Gaussian 16 20-Jun-2026 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 30 30 45 45 624 (5D, 7F) def2TZVPP 84 C1[X(C12H18)] UwB97XD def2TZVPP Stability #p uwb97xd/def2TZVPP stable=opt guess=(mix,always) Int=UltraFine 144.1284 0 1 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;25;5;6;9;10;12;13;15;16;17;18;19;20;24;26;27;28;29;30/rA:30nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3568,.3132,-.0049;.1692,1.7076,-.1173;.0631,-.8391,.2518;1.6281,1.8249,.3267;.0646,2.0575,-1.1611;-.453,2.3898,.4885;1.0763,-1.8664,.5118;2.6548,1.0113,-.4857;1.9011,2.8919,.274;1.6968,1.5469,1.3922;2.3859,-1.6142,-.2522;1.2826,-1.8966,1.597;.7059,-2.8737,.2541;3.149,-.3299,.0935;2.2735,.8488,-1.5095;3.5476,1.6453,-.6058;3.0526,-2.4714,-.0579;2.1739,-1.6299,-1.3352;3.2397,-.2417,1.1913;4.1787,-.4751,-.2721;-2.2125,.4617,-.2889;-2.9637,.218,1.0177;-2.7382,-.7998,-.9388;-2.389,1.4153,-.7985;-3.8134,-.3132,-.0665;-3.3245,1.0669,1.6106;-2.4231,-.5318,1.6289;-2.1124,-1.6478,-.5621;-2.8992,-.844,-2.0218;-4.7667,.1053,-.3953; /opt/g16/c02-avx2/g16/g16 /opt/g16/c02-avx2/g16/l1.exe "/fast/scratch/foo/job_823_D-TS-BCB-cyclooctyne-1.85-fo_tight_redo_stableSP/Gau-17183.inp" -scrdir="/fast/scratch/foo/job_823_D-TS-BCB-cyclooctyne-1.85-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 27 28 29 30 12 12 12 12 1 1 12 12 1 1 12 1 1 12 1 1 1 1 1 1 12 12 12 1 12 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 0 0 1 1 0 1 1 0 1 1 1 1 1 1 0 0 0 1 0 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /opt/g16/c02-avx2/g16/l101.exe) 0.10000e-02 0.10000e-05 F 702 A 624 A 918 702 692.6786698859 30 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 -0.0226432435 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;25;5;6;9;10;12;13;15;16;17;18;19;20;24;26;27;28;29;30/rA:30nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3568,.3132,-.0049;.1692,1.7076,-.1173;.0631,-.8391,.2518;1.6281,1.8249,.3267;.0646,2.0575,-1.1612;-.453,2.3898,.4885;1.0763,-1.8664,.5118;2.6548,1.0113,-.4857;1.9011,2.8919,.274;1.6969,1.5469,1.3922;2.3859,-1.6142,-.2522;1.2826,-1.8966,1.597;.7059,-2.8737,.2541;3.149,-.3299,.0934;2.2735,.8488,-1.5095;3.5476,1.6453,-.6058;3.0526,-2.4714,-.0579;2.1739,-1.6299,-1.3352;3.2397,-.2417,1.1914;4.1787,-.4751,-.2721;-2.2125,.4617,-.2889;-2.9637,.218,1.0177;-2.7382,-.7998,-.9388;-2.389,1.4153,-.7985;-3.8134,-.3132,-.0665;-3.3245,1.0669,1.6106;-2.4231,-.5318,1.6289;-2.1124,-1.6478,-.5621;-2.8992,-.844,-2.0218;-4.7667,.1053,-.3954; 0.000000 1.494617 0.000000 1.252966 2.575491 0.000000 2.517056 1.529475 3.090616 0.000000 2.134763 1.105927 3.222829 2.170826 0.000000 2.136597 1.104271 3.278405 2.162469 1.760566 0.000000 2.659161 3.740571 1.466081 3.736930 4.383951 4.522613 0.000000 3.128641 2.607400 3.268727 1.541405 2.873994 3.536568 3.430423 0.000000 3.438862 2.134216 4.159164 1.102555 2.475583 2.416559 4.835063 2.163698 0.000000 2.773351 2.153569 3.108413 1.103304 3.073190 2.479701 3.579162 2.175035 1.761006 0.000000 3.361349 3.995819 2.500051 3.568919 4.438057 4.963870 1.537021 2.649582 4.562541 3.629213 0.000000 3.183857 4.143527 2.101196 3.947545 4.972524 4.755447 1.105058 3.831008 5.006262 3.474361 2.171766 0.000000 3.369322 4.627531 2.133701 4.788796 5.170165 5.394602 1.103701 4.408906 5.888136 4.670981 2.159851 1.757955 0.000000 3.565650 3.615895 3.131584 2.647750 4.097208 4.530634 2.613789 1.542234 3.459694 2.705075 1.533380 2.863325 3.530596 0.000000 3.077235 2.665317 3.291941 2.177387 2.541980 3.714881 3.590413 1.104531 2.737458 3.039663 2.767645 4.262568 4.407298 2.173761 0.000000 4.168939 3.414066 4.364508 2.141516 3.551003 4.213816 4.437118 1.101549 2.244760 