Gaussian 16 20-Jun-2026 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 28 28 49 49 630 (5D, 7F) def2TZVPP 78 C1[X(C14H14)] UwB97XD def2TZVPP Stability #p uwb97xd/def2TZVPP stable=opt guess=(mix,always) Int=UltraFine 168.14979999999997 0 1 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;18;19;22;7;9;11;12;13;14;20;21;23;24;25;26;27;28/rA:28nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6947,-.0275,0;-1.4427,.6409,-1.1654;-1.4427,.6409,1.1654;-1.4857,-1.1843,0;-2.304,1.2541,0;-2.3594,-.6178,-1.1612;-1.0322,1.2103,-2.0091;-2.3594,-.6178,1.1612;-1.0322,1.2103,2.0091;-3.211,.0078,0;-2.6604,2.2888,0;-2.7709,-1.1668,-2.0183;-2.7709,-1.1668,2.0183;-4.306,.0424,0;1.5204,-.0625,0;2.0334,-.9248,-1.1167;2.2001,1.3233,0;2.0334,-.9248,1.1167;3.0187,-.7465,0;1.542,-1.9034,-1.1911;2.2473,-.4548,-2.0823;3.6048,.6855,0;1.9485,1.9154,.8908;1.9485,1.9154,-.8908;1.542,-1.9034,1.1911;2.2473,-.4548,2.0823;4.2142,.8941,-.8897;4.2142,.8941,.8897; /opt/g16/c02-avx2/g16/g16 /opt/g16/c02-avx2/g16/l1.exe "/fast/scratch/foo/job_768_I-TS-cubene-tight_redo_stableSP/Gau-86828.inp" -scrdir="/fast/scratch/foo/job_768_I-TS-cubene-tight_redo_stableSP/" nproc=64 mem=480GB #p uwb97xd/def2TZVPP stable=opt guess=(mix,always) Int=UltraFine 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=44,7=202,11=2,25=1,30=1,74=-58,75=-5,116=2/1,2,3 4/13=-1/1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 8/6=1,10=90,11=11/1 9/8=-3,42=1,46=1/14 5/5=2,8=3,17=40,38=5/8(-2) 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Title Card Required 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 12 12 12 12 12 12 1 12 1 12 1 1 1 1 12 12 12 12 12 1 1 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 0 1 0 1 1 1 1 0 0 0 0 0 1 1 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 (Enter /opt/g16/c02-avx2/g16/l101.exe) 0.10000e-02 0.10000e-05 F 714 A 630 A 952 714 858.4612230398 28 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 -0.0203324978 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;4;5;6;8;10;15;16;17;18;19;22;7;9;11;12;13;14;20;21;23;24;25;26;27;28/rA:28nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6947,-.0275,0;-1.4427,.6409,-1.1654;-1.4427,.6409,1.1654;-1.4857,-1.1843,0;-2.304,1.2541,0;-2.3594,-.6178,-1.1612;-1.0322,1.2103,-2.0091;-2.3594,-.6178,1.1612;-1.0322,1.2103,2.0091;-3.211,.0078,0;-2.6604,2.2888,0;-2.7709,-1.1668,-2.0183;-2.7709,-1.1668,2.0183;-4.306,.0424,0;1.5204,-.0625,0;2.0334,-.9248,-1.1167;2.2001,1.3233,0;2.0334,-.9248,1.1167;3.0187,-.7465,0;1.542,-1.9034,-1.1911;2.2473,-.4548,-2.0823;3.6048,.6855,0;1.9485,1.9154,.8908;1.9485,1.9154,-.8908;1.542,-1.9034,1.1911;2.2473,-.4548,2.0823;4.2142,.8941,-.8897;4.2142,.8941,.8897; 0.000000 1.537686 0.000000 1.537687 2.330871 0.000000 1.401395 2.165966 2.165967 0.000000 2.057244 1.573554 1.573554 2.571989 0.000000 2.113785 1.557152 2.799637 1.559674 2.203491 0.000000 2.383808 1.097459 3.251194 3.158505 2.378162 2.412919 0.000000 2.113785 2.799636 1.557152 1.559675 2.203490 2.322411 3.892818 0.000000 2.383809 3.251195 1.097459 3.158506 2.378161 3.892818 4.018176 2.412918 0.000000 