Gaussian 16 20-Jun-2026 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 26 26 38 38 534 (5D, 7F) def2TZVPP 72 C1[X(C10H16)] UwB97XD def2TZVPP Stability #p uwb97xd/def2TZVPP stable=opt guess=(mix,always) Int=UltraFine 120.107 0 1 AuxInfo=1/0/N:1;2;3;10;11;12;13;14;17;20;4;5;6;7;8;9;15;16;18;19;21;22;23;24;25;26/rA:26nC0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.881,-.0749,.5474;-2.6237,-.0546,-.7485;-3.683,-.0392,.2694;-1.7827,-1.0125,1.0936;-2.5059,-.9638,-1.3495;-2.4839,.8532,-1.3466;-1.7614,.8449,1.1232;-4.1906,-.9644,.5467;-4.1671,.9002,.5426;.0894,-.0457,.0708;.4741,1.3076,-.529;.9638,-.1057,1.3277;.5928,-1.0956,-.769;2.0303,1.2378,-.3211;.1963,1.4013,-1.5888;.0261,2.1548,.0197;2.2613,-.0585,.5125;.8399,-1.0343,1.9057;.8242,.7573,1.9979;2.0448,-1.311,-.3767;.2684,-1.1944,-1.8104;2.5742,1.2091,-1.2778;2.3961,2.1143,.235;3.2078,-.0535,1.0745;2.2479,-2.2358,.197;2.6978,-1.3378,-1.2645; /opt/g16/c02-avx2/g16/g16 /opt/g16/c02-avx2/g16/l1.exe "/fast/scratch/foo/job_726_B-TS-cyclopropane-ABO-fo_tight_redo_stableSP/Gau-40311.inp" -scrdir="/fast/scratch/foo/job_726_B-TS-cyclopropane-ABO-fo_tight_redo_stableSP/" nproc=64 mem=480GB #p uwb97xd/def2TZVPP stable=opt guess=(mix,always) Int=UltraFine 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=44,7=202,11=2,25=1,30=1,74=-58,75=-5,116=2/1,2,3 4/13=-1/1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 8/6=1,10=90,11=11/1 9/8=-3,42=1,46=1/14 5/5=2,8=3,17=40,38=5/8(-2) 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Title Card Required 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 12 12 12 1 1 1 1 1 1 12 12 12 12 12 1 1 12 1 1 12 1 1 1 1 1 1 12.0000000 12.0000000 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 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 1 1 1 1 1 0 0 0 0 0 1 1 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 (Enter /opt/g16/c02-avx2/g16/l101.exe) 0.10000e-02 0.10000e-05 F 600 A 534 A 782 600 544.2612667803 26 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 -0.0195868825 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 0 120.107 AuxInfo=1/0/N:1;2;3;10;11;12;13;14;17;20;4;5;6;7;8;9;15;16;18;19;21;22;23;24;25;26/rA:26nC0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.881,-.0749,.5474;-2.6237,-.0546,-.7485;-3.683,-.0392,.2694;-1.7827,-1.0125,1.0936;-2.5059,-.9638,-1.3495;-2.4839,.8532,-1.3466;-1.7614,.8449,1.1232;-4.1906,-.9644,.5467;-4.1671,.9001,.5426;.0894,-.0457,.0708;.4741,1.3076,-.529;.9638,-.1057,1.3277;.5928,-1.0956,-.769;2.0303,1.2378,-.3211;.1963,1.4013,-1.5888;.026,2.1548,.0197;2.2613,-.0585,.5125;.8399,-1.0343,1.9057;.8242,.7573,1.9979;2.0448,-1.311,-.3767;.2684,-1.1944,-1.8104;2.5742,1.2091,-1.2778;2.3961,2.1143,.235;3.2078,-.0535,1.0745;2.248,-2.2358,.197;2.6978,-1.3378,-1.2645; 0.000000 1.493710 0.000000 1.823592 1.469151 0.000000 1.089542 2.240092 2.288615 0.000000 2.186103 1.096262 2.204822 2.548408 0.000000 2.193599 1.096028 2.201214 3.150684 1.817089 0.000000 1.091674 2.248444 2.280983 1.857715 3.152749 2.573262 0.000000 2.474965 2.227265 1.091196 2.469742 2.536534 3.130666 3.083336 0.000000 2.485281 2.227196 1.091486 3.105996 3.132683 2.530615 2.475353 1.864743 0.000000 2.027454 2.834069 3.777580 2.342070 3.097748 3.072278 2.307796 4.403297 4.385722 0.000000 2.935355 3.391094 4.442073 3.620533 3.835723 3.102347 2.817969 5.298907 4.780607 1.529417 0.000000 2.950079 4.145252 4.766222 2.901744 4.465790 4.467456 2.893452 5.283501 5.287145 1.532338 2.384260 0.000000 2.982357 3.380761 4.525056 3.019723 3.155382 3.687456 3.589940 4.962774 5.325335 1.435596 2.418043 2.348159 0.000000 4.216205 4.848998 5.883987 4.648030 5.146138 4.645237 4.076456 6.656081 6.266397 2.359732 1.571666 2.379327 2.777068 0.000000 3.325327 3.282956 4.536126 4.115563 3.598994 2.746372 3.390717 5.422367 4.881872 2.204462 1.099640 3.371434 2.657779 2.235572 0.000000 2.981100 3.534461 4.316561 3.802159 4.243975 3.140200 2.475586 5.271401 4.407913 2.202006 1.104329 2.774929 3.392379 2.230281 1.784405 0.000000 4.142545 5.045108 5.949288 4.195435 5.197462 5.177309 4.167873 6.515332 6.499537 2.216426 2.478924 1.533126 2.345614 1.558369 3.287986 3.183991 0.000000 3.188885 4.472225 4.911626 2.745522 4.668669 5.018732 3.303069 5.211325 5.538037 2.215271 3.397933 1.100746 2.686809 3.396790 4.307918 3.793364 2.216703 0.000000 3.180323 4.482066 4.892451 3.278020 5.025618 4.705077 2.730898 5.497101 5.201005 2.213190 2.609665 1.101520 3.338002 2.657674 3.697745 2.550114 2.222003 1.794016 0.000000 4.218352 4.848886 5.902767 4.111024 4.666533 5.112150 4.624374 6.312976 6.657480 2.371731 3.057404 2.350881 1.519468 2.549520 3.499028 4.030467 1.551290 2.595754 3.377382 0.000000 3.381159 3.284897 4.612248 3.559864 2.821750 3.461599 4.109011 5.048884 5.440254 2.211411 2.818520 3.393611 1.095198 3.352351 2.606112 3.824245 3.264639 3.763193 4.315159 2.285789 0.000000 4.982873 5.375373 6.565359 5.435166 5.525766 5.071077 4.969369 7.335918 6.989539 3.093141 2.231815 3.333322 3.081624 1.100902 2.405855 