1342 0.376 -0.1989 -0.1595 0.3584 -26.686 -21.404 48.091 -9.522 -7.638 17.16 -8.902 -7.14 16.041 16 C 13 0.1357 0.938 -0.3191 0.9843 -0.1644 -0.0645 0.1129 0.3053 0.9455 -0.0244 0.0028 0.0216 -13.022 1.476 11.546 -4.647 0.527 4.12 -4.344 0.492 3.851 17 H 1 0.5403 0.3127 0.7812 0.3031 0.7938 -0.5273 0.785 -0.5217 -0.3341 -0.1172 0.0377 0.0795 -15.726 5.053 10.674 -5.612 1.803 3.809 -5.246 1.685 3.56 18 C 13 0.7052 0.1866 0.684 -0.0084 0.9669 -0.2552 0.7089 -0.1742 -0.6834 -0.0292 -0.0213 0.0505 -3.918 -2.857 6.775 -1.398 -1.019 2.417 -1.307 -0.953 2.26 19 C 13 0.2956 0.3349 0.8947 0.2947 0.8589 -0.4188 0.9087 -0.3875 -0.1552 -0.2322 -0.2255 0.4576 -31.153 -30.259 61.412 -11.116 -10.797 21.913 -10.391 -10.093 20.485 20 C 13 0.8742 0.4397 -0.2062 0.3183 -0.1981 0.927 -0.3667 0.876 0.3132 -0.0355 -0.0068 0.0422 -4.758 -0.91 5.668 -1.698 -0.325 2.022 -1.587 -0.304 1.891 21 C 13 0.7844 -0.5794 -0.2213 -0.296 -0.6633 0.6874 0.5451 0.4736 0.6918 -0.0052 -0.002 0.0072 -2.769 -1.07 3.839 -0.988 -0.382 1.37 -0.924 -0.357 1.281 22 H 1 0.8457 0.2055 0.4925 -0.5292 0.4412 0.7248 0.0683 0.8736 -0.4818 -0.0033 -0.0016 0.0049 -1.777 -0.843 2.62 -0.634 -0.301 0.935 -0.593 -0.281 0.874 23 H 1 0.3594 0.7982 -0.4835 0.8742 -0.4692 -0.1248 0.3264 0.3778 0.8664 -0.0295 0.0 0.0295 -15.725 0.007 15.718 -5.611 0.003 5.609 -5.245 0.003 5.243 24 H 1 0.972 -0.0957 -0.2148 0.1082 0.993 0.0475 0.2088 -0.0694 0.9755 -0.0066 -0.0 0.0066 -3.521 -0.022 3.543 -1.256 -0.008 1.264 -1.174 -0.007 1.182 25 H 1 0.9579 -0.1021 0.2682 -0.0846 0.7924 0.6041 -0.2742 -0.6014 0.7504 -0.0152 0.0036 0.0116 -8.122 1.923 6.199 -2.898 0.686 2.212 -2.709 0.641 2.068 26 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 C C C H H H H C H H C H H H C C H C C C C H H H H H H 13 13 13 1 1 1 1 13 1 1 13 1 1 1 13 13 1 13 13 13 13 1 1 1 1 1 1 0.00457 -0.01959 -0.02257 -0.00027 -0.00006 0.00023 -0.00091 -0.00396 -0.00166 -0.00066 -0.03233 0.00412 0.00071 0.00069 -0.17559 0.09510 -0.00342 -0.06487 -0.00392 0.02947 -0.01253 0.00716 0.00032 -0.00530 0.00575 0.00046 0.02467 2.56803 -11.00934 -12.68663 -0.59530 -0.13463 0.52173 -2.03333 -2.22754 -3.71726 -1.48357 -18.17394 9.20150 1.58118 1.53842 -98.69632 53.45563 -7.65424 -36.46548 -2.20182 16.56249 -7.04565 15.99163 0.72437 -11.83922 12.85009 1.03025 55.13789 0.91634 -3.92841 -4.52690 -0.21242 -0.04804 0.18616 -0.72554 -0.79484 -1.32641 -0.52938 -6.48491 3.28332 0.56420 0.54895 -35.21730 19.07430 -2.73122 -13.01179 -0.78566 5.90991 -2.51406 5.70621 0.25847 -4.22453 4.58523 0.36762 19.67457 0.85660 -3.67232 -4.23180 -0.19857 -0.04491 0.17403 -0.67825 -0.74303 -1.23994 -0.49487 -6.06217 3.06929 0.52742 0.51316 -32.92155 17.83088 -2.55318 -12.16357 -0.73445 5.52465 -2.35018 5.33423 0.24162 -3.94914 4.28633 0.34365 18.39202 1 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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)|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)|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) GINC-MOLSCI-D140-105 FOO 20-Jun-2026 0 Title Card Required 0 1 Version=ES64L-G16RevC.02 State=1-A HF=-428.5630105 S2=0.449615 S2-1=0. S2A=0.033478 RMSD=6.201e-09 Dipole=-0.3099498,-0.3687485,-0.2185229 Quadrupole=0.3676248,-1.3474232,0.9797984,0.3772171,0.2060755,-0.1640078 PG=C01 [X(C11H16)] 0 1.87509 1.316929 -0.66897 0 2.035394 -0.893702 0.438813 0 2.78249 0.02653 -0.569532 0 1.600779 1.552075 -1.707989 0 2.388394 2.194621 -0.245511 0 2.916606 -0.462074 -1.547816 0 3.785866 0.271581 -0.188055 0 1.374267 0.154864 1.351796 0 0.677548 -0.285261 2.084858 0 2.090595 0.796354 1.887639 0 0.758761 -1.48379 -0.214564 0 0.249535 -2.17267 0.486729 0 0.957183 -2.047405 -1.139383 0 2.690365 -1.645106 0.908532 0 0.700158 0.845487 0.170501 0 -0.024937 -0.18874 -0.502881 0 -0.249474 -0.020266 -1.561759 0 -1.824936 -0.315958 0.435382 0 -3.011797 -0.845388 -0.348509 0 -2.609824 0.540627 -0.70183 0 -2.384966 1.071977 0.66127 0 -3.972653 -0.983909 0.17612 0 -2.797192 -1.646047 -1.068566 0 -2.243512 0.930716 -1.651157 0 -3.249021 1.188043 1.334316 0 -1.623047 1.860259 0.766597 0 -1.240174 -0.903923 1.156596