2.516568 2.210456 2.210457 2.097039 1.541420 1.570027 3.198363 1.570027 3.198363 0.000000 3.037985 2.357272 2.357272 3.666375 1.094410 3.144429 2.801873 3.144429 2.801874 2.346564 0.000000 3.111627 2.399878 3.894655 2.392804 3.186281 1.097908 2.945105 3.252717 4.989351 2.376352 4.003417 0.000000 3.111627 3.894654 2.399879 2.392804 3.186281 3.252717 4.989350 1.097908 2.945105 2.376351 4.003417 4.036652 0.000000 3.612041 3.148877 3.148877 3.075535 2.340190 2.360875 4.014757 2.360874 4.014757 1.095591 2.784720 2.809383 2.809382 0.000000 2.215359 3.260802 3.260802 3.208599 4.044666 4.087718 3.488921 4.087718 3.488922 4.731926 4.796659 4.869085 4.869086 5.827392 0.000000 3.081347 3.812749 4.443269 3.701192 4.980714 4.403765 3.841020 4.957805 4.871070 5.442497 5.797088 4.894169 5.741780 6.509335 1.501197 0.000000 3.194435 3.885067 3.885067 4.457939 4.504631 5.089713 3.807544 5.089713 3.807545 5.568732 4.955499 5.914794 5.914794 6.631055 1.543514 2.515616 0.000000 3.081347 4.443269 3.812749 3.701192 4.980714 4.957806 4.871070 4.403765 3.841021 5.442497 5.797088 5.741780 4.894170 6.509335 1.501198 2.233322 2.515616 0.000000 3.782359 4.815292 4.815292 4.525650 5.686242 5.503526 4.927052 5.503526 4.927053 6.275206 6.439374 6.145674 6.145674 7.367113 1.647046 1.499813 2.225777 1.499813 0.000000 3.152847 3.922022 4.575474 3.332122 5.116621 4.107854 4.121992 4.733605 5.153940 5.259500 6.054205 4.452818 5.426222 6.277298 2.192687 1.097583 3.501846 2.554410 2.222082 0.000000 3.629584 3.956898 5.036305 4.336304 5.288707 4.700677 3.678768 5.636352 5.501614 5.860286 5.995752 5.068796 6.519514 6.894158 2.240176 1.095034 2.738606 3.240397 2.239716 1.841166 0.000000 4.358212 5.180465 5.180465 5.423074 5.936073 6.214390 5.080755 6.214390 5.080756 6.849425 6.467094 6.939307 6.939307 7.936955 2.214579 2.511811 1.542668 2.511812 1.547361 3.517993 2.734862 0.000000 3.399189 4.165581 3.633110 4.711166 4.394776 5.402332 4.217933 5.004767 3.260732 5.572483 4.708982 6.343099 5.748339 6.589425 2.211086 3.479013 1.098836 2.850394 3.004116 4.368335 3.814010 2.247110 0.000000 3.399188 3.633109 4.165580 4.711166 4.394775 5.004766 3.260730 5.402331 4.217934 5.572483 4.708981 5.748338 6.343099 6.589424 2.211086 2.850394 1.098836 3.479013 3.004117 3.852046 2.669658 2.247111 1.781554 0.000000 3.152847 4.575474 3.922022 3.332122 5.116621 4.733605 5.153939 4.107854 4.121992 5.259500 6.054205 5.426222 4.452819 6.277298 2.192687 2.554409 3.501845 1.097583 2.222081 2.382244 3.648448 3.517993 3.852045 4.368335 0.000000 3.629584 5.036305 3.956898 4.336305 5.288707 5.636352 5.501614 4.700677 3.678769 5.860287 5.995752 6.519514 5.068797 6.894158 2.240176 3.240397 2.738606 1.095034 2.239715 3.648449 4.164680 2.734863 2.669658 3.814011 1.841167 0.000000 5.073295 5.669277 6.023958 6.131946 6.588488 6.750709 5.373887 7.050134 6.002358 7.530688 7.070876 7.369727 7.841899 8.608842 2.993896 2.848808 2.243282 3.476996 2.216414 3.880398 2.666657 1.098363 3.057238 2.485307 4.392752 3.810691 0.000000 5.073295 6.023958 5.669277 6.131946 6.588488 7.050134 6.002357 6.750709 5.373888 7.530688 7.070876 