3.011801 2.215795 4.263256 3.741239 2.728231 3.372985 0.000000 4.814960 5.556000 6.449301 5.289210 6.001268 5.282649 4.436762 7.277386 6.681590 3.164385 2.220070 2.858982 3.816182 1.100530 2.945173 2.380152 2.194510 3.889244 2.723949 3.497195 4.433744 1.771962 0.000000 5.116067 6.109724 6.937609 5.081762 6.273049 6.251314 5.049929 7.472907 7.455217 3.275928 3.449184 2.258805 3.364926 2.236393 4.275383 4.014025 1.100750 2.694355 2.681692 2.244986 4.273680 2.743915 2.462248 0.000000 4.673435 5.420735 6.325045 4.306525 5.158435 5.857921 5.140354 6.572205 7.148858 3.077660 4.028598 2.732230 2.230008 3.518824 4.541735 4.924018 2.200157 2.519136 3.772159 1.107094 3.005488 3.761521 4.352795 2.540468 0.000000 5.083647 5.498226 6.689764 5.073521 5.217813 5.626456 5.509011 7.132303 7.443109 3.202549 3.533278 3.353308 2.176050 2.823045 3.723626 4.581015 2.232724 3.687045 4.306185 1.102392 2.494085 2.549937 3.775803 2.716782 1.773378 0.000000 C10H16 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 0 120.107 AuxInfo=1/0/N:1;2;3;10;11;12;13;14;17;20;4;5;6;7;8;9;15;16;18;19;21;22;23;24;25;26/rA:26nC0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.881,-.0749,.5474;-2.6237,-.0546,-.7485;-3.683,-.0392,.2694;-1.7827,-1.0125,1.0936;-2.5059,-.9638,-1.3495;-2.4839,.8532,-1.3466;-1.7614,.8449,1.1232;-4.1906,-.9644,.5467;-4.1671,.9001,.5426;.0894,-.0457,.0708;.4741,1.3076,-.529;.9638,-.1057,1.3277;.5928,-1.0956,-.769;2.0303,1.2378,-.3211;.1963,1.4013,-1.5888;.026,2.1548,.0197;2.2613,-.0585,.5125;.8399,-1.0343,1.9057;.8242,.7573,1.9979;2.0448,-1.311,-.3767;.2684,-1.1944,-1.8104;2.5742,1.2091,-1.2778;2.3961,2.1143,.235;3.2078,-.0535,1.0745;2.248,-2.2358,.197;2.6978,-1.3378,-1.2645; 2.8760331 0.8002186 0.7659294 -10.30459 -10.29117 -10.28971 -10.28895 -10.28590 -10.28193 -10.27958 -10.27919 -10.27132 -10.26204 -0.97804 -0.93034 -0.83092 -0.80783 -0.78265 -0.71491 -0.68941 -0.68289 -0.63638 -0.59465 -0.58071 -0.56379 -0.55954 -0.53143 -0.52099 -0.48006 -0.46995 -0.44670 -0.44280 -0.44095 -0.43456 -0.41812 -0.40904 -0.40462 -0.39915 -0.38149 -0.35896 -0.22353 0.02566 0.10513 0.12268 0.13073 0.13804 0.15088 0.15566 0.15804 0.16570 0.17393 0.17917 0.19531 0.19798 0.20296 0.21218 0.21695 0.22636 0.23356 0.24624 0.25020 0.25428 0.25840 0.27174 0.27674 0.27871 0.29028 0.30053 0.30378 0.31301 0.31552 0.32612 0.34002 0.34268 0.35463 0.36304 0.37454 0.38762 0.40219 0.40697 0.42928 0.43703 0.44432 0.44658 0.45210 0.46603 0.47308 0.47518 0.48144 0.49000 0.49711 0.50041 0.50954 0.51370 0.51494 0.51844 0.52339 0.52686 0.53095 0.53740 0.54487 0.55227 0.55524 0.55747 0.56310 0.56560 0.56935 0.57744 0.59016 0.60131 0.61754 0.62345 0.63252 0.64298 0.65612 0.66317 0.67868 0.70849 0.73590 0.74760 0.75305 0.77293 0.78239 0.80568 0.81726 0.82606 0.83997 0.84994 0.85676 0.87680 0.89799 0.91620 0.93474 0.94165 0.94626 0.95259 0.95768 0.96650 0.98524 0.98998 0.99864 1.01107 1.01867 1.02384 1.03328 1.05600 1.07188 1.07752 1.07927 1.08453 1.08975 1.10103 1.11565 1.12453 1.13117 1.14052 1.14859 1.15632 1.16613 1.17035 1.17882 1.18885 1.20079 1.22380 1.23204 1.23750 1.24395 1.24661 1.25619 1.26322 1.27853 1.28335 1.29166 1.31180 1.31551 1.31977 1.34446 1.35749 1.36416 1.36935 1.37901 1.38783 1.39334 1.40150 1.41034 1.43270 1.43851 1.44681 1.45712 1.46650 1.47799 1.48204 1.48691 1.49712 1.50645 1.52224 1.52605 1.53175 1.54505 1.54787 1.55438 1.56350 1.57518 1.58273 1.59397 1.59647 1.61165 1.62599 1.63704 1.64581 1.65985 1.66788 1.68200 1.69583 1.70888 1.71131 1.71460 1.75487 1.75845 1.76811 1.77769 1.81177 1.82181 1.82542 1.84263 1.85024 1.87312 1.89315 1.91028 1.94009 1.96004 1.98395 1.99929 2.02849 2.06157 2.07242 2.10936 2.12160 2.15642 2.16232 2.20877 2.22742 2.24730 2.27042 2.28058 2.30136 2.35892 2.39433 2.42100 2.43546 2.43964 2.44560 2.47625 2.51078 2.53846 2.54167 2.54782 2.56565 2.57208 2.58504 2.60012 2.62314 2.63320 2.64214 2.67171 2.68444 2.69177 2.69700 2.70438 2.71333 2.73670 2.75236 2.75846 2.78563 2.78854 2.79689 2.82130 2.84152 2.84974 2.86263 2.87890 2.88592 2.89663 2.90357 2.91180 2.92712 2.94576 2.95616 2.96866 2.97299 2.98724 3.00308 3.00850 3.01317 3.03702 3.03947 3.06006 3.07648 3.08201 3.09287 3.10730 3.12069 3.12255 3.13864 3.14329 3.15795 3.17407 3.17935 3.18422 3.20135 3.21479 3.22200 3.23955 3.24704 3.25111 3.25963 3.26670 3.27917 3.28533 3.29058 3.30002 3.32580 3.33574 3.34182 3.34952 3.36563 3.36925 3.37449 3.38826 3.39817 3.41182 3.41524 3.42376 3.43842 3.44721 3.45522 3.46508 3.47415 3.48694 3.50775 3.51393 3.52148 3.52565 3.53353 3.54857 3.56308 3.57360 3.58423 3.59005 3.61947 3.63190 3.63807 3.65072 3.67040 3.67221 3.68850 3.69593 3.70457 3.72145 3.72762 3.72818 3.74472 3.75624 3.76110 3.77823 3.78365 3.78905 3.80151 3.81104 3.81866 3.82640 3.85024 3.85616 3.86889 3.87467 3.88552 3.91164 3.92028 3.93295 3.93591 3.94687 3.96338 3.97040 3.97644 3.98009 3.99595 4.00196 4.01533 4.02054 4.02906 4.04000 4.04842 4.04975 4.06388 4.07965 4.09039 4.09653 4.10824 4.12076 4.12243 4.13714 4.14982 4.17128 4.18351 