7.841898 7.369727 8.608842 2.993896 3.476996 2.243282 2.848808 2.216413 4.392752 3.810691 1.098364 2.485307 3.057239 3.880398 2.666657 1.779321 0.000000 C14H14 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 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;18;19;22;7;9;11;12;13;14;20;21;23;24;25;26;27;28/rA:28nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6947,-.0275,0;1.4427,.6409,1.1654;1.4427,.6409,-1.1654;1.4857,-1.1843,0;2.304,1.2541,0;2.3594,-.6178,1.1612;1.0322,1.2103,2.0091;2.3594,-.6178,-1.1612;1.0322,1.2103,-2.0091;3.211,.0078,0;2.6604,2.2888,0;2.7709,-1.1668,2.0183;2.7709,-1.1668,-2.0183;4.306,.0424,0;-1.5204,-.0625,0;-2.0334,-.9248,1.1167;-2.2001,1.3233,0;-2.0334,-.9248,-1.1167;-3.0187,-.7465,0;-1.542,-1.9034,1.1911;-2.2473,-.4548,2.0823;-3.6048,.6855,0;-1.9485,1.9154,-.8908;-1.9485,1.9154,.8908;-1.542,-1.9034,-1.1911;-2.2473,-.4548,-2.0823;-4.2142,.8941,.8897;-4.2142,.8941,-.8897; 1.9268318 0.4673485 0.4629687 -10.31494 -10.30900 -10.30424 -10.30252 -10.30250 -10.29839 -10.29774 -10.29773 -10.29613 -10.29532 -10.29501 -10.29282 -10.29281 -10.25980 -1.07591 -1.05007 -0.85278 -0.84583 -0.82532 -0.82262 -0.79008 -0.75105 -0.65964 -0.65801 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0.75926 0.76957 0.80177 0.80250 0.82933 0.83480 0.84154 0.84508 0.86556 0.87526 0.88350 0.89079 0.89496 0.90784 0.92350 0.92947 0.93834 0.94971 0.97247 0.97959 0.99616 0.99964 1.00668 1.01060 1.01175 1.01821 1.01988 1.02693 1.04285 1.04799 1.05624 1.06156 1.08034 1.08306 1.08520 1.09020 1.09459 1.11865 1.12501 1.13781 1.14348 1.14774 1.15380 1.15440 1.16712 1.17357 1.17685 1.18600 1.18706 1.19368 1.20998 1.22344 1.22535 1.22910 1.23176 1.24377 1.25048 1.26206 1.26526 1.27483 1.28229 1.28363 1.28785 1.30095 1.30204 1.30910 1.31335 1.32219 1.33112 1.34032 1.34145 1.35137 1.36493 1.37713 1.39259 1.39337 1.40621 1.40918 1.42052 1.42155 1.42319 1.42745 1.44989 1.46587 1.46972 1.47282 1.47896 1.49178 1.51197 1.51204 1.52746 1.54551 1.55435 1.56713 1.57611 1.58120 1.59109 1.61444 1.61802 1.62827 1.63340 1.63491 1.65149 1.66737 1.67554 1.68747 1.69669 1.69776 1.70722 1.70777 1.72711 1.73493 1.75257 1.75676 1.77232 1.77432 1.77778 1.79114 1.80099 1.80705 1.83866 1.84703 1.86621 1.88963 1.90028 1.90391 1.90537 1.92738 1.93943 1.95207 1.96562 1.99770 2.05173 2.05187 2.07350 2.11578 2.13372 2.13805 2.14186 2.18087 2.19733 2.21655 2.22625 2.24744 2.24975 2.25596 2.26233 2.28262 2.31483 2.34804 2.37299 2.38298 2.39371 2.42423 2.42786 2.43351 2.46697 2.47625 2.47749 2.49580 2.49751 2.51335 2.51370 2.51791 2.53049 2.55714 2.56295 2.58070 2.63560 2.63900 2.64976 2.65383 2.65568 2.66096 2.66193 2.67340 2.67809 2.69394 2.70203 2.72829 2.73206 2.74013 2.74046 2.76574 2.79389 2.80726 2.82254 2.82598 2.83618 2.83833 2.84621 2.85796 2.86793 2.88181 2.89533 2.89995 2.90853 2.92613 2.93086 2.94142 2.94688 2.95827 2.96083 2.97669 2.98879 2.99538 2.99856 3.01380 3.04574 3.05878 3.07197 3.07938 3.08575 3.09481 3.10112 3.10393 3.11259 3.12396 3.13475 3.16120 3.16451 3.17113 3.17188 3.17592 3.19719 3.20048 3.20883 3.21921 3.22479 3.22557 3.24431 3.24926 3.26343 3.28153 3.28953 3.29480 3.29540 3.30642 3.31558 3.32840 3.33377 3.33662 3.34538 3.35105 3.35141 3.36352 3.36596 3.37890 3.38701 3.39141 3.42108 3.42524 3.42996 3.44332 3.44649 3.45355 3.45657 3.46825 3.47063 3.48417 3.49216 3.49574 3.50186 3.50200 3.52778 3.54615 3.54820 3.57078 3.57213 3.58587 3.59064 3.61190 3.62329 3.62648 3.62873 3.64760 3.64803 3.66330 3.66611 3.68015 3.68620 3.68925 3.69667 3.70041 3.70455 3.71118 3.71995 3.72366 3.73744 3.73795 3.74955 3.75095 3.77066 3.77798 3.78547 3.78845 3.80122 3.80637 3.80873 3.82939 3.84133 3.85605 3.86621 3.87486 3.88495 3.89359 3.89872 3.90293 3.90669 3.91136 3.91598 3.92284 3.93601 3.93976 3.94387 3.97015 3.97046 3.98935 3.98945 4.01616 4.01980 4.02924 4.03703 4.04571 4.05045 4.05247 4.06854 4.08263 4.10801 4.11120 4.11811 4.12218 4.13080 4.14486 4.14498 4.15258 4.16302 4.17591 4.18628 4.18966 4.19052 4.20218 4.20477 4.21460 4.22272 4.23155 4.23700 4.24493 4.25129 4.25663 4.27309 4.28194 4.28196 4.29896 4.31169 4.31366 4.33167 4.34103 4.35073 4.36088 4.37120 4.39444 4.39613 4.40920 4.41689 4.41874 4.42734 4.43446 4.44366 4.47864 4.50262 4.50479 4.51392 4.52086 4.52325 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1.72711 1.73493 1.75257 1.75676 1.77232 1.77432 1.77778 1.79114 1.80099 1.80705 1.83866 1.84703 1.86621 1.88963 1.90028 1.90391 1.90537 1.92738 1.93943 1.95207 1.96562 1.99770 2.05173 2.05187 2.07350 2.11578 2.13372 2.13805 2.14186 2.18087 2.19733 2.21655 2.22625 2.24744 2.24975 2.25596 2.26233 2.28262 2.31483 2.34804 2.37299 2.38298 2.39371 2.42423 2.42786 2.43351 2.46697 2.47625 2.47749 2.49580 2.49751 2.51335 2.51370 2.51791 2.53049 2.55714 2.56295 2.58070 2.63560 2.63900 2.64976 2.65383 2.65568 2.66096 2.66193 2.67340 2.67809 2.69394 2.70203 2.72829 2.73206 2.74013 2.74046 2.76574 2.79389 2.80726 2.82254 2.82598 2.83618 2.83833 2.84621 2.85796 2.86793 2.88181 2.89533 2.89995 2.90853 2.92613 2.93086 2.94142 2.94688 2.95827 2.96083 2.97669 2.98879 2.99538 2.99856 3.01380 3.04574 3.05878 3.07197 3.07938 3.08575 3.09481 3.10112 3.10393 3.11259 3.12396 3.13475 3.16120 3.16451 3.17113 3.17188 3.17592 3.19719 3.20048 3.20883 3.21921 3.22479 3.22557 3.24431 3.24926 3.26343 3.28153 3.28953 3.29480 3.29540 3.30642 3.31558 3.32840 3.33377 3.33662 3.34538 3.35105 3.35141 3.36352 3.36596 3.37890 3.38701 3.39141 3.42108 3.42524 3.42996 3.44332 3.44649 3.45355 3.45657 3.46825 3.47063 3.48417 3.49216 3.49574 3.50186 3.50200 3.52778 3.54615 3.54820 3.57078 3.57213 3.58587 3.59064 3.61190 3.62329 3.62648 3.62873 3.64760 3.64803 3.66330 3.66611 3.68015 3.68620 3.68925 3.69667 3.70041 3.70455 3.71118 3.71995 3.72366 3.73744 3.73795 3.74955 3.75095 3.77066 3.77798 3.78547 3.78845 3.80122 3.80637 3.80873 3.82939 3.84133 3.85605 3.86621 3.87486 3.88495 3.89359 3.89872 3.90293 3.90669 3.91136 3.91598 3.92284 3.93601 3.93976 3.94387 3.97015 3.97046 3.98935 3.98945 4.01616 4.01980 4.02924 4.03703 4.04571 4.05045 4.05247 4.06854 4.08263 4.10801 4.11120 4.11811 4.12218 4.13080 4.14486 4.14498 4.15258 4.16302 4.17591 4.18628 4.18966 4.19052 4.20218 4.20477 4.21460 4.22272 4.23155 4.23700 