4.19158 4.20605 4.21905 4.22310 4.23320 4.23795 4.24401 4.25518 4.26088 4.26776 4.27162 4.28058 4.30264 4.30699 4.31404 4.32737 4.33227 4.34842 4.35721 4.37356 4.38858 4.39416 4.41401 4.42315 4.42832 4.44264 4.44773 4.47294 4.47994 4.50490 4.51684 4.51882 4.53470 4.55043 4.56246 4.58344 4.58570 4.59570 4.60659 4.61742 4.64363 4.65669 4.67698 4.67801 4.68783 4.69875 4.71306 4.72858 4.73485 4.75875 4.77248 4.78757 4.79871 4.81317 4.83482 4.84103 4.85190 4.86050 4.89507 4.91835 4.93500 4.94125 4.97117 4.97628 4.98938 4.99489 5.01616 5.02703 5.03670 5.05270 5.05970 5.06201 5.08289 5.08963 5.09784 5.14336 5.15937 5.16127 5.16767 5.19739 5.20842 5.21602 5.23743 5.24711 5.25790 5.27037 5.27603 5.29332 5.31045 5.33384 5.34579 5.37976 5.40957 5.42661 5.44968 5.47302 5.49451 5.50522 5.52366 5.53866 5.55142 5.56696 5.58120 5.58853 5.61317 5.61719 5.62721 5.63249 5.64178 5.68188 5.70644 5.71586 5.72707 5.74587 5.76750 5.78064 5.80756 5.85358 5.91501 5.92763 5.94048 5.94259 6.10547 22.91167 23.10397 23.38593 23.42617 23.44294 23.49290 23.59103 23.59994 23.65113 23.83180 -10.30612 -10.29068 -10.28586 -10.28325 -10.28304 -10.28217 -10.27881 -10.27878 -10.27147 -10.27128 -0.97771 -0.92324 -0.83456 -0.80765 -0.78544 -0.71032 -0.68901 -0.68121 -0.63696 -0.60080 -0.57846 -0.56096 -0.55245 -0.53642 -0.51722 -0.48184 -0.46757 -0.44828 -0.44230 -0.43817 -0.43484 -0.41837 -0.41195 -0.40716 -0.40125 -0.38093 -0.33344 -0.25386 0.02501 0.10599 0.12342 0.13060 0.13758 0.15100 0.15558 0.16018 0.16474 0.17488 0.18221 0.19589 0.20282 0.20567 0.21135 0.21714 0.22656 0.23491 0.24661 0.25081 0.25517 0.26075 0.27221 0.27605 0.27981 0.29098 0.30079 0.30444 0.31299 0.31626 0.32450 0.34140 0.34291 0.35453 0.37198 0.37467 0.38644 0.39959 0.40708 0.42890 0.43611 0.44470 0.44757 0.45249 0.46673 0.47360 0.47528 0.48227 0.49029 0.49805 0.49926 0.51054 0.51429 0.51552 0.52144 0.52321 0.52734 0.53111 0.53593 0.54495 0.55144 0.55527 0.55779 0.56294 0.56808 0.56927 0.57765 0.59084 0.60270 0.62002 0.62427 0.63192 0.64406 0.65661 0.66447 0.67823 0.70910 0.73793 0.74942 0.75347 0.77284 0.78279 0.80492 0.81790 0.82603 0.84058 0.84968 0.85665 0.87709 0.89876 0.91525 0.93420 0.94324 0.94554 0.95207 0.95770 0.96621 0.98382 0.98785 1.00206 1.01139 1.01841 1.02372 1.03321 1.05690 1.07212 1.07759 1.07833 1.08458 1.09101 1.10183 1.11600 1.12429 1.13162 1.14263 1.14807 1.15653 1.16528 1.17012 1.17871 1.18910 1.20033 1.22273 1.23308 1.23742 1.24490 1.24644 1.25645 1.26658 1.28047 1.28345 1.29119 1.30952 1.31497 1.32142 1.34425 1.35810 1.36325 1.36883 1.37836 1.38823 1.39350 1.40072 1.41066 1.43369 1.43804 1.44797 1.45708 1.46683 1.47670 1.48298 1.48702 1.49674 1.50537 1.52308 1.52566 1.53248 1.54626 1.54807 1.55471 1.56408 1.57564 1.58324 1.59243 1.59703 1.61451 1.62483 1.63837 1.64883 1.66172 1.66912 1.68275 1.69631 1.71150 1.71304 1.71533 1.75433 1.75824 1.76992 1.77816 1.81137 1.81969 1.82681 1.84134 1.84963 1.87394 1.89343 1.90999 1.93704 1.95769 1.97937 2.00005 2.02404 2.06309 2.07411 2.10618 2.12010 2.15461 2.16233 2.20933 2.22996 2.24838 2.27017 2.28098 2.30233 2.36092 2.39481 2.41798 2.43521 2.44219 2.44813 2.47454 2.51070 2.54015 2.54314 2.54836 2.56560 2.57471 2.58581 2.59991 2.62383 2.63556 2.64432 2.67259 2.68427 2.69300 2.69688 2.70561 2.71388 2.73822 2.75009 2.75908 2.78476 2.78813 2.79474 2.81949 2.84091 2.84758 2.86441 2.87883 2.88640 2.89733 2.90430 2.91090 2.92396 2.94637 2.95716 2.96704 2.97263 2.98839 3.00407 3.01079 3.01259 3.03669 3.04060 3.05820 3.07986 3.08325 3.09586 3.10632 3.12095 3.12356 3.13685 3.14542 3.15764 3.17140 3.18320 3.18712 3.20115 3.21375 3.22011 3.23888 3.24904 3.24990 3.25874 3.26668 3.27854 3.28385 3.29147 3.30191 3.32853 3.33813 3.34309 3.35172 3.36191 3.36943 3.37221 3.38784 3.39906 3.41046 3.41537 3.42466 3.44100 3.44397 3.45460 3.46588 3.47328 3.48780 3.50577 3.51180 3.51969 3.52317 3.53507 3.54947 3.56330 3.57397 3.58021 3.58951 3.61977 3.63140 3.64180 3.64947 3.66883 3.67167 3.68838 3.69453 3.70504 3.72243 3.72753 3.72927 3.74605 3.75488 3.76190 3.77715 3.78384 3.78868 3.80029 3.81058 3.82006 3.82682 3.85118 3.85660 3.86812 3.87526 3.88505 3.91090 3.91924 3.93089 3.93626 3.94761 3.96475 3.96757 3.97609 3.97964 3.99564 4.00080 4.01495 4.02055 4.03062 4.03821 4.04861 4.05027 4.06383 4.08083 4.08974 4.09736 4.10523 4.12080 4.12462 4.13636 4.14932 4.17259 4.18457 4.19239 4.20677 4.21914 4.22341 4.23392 4.23835 4.24443 4.25609 4.26205 4.26812 4.27018 4.28147 4.30321 4.30664 4.31508 4.32768 4.33259 4.34915 4.35834 4.37554 4.38887 4.39755 4.41432 4.42365 4.42836 4.44372 4.44796 4.47312 4.48211 4.50696 4.51699 4.52018 4.53392 4.55104 4.56288 4.58355 4.58714 4.59643 4.60649 4.61943 4.64573 4.65870 4.67955 4.68000 4.68850 4.69859 4.71460 4.72995 4.73447 4.75917 4.77363 4.79083 4.80123 4.81440 4.83639 4.84104 4.85287 4.86395 4.89447 4.91684 4.93348 4.94105 4.97239 4.97804 4.99095 4.99559 5.01523 5.02832 5.03604 5.05210 5.06016 5.06058 5.08372 5.08889 5.09843 5.14350 5.15672 5.15904 5.16624 5.19610 5.20819 5.22005 