4.24493 4.25129 4.25663 4.27309 4.28194 4.28196 4.29896 4.31169 4.31366 4.33167 4.34103 4.35073 4.36088 4.37120 4.39444 4.39613 4.40920 4.41689 4.41874 4.42734 4.43446 4.44366 4.47864 4.50262 4.50479 4.51392 4.52086 4.52325 4.53235 4.58231 4.58763 4.59282 4.61016 4.61323 4.61920 4.62674 4.63948 4.67273 4.68277 4.71724 4.73134 4.74193 4.74810 4.77116 4.78112 4.78121 4.79418 4.79729 4.82739 4.85256 4.86626 4.87933 4.88000 4.92244 4.92723 4.93281 4.94058 4.95840 4.96496 4.97197 4.99779 5.02359 5.03131 5.03580 5.05435 5.07409 5.07700 5.08912 5.09432 5.09944 5.11329 5.11685 5.12382 5.12495 5.13791 5.15254 5.15293 5.18099 5.18339 5.19614 5.19914 5.21988 5.23197 5.23346 5.28724 5.29293 5.32152 5.35056 5.38359 5.38385 5.39623 5.41525 5.41900 5.42831 5.45709 5.45794 5.48844 5.50095 5.51728 5.52906 5.55398 5.55706 5.57674 5.59337 5.60891 5.62740 5.63924 5.66284 5.67254 5.70319 5.70867 5.72233 5.72548 5.79176 5.80474 5.85519 5.88476 5.89395 5.90051 5.91692 5.97365 5.97381 6.36114 22.58948 22.83138 22.95336 23.01551 23.15268 23.24680 23.48177 23.58179 23.60260 23.61275 23.64586 23.67972 23.75206 24.21083 1-A. -0.0411 2.6689 -0.0000 2.6692 -81.0227 -85.5891 -78.8016 -0.8199 0.0000 -0.0000 0.7818 -3.7846 3.0028 -0.8199 0.0000 -0.0000 25.6516 15.0565 -0.0000 1.7984 19.5984 -0.0000 -6.5576 1.6532 -0.0000 -0.0000 -2734.5599 -512.1792 -451.3548 -59.5626 -0.0001 15.8694 0.0000 -0.0000 -0.0000 -562.7589 -515.7006 -155.3882 0.0000 -0.0000 -9.3410 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= 709 709 709 709 709 MxSgAt= 28 MxSgA2= 28. 1 open 1 0 1 -541.294241796151 -541.380279708167 -0.086037912017 -541.477917317994 -0.097637609827 -541.488042428319 -0.010125110325 -541.491234483346 -0.003192055027 -541.493543782228 -0.002309298883 -541.494789788427 -0.001246006198 -541.495648157074 -0.000858368647 -541.496238692869 -0.000590535795 -541.496669045356 -0.000430352487 -541.496949143028 -0.000280097672 -541.497483108437 -0.000533965409 -541.497619376385 -0.000136267948 -541.497683349184 -0.000063972799 -541.497730553354 -0.000047204170 -541.497778998977 -0.000048445622 -541.497784904885 -0.000005905908 -541.497805582354 -0.000020677469 -541.497803662951 0.000001919403 -541.497811815669 -0.000008152717 -541.497636123971 0.000175691698 -541.497624728241 0.000011395730 -541.497714061235 -0.000089332994 -541.498044239057 -0.000330177822 -541.498055362778 -0.000011123721 -541.498060189206 -0.000004826428 -541.498067291801 -0.000007102595 -541.498075860994 -0.000008569193 -541.498102132758 -0.000026271763 -541.498115058372 -0.000012925614 -541.498125176075 -0.000010117703 -541.498129738604 -0.000004562529 -541.498131843907 -0.000002105303 -541.498132109809 -0.000000265902 -541.498132131713 -0.000000021904 -541.498132133330 -0.000000001617 -541.498132133604 -0.000000000274 -541.498132133656 -0.000000000052 -541.498132133662 -0.000000000006 -541.498132133659 0.000000000002 -541.498132134 40 -0.0000 5.384451593781e+02 -2.972301705856e+03 1.033917523803e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 64424509440 LenX= 64423437322 LenY= 64422926812 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. -0.0000 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 C C C C C C H C H C H H H H C C C C C H H C H H H H H H 13 13 13 13 13 13 1 13 1 13 1 1 1 1 13 13 13 13 13 1 1 13 1 1 1 1 1 1 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00008 -0.00008 -0.00008 0.00004 0.00006 0.00007 0.00002 0.00007 0.00002 -0.00007 -0.00004 -0.00002 -0.00002 0.00002 -0.00005 0.00002 0.00001 0.00002 -0.00004 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00003 -0.00003 -0.00003 0.00001 0.00002 0.00003 0.00001 0.00003 0.00001 -0.00003 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 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0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 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 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.7312 0.6822 2.0E-4 9.0E-4 -0.0012 1.0 -0.6822 0.7312 0.0015 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 1 C 13 0.8593 0.4738 0.1926 -0.3233 0.7951 -0.5132 -0.3962 0.3787 0.8364 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 2 C 13 0.8594 0.474 -0.1918 -0.3237 0.7947 0.5135 0.3958 -0.3792 0.8364 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 3 C 13 -0.4955 0.8686 0.0018 9.0E-4 -0.0016 1.0 0.8686 0.4955 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 4 C 13 0.6804 0.7328 -1.0E-4 0.7328 -0.6804 -0.0054 0.004 -0.0036 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 5 C 13 0.2987 -0.3853 0.8731 -0.5676 0.6637 0.4871 0.7672 0.6411 0.0204 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 6 C 13 -0.3692 0.4702 0.8016 0.8628 0.494 0.1076 -0.3454 0.7314 -0.5881 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 7 H 1 -0.2979 0.3862 0.873 -0.5676 0.6636 -0.4873 0.7675 0.6407 -0.0215 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 8 C 13 0.3691 -0.4704 0.8016 0.8624 0.495 -0.1066 -0.3466 0.7306 0.5883 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 9 H 1 0.001 -0.0062 1.0 -0.132 0.9912 0.0063 0.9912 0.132 -2.0E-4 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 10 C 13 0.9292 -0.3697 -0.0023 0.0021 -0.001 1.0 0.3697 0.9292 1.0E-4 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 11 H 1 -0.3978 0.7451 0.5354 0.8269 0.544 -0.1426 0.3974 -0.386 0.8325 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 12 H 1 -0.3988 0.7442 -0.5357 0.8265 0.5448 0.1415 -0.3972 0.3863 0.8324 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 13 H 1 1.0 0.0041 -3.0E-4 4.0E-4 -0.0118 0.9999 -0.0041 0.9999 0.0118 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 14 H 1 0.0018 -0.0034 1.0 -0.314 0.9494 0.0037 0.9494 0.314 -6.0E-4 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 15 C 13 -0.3595 0.7738 -0.5216 -0.2395 0.4637 0.853 0.9019 0.4316 0.0186 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 16 C 13 0.7065 0.7077 3.0E-4 -1.0E-4 -4.0E-4 1.0 0.7077 -0.7065 -2.0E-4 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 17 C 13 -0.3568 0.7686 0.5309 0.2454 -0.4712 0.8472 0.9014 0.4326 -0.0205 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 18 C 13 0.6579 