5.23904 5.24578 5.25752 5.27082 5.27629 5.29224 5.31141 5.33309 5.34549 5.37952 5.40930 5.42933 5.44978 5.47261 5.49653 5.50456 5.52399 5.53843 5.55108 5.56510 5.58142 5.58939 5.61225 5.61869 5.62769 5.63204 5.64141 5.68182 5.70663 5.71829 5.72719 5.74616 5.76751 5.77960 5.80771 5.85256 5.91506 5.92813 5.94034 5.94268 6.10876 22.91920 23.09057 23.38654 23.42905 23.44773 23.49348 23.59167 23.60051 23.65111 23.83085 1-A. 0.0693 0.5596 0.0380 0.5652 -64.9553 -63.5855 -63.2001 -0.0669 -0.1002 -0.0656 -1.0416 0.3281 0.7135 -0.0669 -0.1002 -0.0656 11.4114 3.5046 -4.3051 -4.7717 -0.7236 1.8399 2.9093 -0.0319 3.6563 0.3159 -1758.6392 -398.1862 -309.7461 1.0709 -17.0409 0.8258 -1.6764 3.8316 0.5902 -332.1024 -341.4156 -112.2746 1.0516 1.6509 -0.1475 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= 598 598 598 598 598 MxSgAt= 26 MxSgA2= 26. 1 open 1 0 1 -390.377487385752 -390.439949644090 -0.062462258338 -390.506967542606 -0.067017898517 -390.514124719225 -0.007157176619 -390.515581914113 -0.001457194888 -390.516082527559 -0.000500613445 -390.516260982048 -0.000178454489 -390.516308585268 -0.000047603220 -390.516338723571 -0.000030138303 -390.516350871708 -0.000012148138 -390.516396756628 -0.000045884920 -390.516399638190 -0.000002881562 -390.516399784114 -0.000000145923 -390.516399866002 -0.000000081888 -390.516399943449 -0.000000077447 -390.516399980998 -0.000000037549 -390.516400000107 -0.000000019109 -390.516400002562 -0.000000002455 -390.516400003130 -0.000000000568 -390.516400003219 -0.000000000089 -390.516400003244 -0.000000000025 -390.516400003 21 0.6915 3.880801399809e+02 -1.992819949089e+03 6.699817292070e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 64424509440 LenX= 64423745130 LenY= 64423384530 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. 0.6915 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 C C C H H H H H H C C C C C H H C H H C H H H H H H 13 13 13 1 1 1 1 1 1 13 13 13 13 13 1 1 13 1 1 13 1 1 1 1 1 1 0.08419 0.00484 0.07996 0.01038 0.00090 0.00065 0.00989 -0.00505 -0.00496 0.21405 -0.06323 -0.00314 -0.10467 0.02257 0.00049 -0.00184 0.01929 0.00098 0.00013 0.03781 0.00741 -0.00030 0.00082 0.00059 -0.01707 -0.00670 47.32254 2.71813 44.94560 23.19467 2.01198 1.44868 22.10951 -11.29738 -11.09505 120.31841 -35.54317 -1.76355 -58.83592 12.68740 1.10185 -4.11589 10.84194 2.18326 0.27976 21.25387 16.56294 -0.67289 1.83907 1.31990 -38.14193 -14.97616 16.88586 0.96990 16.03771 8.27644 0.71793 0.51693 7.88922 -4.03119 -3.95899 42.93260 -12.68269 -0.62928 -20.99412 4.52718 0.39317 -1.46865 3.86868 0.77904 0.09982 7.58391 5.91007 -0.24010 0.65622 0.47097 -13.60999 -5.34387 15.78510 0.90667 14.99224 7.73691 0.67113 0.48323 7.37494 -3.76840 -3.70091 40.13390 -11.85593 -0.58826 -19.62555 4.23206 0.36754 -1.37291 3.61648 0.72826 0.09332 7.08953 5.52480 -0.22445 0.61345 0.44027 -12.72278 -4.99551 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 -0.173270 0.017368 0.167975 0.003625 -0.006288 -0.002316 0.006249 -0.005247 -0.005747 0.532579 0.022680 0.002324 0.171704 0.023901 0.005238 0.000156 0.022784 0.003495 0.001465 0.000586 0.028249 0.000983 0.001247 0.000532 -0.005199 -0.008081 0.089588 -0.035724 -0.264007 -0.006607 0.001518 -0.001242 -0.009896 0.017910 0.018696 -0.286449 -0.048574 -0.006629 -0.393988 -0.014956 -0.004908 0.002653 -0.018798 0.001465 -0.003334 -0.006077 0.015990 -0.004457 -0.000682 -0.000297 0.004445 0.004156 0.083682 0.018356 0.096032 0.002982 0.004770 0.003558 0.003647 -0.012663 -0.012948 -0.246130 0.025894 0.004305 0.222285 -0.008945 -0.000330 -0.002809 -0.003987 -0.004960 0.001869 0.005491 -0.044239 0.003474 -0.000565 -0.000235 0.000754 0.003925 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 0.011965 0.000052 -0.003376 0.001353 -0.000990 0.004781 0.000587 0.024170 -0.022553 0.051507 -0.019665 -0.003985 -0.468678 0.000947 0.003593 0.003981 -0.003461 -0.002545 0.001834 -0.021711 -0.026645 -0.003105 0.000355 -0.001295 0.005672 0.000001 0.096166 0.050342 0.396960 0.007927 -0.002954 -0.001851 0.003538 0.010200 0.010486 -0.128283 0.002337 0.006752 0.223879 0.000148 -0.002580 0.003314 -0.010204 0.001628 0.003246 0.001962 -0.027801 -0.001529 -0.000574 -0.002380 -0.007481 0.001200 -0.003812 -0.001540 -0.004255 -0.000175 0.005822 -0.004883 -0.003450 -0.015997 0.015461 -0.017714 0.010190 -0.008077 0.433686 -0.004475 0.000472 -0.004350 -0.018531 -0.006141 0.000337 0.004056 0.007194 0.000288 0.000055 -0.001709 0.003482 -0.001470 0.948 -0.0425 -0.3155 0.0383 0.9991 -0.0194 0.316 0.0063 0.9487 -0.2058 0.0901 0.1157 -27.618 12.093 15.524 -9.855 4.315 5.539 -9.212 4.034 5.178 1 C 13 -0.2044 0.9548 0.216 0.6807 0.2972 -0.6696 0.7035 -0.0102 0.7106 -0.0361 -0.0321 0.0682 -4.842 -4.312 9.154 -1.728 -1.539 3.266 -1.615 -1.438 3.053 2 C 13 -0.6431 0.2945 0.7069 0.2034 0.9556 -0.2131 0.7383 -0.0067 0.6744 -0.2668 -0.2638 0.5306 -35.809 -35.396 71.205 -12.777 -12.63 25.408 -11.944 -11.807 23.751 3 C 13 -0.3042 0.9178 0.255 -0.6206 -0.3941 0.6779 0.7227 0.0479 0.6895 -0.0071 -0.0042 0.0113 -3.79 -2.227 6.017 -1.352 -0.795 2.147 -1.264 -0.743 2.007 4 H 1 0.9577 -0.0775 0.2772 0.223 0.8088 -0.5442 -0.182 0.583 0.7919 -0.0071 -0.0027 0.0097 -3.768 -1.426 5.194 -1.345 -0.509 1.854 -1.257 -0.476 1.733 5 H 1 -0.6511 0.726 0.2212 0.6558 0.3915 0.6455 -0.382 -0.5654 0.731 -0.007 -0.0013 0.0083 -3.744 -0.685 4.429 -1.336 -0.244 1.581 -1.249 -0.229 1.477 6 H 1 -0.0849 0.9644 0.2504 -0.5987 -0.2502 0.7609 0.7965 -0.0853 0.5986 -0.0108 0.002 0.0088 -5.786 1.066 4.72 -2.065 0.38 1.684 -1.93 0.356 1.574 7 H 1 -0.612 0.4749 0.6325 0.6341 -0.1833 0.7512 0.4726 0.8608 -0.189 -0.0345 -1.0E-4 0.0347 -18.431 -0.08 18.51 -6.577 -0.028 6.605 -6.148 -0.027 6.174 8 H 1 -0.6107 -0.4545 0.6484 0.6518 0.1764 0.7376 -0.4496 0.8731 0.1885 -0.0337 0.0 0.0336 -17.961 0.008 17.953 -6.409 0.003 6.406 -5.991 0.003 5.989 9 H 1 -0.0063 0.9413 0.3375 0.171 -0.3316 0.9278 0.9853 0.0635 -0.1589 -0.2931 -0.2634 0.5566 -39.337 -35.351 74.688 -14.036 -12.614 26.651 -13.121 -11.792 24.913 10 C 13 0.247 0.9605 -0.1281 0.4219 0.0124 0.9066 0.8723 -0.278 -0.4022 -0.055 0.0271 0.0279 -7.379 3.639 3.74 -2.633 1.299 1.334 -2.461 1.214 1.247 11 C 13 0.0351 0.8893 0.456 0.8273 0.2301 -0.5125 0.5607 -0.3952 0.7276 -0.0109 -0.003 0.0139 -1.466 -0.398 1.865 -0.523 -0.142 0.665 -0.489 -0.133 0.622 12 C 13 0.4443 0.7985 -0.4061 0.7774 -0.1183 0.6178 -0.4453 0.5902 0.6733 -0.8753 0.4209 0.4544 -117.46 56.487 60.973 -41.913 20.156 21.757 -39.18 18.842 20.338 13 C 13 -0.0219 0.8826 0.4697 0.0103 -0.4696 0.8828 0.9997 0.0242 0.0012 -0.0174 -0.0066 0.0239 -2.33 -0.881 3.21 -0.831 -0.314 1.146 -0.777 -0.294 1.071 14 C 13 -0.3333 0.9178 -0.2158 0.2198 0.2982 0.9289 0.9168 0.2622 -0.3011 -0.0063 -8.0E-4 0.0071 -3.374 -0.421 3.795 -1.204 -0.15 1.354 -1.126 -0.14 1.266 15 H 1 -0.5147 0.4776 0.712 0.7365 -0.1788 0.6524 0.4389 0.8602 -0.2597 -0.0081 0.0021 0.006 -4.334 1.134 3.2 -1.546 0.404 1.142 -1.446 0.378 1.067 16 H 1 0.1557 0.8039 0.5741 0.3313 -0.59 0.7363 0.9306 0.0755 -0.3582 -0.0327 0.0063 0.0264 -4.388 0.842 3.547 -1.566 0.3 1.266 -1.464 0.281 1.183 17 C 13 -0.0064 0.5167 0.8561 0.7965 0.5202 -0.308 -0.6045 0.68 -0.4149 -0.0087 0.0012 0.0075 -4.631 0.642 3.989 -1.652 0.229 1.423 -1.545 0.214 1.33 18 H 1 -0.3956 0.9035 0.1649 -0.6007 -0.3903 0.6978 0.6948 0.177 0.6971 -0.0041 -0.0011 0.0052 -2.175 -0.594 2.769 -0.776 -0.212 0.988 -0.725 -0.198 0.924 19 H 1 0.6421 0.7537 -0.1401 0.1564 0.05 0.9864 0.7505 -0.6553 -0.0858 -0.0253 0.006 0.0193 -3.399 0.806 2.592 -1.213 0.288 0.925 -1.134 0.269 0.865 20 C 13 0.3293 0.0285 0.9438 0.524 0.826 -0.2078 0.7855 -0.563 -0.2571 -0.0537 -0.0027 0.0564 -28.664 -1.454 30.118 -10.228 -0.519 10.747 -9.561 -0.485 10.046 21 H 1 0.4194 0.9069 0.0407 0.7337 -0.365 0.5731 -0.5346 0.2105 0.8185 -0.0059 0.0013 0.0045 -3.137 0.711 2.426 -1.119 0.254 0.866 -1.046 0.237 0.809 22 H 1 -0.2923 0.6997 -0.6519 0.0874 0.6983 0.7104 0.9523 0.1507 -0.2653 -9.0E-4 -6.0E-4 0.0015 -0.47 -0.31 0.781 -0.168 -0.111 0.279 -0.157 -0.103 0.26 23 H 1 0.5376 0.5399 0.6477 -0.4021 0.8393 -0.3659 0.7412 0.0637 -0.6683 -0.0036 0.0011 0.0026 -1.94 0.57 1.37 -0.692 0.203 0.489 -0.647 0.19 0.457 24 H 1 0.7756 -0.3592 0.5191 -0.4769 0.2053 0.8546 0.4136 0.9104 0.0121 -0.0128 0.0058 0.0071 -6.847 3.076 3.771 -2.443 1.098 1.346 -2.284 1.026 1.258 25 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 C C C H H H H H H C C C C C H H C H H C H H H H H H 13 13 13 1 1 1 1 1 1 13 13 13 13 13 1 1 13 1 1 13 1 1 1 1 1 1 0.08419 0.00484 0.07996 0.01038 0.00090 0.00065 0.00989 -0.00505 -0.00496 0.21405 -0.06323 -0.00314 -0.10467 0.02257 0.00049 -0.00184 0.01929 0.00098 0.00013 0.03781 0.00741 -0.00030 0.00082 0.00059 -0.01707 -0.00670 47.32254 2.71813 44.94560 23.19467 2.01198 1.44868 22.10951 -11.29738 -11.09505 120.31841 -35.54317 -1.76355 -58.83592 12.68740 1.10185 -4.11589 10.84194 2.18326 0.27976 21.25387 16.56294 -0.67289 1.83907 1.31990 -38.14193 -14.97616 16.88586 0.96990 16.03771 8.27644 0.71793 0.51693 7.88922 -4.03119 -3.95899 42.93260 -12.68269 -0.62928 -20.99412 4.52718 0.39317 -1.46865 3.86868 0.77904 0.09982 7.58391 5.91007 -0.24010 0.65622 0.47097 -13.60999 -5.34387 15.78510 0.90667 14.99224 7.73691 0.67113 0.48323 7.37494 -3.76840 -3.70091 40.13390 -11.85593 -0.58826 -19.62555 4.23206 0.36754 -1.37291 3.61648 0.72826 0.09332 7.08953 5.52480 -0.22445 0.61345 0.44027 -12.72278 -4.99551 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 -0.173270 0.017368 0.167975 0.003625 -0.006288 -0.002316 0.006249 -0.005247 -0.005747 0.532579 0.022680 0.002324 0.171704 0.023901 0.005238 0.000156 0.022784 0.003495 0.001465 0.000586 0.028249 0.000983 0.001247 0.000532 -0.005199 -0.008081 0.089588 -0.035724 -0.264007 -0.006607 0.001518 -0.001242 -0.009896 0.017910 0.018696 -0.286449 -0.048574 -0.006629 -0.393988 -0.014956 -0.004908 0.002653 -0.018798 0.001465 -0.003334 -0.006077 0.015990 -0.004457 -0.000682 -0.000297 0.004445 0.004156 0.083682 0.018356 0.096032 0.002982 0.004770 0.003558 0.003647 -0.012663 -0.012948 -0.246130 0.025894 0.004305 0.222285 -0.008945 -0.000330 -0.002809 -0.003987 -0.004960 0.001869 0.005491 -0.044239 0.003474 -0.000565 -0.000235 0.000754 0.003925 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 0.011965 0.000052 -0.003376 0.001353 -0.000990 0.004781 0.000587 0.024170 -0.022553 0.051507 -0.019665 -0.003985 -0.468678 0.000947 0.003593 0.003981 -0.003461 -0.002545 0.001834 -0.021711 -0.026645 -0.003105 0.000355 -0.001295 0.005672 0.000001 0.096166 0.050342 0.396960 0.007927 -0.002954 -0.001851 0.003538 0.010200 0.010486 -0.128283 0.002337 0.006752 0.223879 0.000148 -0.002580 0.003314 -0.010204 0.001628 0.003246 0.001962 -0.027801 -0.001529 -0.000574 -0.002380 -0.007481 0.001200 -0.003812 -0.001540 -0.004255 -0.000175 0.005822 -0.004883 -0.003450 -0.015997 0.015461 -0.017714 0.010190 -0.008077 0.433686 -0.004475 0.000472 -0.004350 -0.018531 -0.006141 0.000337 0.004056 0.007194 0.000288 0.000055 -0.001709 0.003482 -0.001470 0.948 -0.0425 -0.3155 0.0383 0.9991 -0.0194 0.316 0.0063 0.9487 -0.2058 0.0901 0.1157 -27.618 12.093 15.524 -9.855 4.315 5.539 -9.212 4.034 5.178 1 C 13 -0.2044 0.9548 0.216 0.6807 0.2972 -0.6696 0.7035 -0.0102 0.7106 -0.0361 -0.0321 0.0682 -4.842 -4.312 9.154 -1.728 -1.539 3.266 -1.615 -1.438 3.053 2 C 13 -0.6431 0.2945 0.7069 0.2034 0.9556 -0.2131 0.7383 -0.0067 0.6744 -0.2668 -0.2638 0.5306 -35.809 -35.396 71.205 -12.777 -12.63 25.408 -11.944 -11.807 23.751 3 C 13 -0.3042 0.9178 0.255 -0.6206 -0.3941 0.6779 0.7227 0.0479 0.6895 -0.0071 -0.0042 0.0113 -3.79 -2.227 6.017 -1.352 -0.795 2.147 -1.264 -0.743 2.007 4 H 1 0.9577 -0.0775 0.2772 0.223 0.8088 -0.5442 -0.182 0.583 0.7919 -0.0071 -0.0027 0.0097 -3.768 -1.426 5.194 -1.345 -0.509 1.854 -1.257 -0.476 1.733 5 H 1 -0.6511 0.726 0.2212 0.6558 0.3915 0.6455 -0.382 -0.5654 0.731 -0.007 -0.0013 0.0083 -3.744 -0.685 4.429 -1.336 -0.244 1.581 -1.249 -0.229 1.477 6 H 1 -0.0849 0.9644 0.2504 -0.5987 -0.2502 0.7609 0.7965 -0.0853 0.5986 -0.0108 0.002 0.0088 -5.786 1.066 4.72 -2.065 0.38 1.684 -1.93 0.356 1.574 7 H 1 -0.612 0.4749 0.6325 0.6341 -0.1833 0.7512 0.4726 0.8608 -0.189 -0.0345 -1.0E-4 0.0347 -18.431 -0.08 18.51 -6.577 -0.028 6.605 -6.148 -0.027 6.174 8 H 1 -0.6107 -0.4545 0.6484 0.6518 0.1764 0.7376 -0.4496 0.8731 0.1885 -0.0337 0.0 0.0336 -17.961 0.008 17.953 -6.409 0.003 6.406 -5.991 0.003 5.989 9 H 1 -0.0063 0.9413 0.3375 0.171 -0.3316 0.9278 0.9853 0.0635 -0.1589 -0.2931 -0.2634 0.5566 -39.337 -35.351 74.688 -14.036 -12.614 26.651 -13.121 -11.792 24.913 10 C 13 0.247 0.9605 -0.1281 0.4219 0.0124 0.9066 0.8723 -0.278 -0.4022 -0.055 0.0271 0.0279 -7.379 3.639 3.74 -2.633 1.299 1.334 -2.461 1.214 1.247 11 C 13 0.0351 0.8893 0.456 0.8273 0.2301 -0.5125 0.5607 -0.3952 0.7276 -0.0109 -0.003 0.0139 -1.466 -0.398 1.865 -0.523 -0.142 0.665 -0.489 -0.133 0.622 12 C 13 0.4443 0.7985 -0.4061 0.7774 -0.1183 0.6178 -0.4453 0.5902 0.6733 -0.8753 0.4209 0.4544 -117.46 56.487 60.973 -41.913 20.156 21.757 -39.18 18.842 20.338 13 C 13 -0.0219 0.8826 0.4697 0.0103 -0.4696 0.8828 0.9997 0.0242 0.0012 -0.0174 -0.0066 0.0239 -2.33 -0.881 3.21 -0.831 -0.314 1.146 -0.777 -0.294 1.071 14 C 13 -0.3333 0.9178 -0.2158 0.2198 0.2982 0.9289 0.9168 0.2622 -0.3011 -0.0063 -8.0E-4 0.0071 -3.374 -0.421 3.795 -1.204 -0.15 1.354 -1.126 -0.14 1.266 15 H 1 -0.5147 0.4776 0.712 0.7365 -0.1788 0.6524 0.4389 0.8602 -0.2597 -0.0081 0.0021 0.006 -4.334 1.134 3.2 -1.546 0.404 1.142 -1.446 0.378 1.067 16 H 1 0.1557 0.8039 0.5741 0.3313 -0.59 0.7363 0.9306 0.0755 -0.3582 -0.0327 0.0063 0.0264 -4.388 0.842 3.547 -1.566 0.3 1.266 -1.464 0.281 1.183 17 C 13 -0.0064 0.5167 0.8561 0.7965 0.5202 -0.308 -0.6045 0.68 -0.4149 -0.0087 0.0012 0.0075 -4.631 0.642 3.989 -1.652 0.229 1.423 -1.545 0.214 1.33 18 H 1 -0.3956 0.9035 0.1649 -0.6007 -0.3903 0.6978 0.6948 0.177 0.6971 -0.0041 -0.0011 0.0052 -2.175 -0.594 2.769 -0.776 -0.212 0.988 -0.725 -0.198 0.924 19 H 1 0.6421 0.7537 -0.1401 0.1564 0.05 0.9864 0.7505 -0.6553 -0.0858 -0.0253 0.006 0.0193 -3.399 0.806 2.592 -1.213 0.288 0.925 -1.134 0.269 0.865 20 C 13 0.3293 0.0285 0.9438 0.524 0.826 -0.2078 0.7855 -0.563 -0.2571 -0.0537 -0.0027 0.0564 -28.664 -1.454 30.118 -10.228 -0.519 10.747 -9.561 -0.485 10.046 21 H 1 0.4194 0.9069 0.0407 0.7337 -0.365 0.5731 -0.5346 0.2105 0.8185 -0.0059 0.0013 0.0045 -3.137 0.711 2.426 -1.119 0.254 0.866 -1.046 0.237 0.809 22 H 1 -0.2923 0.6997 -0.6519 0.0874 0.6983 0.7104 0.9523 0.1507 -0.2653 -9.0E-4 -6.0E-4 0.0015 -0.47 -0.31 0.781 -0.168 -0.111 0.279 -0.157 -0.103 0.26 23 H 1 0.5376 0.5399 0.6477 -0.4021 0.8393 -0.3659 0.7412 0.0637 -0.6683 -0.0036 0.0011 0.0026 -1.94 0.57 1.37 -0.692 0.203 0.489 -0.647 0.19 0.457 24 H 1 0.7756 -0.3592 0.5191 -0.4769 0.2053 0.8546 0.4136 0.9104 0.0121 -0.0128 0.0058 0.0071 -6.847 3.076 3.771 -2.443 1.098 1.346 -2.284 1.026 1.258 25 H 1 PT22138.500S 2026-06-20T01:10:44.000 -10.30459 -10.29117 -10.28971 -10.28895 -10.28590 -10.28193 -10.27958 -10.27919 -10.27132 -10.26204 -0.97804 -0.93034 -0.83092 -0.80783 -0.78265 -0.71491 -0.68941 -0.68289 -0.63638 -0.59465 -0.58071 -0.56379 -0.55954 -0.53143 -0.52099 -0.48006 -0.46995 -0.44670 -0.44280 -0.44095 -0.43456 -0.41812 -0.40904 -0.40462 -0.39915 -0.38149 -0.35896 -0.22353 0.02566 0.10513 0.12268 0.13073 0.13804 0.15088 0.15566 0.15804 0.16570 0.17393 0.17917 0.19531 0.19798 0.20296 0.21218 0.21695 0.22636 0.23356 0.24624 0.25020 0.25428 0.25840 0.27174 0.27674 0.27871 0.29028 0.30053 0.30378 0.31301 0.31552 0.32612 0.34002 0.34268 0.35463 0.36304 0.37454 0.38762 0.40219 0.40697 0.42928 0.43703 0.44432 0.44658 0.45210 0.46603 0.47308 0.47518 0.48144 0.49000 0.49711 0.50041 0.50954 0.51370 0.51494 0.51844 0.52339 0.52686 0.53095 0.53740 0.54487 0.55227 0.55524 0.55747 0.56310 0.56560 0.56935 0.57744 0.59016 0.60131 0.61754 0.62345 0.63252 0.64298 0.65612 0.66317 0.67868 0.70849 0.73590 0.74760 0.75305 0.77293 0.78239 0.80568 0.81726 0.82606 0.83997 0.84994 0.85676 0.87680 0.89799 0.91620 0.93474 0.94165 0.94626 0.95259 0.95768 0.96650 0.98524 0.98998 0.99864 1.01107 1.01867 1.02384 1.03328 1.05600 1.07188 1.07752 1.07927 1.08453 1.08975 1.10103 1.11565 1.12453 1.13117 1.14052 1.14859 1.15632 1.16613 1.17035 1.17882 1.18885 1.20079 1.22380 1.23204 1.23750 1.24395 1.24661 1.25619 1.26322 1.27853 1.28335 1.29166 1.31180 1.31551 1.31977 1.34446 1.35749 1.36416 1.36935 1.37901 1.38783 1.39334 1.40150 1.41034 1.43270 1.43851 1.44681 1.45712 1.46650 1.47799 1.48204 1.48691 1.49712 1.50645 1.52224 1.52605 1.53175 1.54505 1.54787 1.55438 1.56350 1.57518 1.58273 1.59397 1.59647 1.61165 1.62599 1.63704 1.64581 1.65985 1.66788 1.68200 1.69583 1.70888 1.71131 1.71460 1.75487 1.75845 1.76811 1.77769 1.81177 1.82181 1.82542 1.84263 1.85024 1.87312 1.89315 1.91028 1.94009 1.96004 1.98395 1.99929 2.02849 2.06157 2.07242 2.10936 2.12160 2.15642 2.16232 2.20877 2.22742 2.24730 2.27042 2.28058 2.30136 2.35892 2.39433 2.42100 2.43546 2.43964 2.44560 2.47625 2.51078 2.53846 2.54167 2.54782 2.56565 2.57208 2.58504 2.60012 2.62314 2.63320 2.64214 2.67171 2.68444 2.69177 2.69700 2.70438 2.71333 2.73670 2.75236 2.75846 2.78563 2.78854 2.79689 2.82130 2.84152 2.84974 2.86263 2.87890 2.88592 2.89663 2.90357 2.91180 2.92712 2.94576 2.95616 2.96866 2.97299 2.98724 3.00308 3.00850 3.01317 3.03702 3.03947 3.06006 3.07648 3.08201 3.09287 3.10730 3.12069 3.12255 3.13864 3.14329 3.15795 3.17407 3.17935 3.18422 3.20135 3.21479 3.22200 3.23955 3.24704 3.25111 3.25963 3.26670 3.27917 3.28533 3.29058 3.30002 3.32580 3.33574 3.34182 3.34952 3.36563 3.36925 3.37449 3.38826 3.39817 3.41182 3.41524 3.42376 3.43842 3.44721 3.45522 3.46508 3.47415 3.48694 3.50775 3.51393 3.52148 3.52565 3.53353 3.54857 3.56308 3.57360 3.58423 3.59005 3.61947 3.63190 3.63807 3.65072 3.67040 3.67221 3.68850 3.69593 3.70457 3.72145 3.72762 3.72818 3.74472 3.75624 3.76110 3.77823 3.78365 3.78905 3.80151 3.81104 3.81866 3.82640 3.85024 3.85616 3.86889 3.87467 3.88552 3.91164 3.92028 3.93295 3.93591 3.94687 3.96338 3.97040 3.97644 3.98009 3.99595 4.00196 4.01533 4.02054 4.02906 4.04000 4.04842 4.04975 4.06388 4.07965 4.09039 4.09653 4.10824 4.12076 4.12243 4.13714 4.14982 4.17128 4.18351 4.19158 4.20605 4.21905 4.22310 4.23320 4.23795 4.24401 4.25518 4.26088 4.26776 4.27162 4.28058 4.30264 4.30699 4.31404 4.32737 4.33227 4.34842 4.35721 4.37356 4.38858 4.39416 4.41401 4.42315 4.42832 4.44264 4.44773 4.47294 4.47994 4.50490 4.51684 4.51882 4.53470 4.55043 4.56246 4.58344 4.58570 4.59570 4.60659 4.61742 4.64363 4.65669 4.67698 4.67801 4.68783 4.69875 4.71306 4.72858 4.73485 4.75875 4.77248 4.78757 4.79871 4.81317 4.83482 4.84103 4.85190 4.86050 4.89507 4.91835 4.93500 4.94125 4.97117 4.97628 4.98938 4.99489 5.01616 5.02703 5.03670 5.05270 5.05970 5.06201 5.08289 5.08963 5.09784 5.14336 5.15937 5.16127 5.16767 5.19739 5.20842 5.21602 5.23743 5.24711 5.25790 5.27037 5.27603 5.29332 5.31045 5.33384 5.34579 5.37976 5.40957 5.42661 5.44968 5.47302 5.49451 5.50522 5.52366 5.53866 5.55142 5.56696 5.58120 5.58853 5.61317 5.61719 5.62721 5.63249 5.64178 5.68188 5.70644 5.71586 5.72707 5.74587 5.76750 5.78064 5.80756 5.85358 5.91501 5.92763 5.94048 5.94259 6.10547 22.91167 23.10397 23.38593 23.42617 23.44294 23.49290 23.59103 23.59994 23.65113 23.83180 -10.30612 -10.29068 -10.28586 -10.28325 -10.28304 -10.28217 -10.27881 -10.27878 -10.27147 -10.27128 -0.97771 -0.92324 -0.83456 -0.80765 -0.78544 -0.71032 -0.68901 -0.68121 -0.63696 -0.60080 -0.57846 -0.56096 -0.55245 -0.53642 -0.51722 -0.48184 -0.46757 -0.44828 -0.44230 -0.43817 -0.43484 -0.41837 -0.41195 -0.40716 -0.40125 -0.38093 -0.33344 -0.25386 0.02501 0.10599 0.12342 0.13060 0.13758 0.15100 0.15558 0.16018 0.16474 0.17488 0.18221 0.19589 0.20282 0.20567 0.21135 0.21714 0.22656 0.23491 0.24661 0.25081 0.25517 0.26075 0.27221 0.27605 0.27981 0.29098 0.30079 0.30444 0.31299 0.31626 0.32450 0.34140 0.34291 0.35453 0.37198 0.37467 0.38644 0.39959 0.40708 0.42890 0.43611 0.44470 0.44757 0.45249 0.46673 0.47360 0.47528 0.48227 0.49029 0.49805 0.49926 0.51054 0.51429 0.51552 0.52144 0.52321 0.52734 0.53111 