0.7531 -7.0E-4 0.0014 -3.0E-4 1.0 0.7531 -0.6579 -0.0013 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 19 C 13 0.3279 0.0466 0.9436 0.8582 0.4029 -0.3181 -0.395 0.914 0.0921 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 20 H 1 -0.5333 0.6064 -0.5898 0.7784 0.6248 -0.0614 -0.3312 0.4918 0.8052 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 21 H 1 0.5641 0.8257 7.0E-4 0.8256 -0.5639 -0.0187 0.0151 -0.0111 0.9998 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 22 C 13 0.6327 0.563 0.5318 0.7688 -0.5392 -0.3438 -0.0932 -0.6263 0.774 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 23 H 1 0.6329 0.5628 -0.5317 0.7686 -0.5398 0.3434 0.0938 0.626 0.7742 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 24 H 1 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4.40920 4.41689 4.41874 4.42734 4.43446 4.44366 4.47864 4.50262 4.50479 4.51392 4.52086 4.52325 4.53235 4.58231 4.58763 4.59282 4.61016 4.61323 4.61920 4.62674 4.63948 4.67273 4.68277 4.71724 4.73134 4.74193 4.74810 4.77116 4.78112 4.78121 4.79418 4.79729 4.82739 4.85256 4.86626 4.87933 4.88000 4.92244 4.92723 4.93281 4.94058 4.95840 4.96496 4.97197 4.99779 5.02359 5.03131 5.03580 5.05435 5.07409 5.07700 5.08912 5.09432 5.09944 5.11329 5.11685 5.12382 5.12495 5.13791 5.15254 5.15293 5.18099 5.18339 5.19614 5.19914 5.21988 5.23197 5.23346 5.28724 5.29293 5.32152 5.35056 5.38359 5.38385 5.39623 5.41525 5.41900 5.42831 5.45709 5.45794 5.48844 5.50095 5.51728 5.52906 5.55398 5.55706 5.57674 5.59337 5.60891 5.62740 5.63924 5.66284 5.67254 5.70319 5.70867 5.72233 5.72548 5.79176 5.80474 5.85519 5.88476 5.89395 5.90051 5.91692 5.97365 5.97381 6.36114 22.58948 22.83138 22.95336 23.01551 23.15268 23.24680 23.48177 23.58179 23.60260 23.61275 23.64586 23.67972 23.75206 24.21083 1-A. -0.0411 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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)|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)|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) GINC-MOLSCI-D140-105 FOO 20-Jun-2026 0 Title Card Required 0 1 Version=ES64L-G16RevC.02 State=1-A HF=-541.4981321 S2=0. S2-1=0. S2A=0. RMSD=8.115e-09 Dipole=0.0161546,1.0500176,0.0000008 Quadrupole=0.5812181,-2.8137582,2.2325401,0.6095951,0.,0.0000013 PG=C01 [X(C14H14)] 0 -0.694681 -0.027488 0. 0 -1.442663 0.640916 -1.165435 0 -1.442663 0.640915 1.165436 0 -1.485728 -1.184274 -0.000001 0 -2.303972 1.254087 0.000001 0 -2.359385 -0.617784 -1.161206 0 -1.03224 1.210319 -2.009087 0 -2.359385 -0.617785 1.161205 0 -1.032241 1.210317 2.009089 0 -3.211002 0.007784 0. 0 -2.660388 2.288834 0.000001 0 -2.77086 -1.166813 -2.018327 0 -2.770861 -1.166815 2.018325 0 -4.306046 0.042398 0. 0 1.520401 -0.062536 0. 0 2.033441 -0.924772 -1.116661 0 2.200128 1.323251 0.000001 0 2.033441 -0.924773 1.116661 0 3.018702 -0.746536 0. 0 1.542007 -1.903361 -1.191123 0 2.247276 -0.454837 -2.08234 0 3.60481 0.685527 0. 0 1.948469 1.915386 0.890778 0 1.948468 1.915387 -0.890776 0 1.542007 -1.903362 1.191121 0 2.247276 -0.454839 2.08234 0 4.21424 0.894099 -0.88966 0 4.21424 0.894098 0.889661