0.53593 0.54495 0.55144 0.55527 0.55779 0.56294 0.56808 0.56927 0.57765 0.59084 0.60270 0.62002 0.62427 0.63192 0.64406 0.65661 0.66447 0.67823 0.70910 0.73793 0.74942 0.75347 0.77284 0.78279 0.80492 0.81790 0.82603 0.84058 0.84968 0.85665 0.87709 0.89876 0.91525 0.93420 0.94324 0.94554 0.95207 0.95770 0.96621 0.98382 0.98785 1.00206 1.01139 1.01841 1.02372 1.03321 1.05690 1.07212 1.07759 1.07833 1.08458 1.09101 1.10183 1.11600 1.12429 1.13162 1.14263 1.14807 1.15653 1.16528 1.17012 1.17871 1.18910 1.20033 1.22273 1.23308 1.23742 1.24490 1.24644 1.25645 1.26658 1.28047 1.28345 1.29119 1.30952 1.31497 1.32142 1.34425 1.35810 1.36325 1.36883 1.37836 1.38823 1.39350 1.40072 1.41066 1.43369 1.43804 1.44797 1.45708 1.46683 1.47670 1.48298 1.48702 1.49674 1.50537 1.52308 1.52566 1.53248 1.54626 1.54807 1.55471 1.56408 1.57564 1.58324 1.59243 1.59703 1.61451 1.62483 1.63837 1.64883 1.66172 1.66912 1.68275 1.69631 1.71150 1.71304 1.71533 1.75433 1.75824 1.76992 1.77816 1.81137 1.81969 1.82681 1.84134 1.84963 1.87394 1.89343 1.90999 1.93704 1.95769 1.97937 2.00005 2.02404 2.06309 2.07411 2.10618 2.12010 2.15461 2.16233 2.20933 2.22996 2.24838 2.27017 2.28098 2.30233 2.36092 2.39481 2.41798 2.43521 2.44219 2.44813 2.47454 2.51070 2.54015 2.54314 2.54836 2.56560 2.57471 2.58581 2.59991 2.62383 2.63556 2.64432 2.67259 2.68427 2.69300 2.69688 2.70561 2.71388 2.73822 2.75009 2.75908 2.78476 2.78813 2.79474 2.81949 2.84091 2.84758 2.86441 2.87883 2.88640 2.89733 2.90430 2.91090 2.92396 2.94637 2.95716 2.96704 2.97263 2.98839 3.00407 3.01079 3.01259 3.03669 3.04060 3.05820 3.07986 3.08325 3.09586 3.10632 3.12095 3.12356 3.13685 3.14542 3.15764 3.17140 3.18320 3.18712 3.20115 3.21375 3.22011 3.23888 3.24904 3.24990 3.25874 3.26668 3.27854 3.28385 3.29147 3.30191 3.32853 3.33813 3.34309 3.35172 3.36191 3.36943 3.37221 3.38784 3.39906 3.41046 3.41537 3.42466 3.44100 3.44397 3.45460 3.46588 3.47328 3.48780 3.50577 3.51180 3.51969 3.52317 3.53507 3.54947 3.56330 3.57397 3.58021 3.58951 3.61977 3.63140 3.64180 3.64947 3.66883 3.67167 3.68838 3.69453 3.70504 3.72243 3.72753 3.72927 3.74605 3.75488 3.76190 3.77715 3.78384 3.78868 3.80029 3.81058 3.82006 3.82682 3.85118 3.85660 3.86812 3.87526 3.88505 3.91090 3.91924 3.93089 3.93626 3.94761 3.96475 3.96757 3.97609 3.97964 3.99564 4.00080 4.01495 4.02055 4.03062 4.03821 4.04861 4.05027 4.06383 4.08083 4.08974 4.09736 4.10523 4.12080 4.12462 4.13636 4.14932 4.17259 4.18457 4.19239 4.20677 4.21914 4.22341 4.23392 4.23835 4.24443 4.25609 4.26205 4.26812 4.27018 4.28147 4.30321 4.30664 4.31508 4.32768 4.33259 4.34915 4.35834 4.37554 4.38887 4.39755 4.41432 4.42365 4.42836 4.44372 4.44796 4.47312 4.48211 4.50696 4.51699 4.52018 4.53392 4.55104 4.56288 4.58355 4.58714 4.59643 4.60649 4.61943 4.64573 4.65870 4.67955 4.68000 4.68850 4.69859 4.71460 4.72995 4.73447 4.75917 4.77363 4.79083 4.80123 4.81440 4.83639 4.84104 4.85287 4.86395 4.89447 4.91684 4.93348 4.94105 4.97239 4.97804 4.99095 4.99559 5.01523 5.02832 5.03604 5.05210 5.06016 5.06058 5.08372 5.08889 5.09843 5.14350 5.15672 5.15904 5.16624 5.19610 5.20819 5.22005 5.23904 5.24578 5.25752 5.27082 5.27629 5.29224 5.31141 5.33309 5.34549 5.37952 5.40930 5.42933 5.44978 5.47261 5.49653 5.50456 5.52399 5.53843 5.55108 5.56510 5.58142 5.58939 5.61225 5.61869 5.62769 5.63204 5.64141 5.68182 5.70663 5.71829 5.72719 5.74616 5.76751 5.77960 5.80771 5.85256 5.91506 5.92813 5.94034 5.94268 6.10876 22.91920 23.09057 23.38654 23.42905 23.44773 23.49348 23.59167 23.60051 23.65111 23.83085 1-A. 0.0693 0.5596 0.0380 0.5652 -64.9553 -63.5855 -63.2001 -0.0669 -0.1002 -0.0656 -1.0416 0.3281 0.7135 -0.0669 -0.1002 -0.0656 11.4114 3.5046 -4.3051 -4.7717 -0.7236 1.8399 2.9093 -0.0319 3.6563 0.3159 -1758.6392 -398.1862 -309.7461 1.0709 -17.0409 0.8258 -1.6764 3.8316 0.5902 -332.1024 -341.4156 -112.2746 1.0516 1.6509 -0.1475 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) GINC-MOLSCI-D140-105 FOO 2026-06-20T00:00:00.000 0 Title Card Required 0 1 Version=ES64L-G16RevC.02 State=1-A HF=-390.5164 S2=0.691506 S2-1=0. S2A=0.107768 RMSD=5.723e-09 Dipole=0.0272542,0.220175,0.0149359 Quadrupole=-0.7744232,0.2439313,0.5304919,-0.0497451,-0.0745048,-0.0487932 PG=C01 [X(C10H16)] 0 -1.881037 -0.074891 0.547404 0 -2.623662 -0.054591 -0.748461 0 -3.682961 -0.039196 0.269406 0 -1.782653 -1.012501 1.093582 0 -2.505941 -0.963784 -1.349544 0 -2.483928 0.853169 -1.346561 0 -1.761391 0.844857 1.123165 0 -4.190614 -0.964444 0.546737 0 -4.16706 0.900146 0.542585 0 0.08939 -0.045702 0.070817 0 0.474052 1.307583 -0.528993 0 0.963798 -0.105699 1.327746 0 0.592772 -1.09559 -0.768991 0 2.030342 1.237834 -0.321072 0 0.196263 1.401294 -1.588832 0 0.026045 2.154799 0.019694 0 2.261328 -0.05845 0.512479 0 0.839911 -1.034264 1.905725 0 0.824155 0.757315 1.99786 0 2.044832 -1.311038 -0.376708 0 0.268359 -1.194384 -1.810363 0 2.574177 1.209082 -1.277838 0 2.39609 2.114275 0.235027 0 3.207757 -0.053466 1.074526 0 2.247953 -2.235832 0.197012 0 2.697754 -1.337824 -1.264539