2.725210 3.478325 4.746312 5.406958 2.132858 1.753381 0.000000 4.402389 5.077591 3.420149 4.542674 5.536864 6.018225 2.143927 3.531432 5.495567 4.481892 1.103205 2.490333 2.401244 2.149067 3.706516 4.182418 0.000000 3.456876 4.079393 2.756702 3.872448 4.251694 5.136587 2.161460 2.815863 4.807341 4.214018 1.103615 3.076200 2.495532 2.163747 2.486849 3.625721 1.763994 0.000000 3.830627 3.865219 3.366009 2.759650 4.571849 4.588497 2.789559 2.173640 3.528837 2.370554 2.167153 2.594878 3.771661 1.105166 3.068774 2.623991 2.562670 3.073478 0.000000 4.611265 4.567720 4.164715 3.486260 4.912281 5.498941 3.489282 2.139492 4.101476 3.607973 2.124154 3.728464 4.253249 1.102280 2.629402 2.237332 2.302044 2.546158 1.754383 0.000000 1.883138 2.693420 2.676334 4.121655 2.914214 2.723587 4.108148 4.902170 4.810865 4.391666 5.045408 4.618851 4.465018 5.433061 4.665186 5.888966 6.031395 4.970944 5.693151 6.459507 0.000000 2.801923 3.650027 3.296337 4.913772 4.159584 3.361659 4.574065 5.870036 5.600842 4.860776 5.795552 4.778937 4.858759 6.206408 5.849230 6.860774 6.677269 5.945290 6.222811 7.290961 1.526782 0.000000 2.789547 3.926208 3.044046 5.249330 4.008644 4.175254 4.218002 5.706965 6.051622 5.532593 5.233636 4.878470 4.193503 5.995398 5.306652 6.752781 6.091245 4.997503 6.370507 6.956510 1.513269 2.216908 0.000000 2.444230 2.663475 3.492618 4.191820 2.562050 2.520733 4.949191 5.069608 4.662123 4.637945 5.681248 5.494351 5.392760 5.874573 4.750329 5.944175 6.728045 5.512006 6.195737 6.854611 1.095570 2.250016 2.246877 0.000000 3.513404 4.466277 3.924967 5.859751 4.675171 4.348173 5.162920 6.615699 6.560784 5.995876 6.337100 5.589606 5.204139 6.964236 6.362614 7.636135 7.197226 6.260314 7.164711 7.996385 1.792415 1.476389 1.467561 2.356350 0.000000 3.461961 3.949959 4.117692 5.172216 4.488842 3.354812 5.401739 6.336364 5.694205 5.048989 6.577829 5.478005 5.797655 6.794037 6.412519 7.243802 7.481411 6.795852 6.706476 7.888000 2.282756 1.096533 3.213675 2.607679 2.226301 0.000000 2.766374 3.845028 2.858723 4.864417 4.547246 3.703711 3.908315 5.712945 5.679436 4.620704 5.276098 3.949199 4.143114 5.783301 5.814970 6.736670 6.049045 5.578944 5.687056 6.870288 2.170091 1.108098 2.600780 3.111991 2.203446 1.835418 0.000000 2.690292 4.081949 2.459520 5.180855 4.339034 4.489895 3.371725 5.459178 6.116815 5.341822 4.509109 4.031047 3.179915 5.463387 5.134843 6.548391 5.254506 4.355536 5.804829 6.406028 2.129396 2.588725 1.119151 3.084626 2.218121 3.682286 2.478380 0.000000 3.445346 4.421900 3.734237 5.756332 4.235960 4.768950 4.823739 6.053785 6.501536 6.204431 5.626455 5.629460 4.721865 6.427970 5.466679 7.054235 6.475279 5.179349 6.955036 7.300277 2.275796 3.220382 1.095847 2.619424 2.222778 4.126360 3.694851 1.842805 0.000000 4.431983 5.196929 4.963639 6.661263 5.266762 4.960668 6.233017 7.477114 7.257574 6.859356 7.357787 6.676141 6.264608 7.942669 7.166477 8.458305 8.239818 7.215712 8.169434 8.965042 2.581124 2.293520 2.286784 2.744450 1.091789 2.651105 3.161618 3.185313 2.652190 0.000000 C12H18 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;25;5;6;9;10;12;13;15;16;17;18;19;20;24;26;27;28;29;30/rA:30nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3568,.3132,-.0049;.1692,1.7076,-.1173;.0631,-.8391,.2518;1.6281,1.8249,.3267;.0646,2.0575,-1.1612;-.453,2.3898,.4885;1.0763,-1.8664,.5118;2.6548,1.0113,-.4857;1.9011,2.8919,.274;1.6969,1.5469,1.3922;2.3859,-1.6142,-.2522;1.2826,-1.8966,1.597;.7059,-2.8737,.2541;3.149,-.3299,.0934;2.2735,.8488,-1.5095;3.5476,1.6453,-.6058;3.0526,-2.4714,-.0579;2.1739,-1.6299,-1.3352;3.2397,-.2417,1.1914;4.1787,-.4751,-.2721;-2.2125,.4617,-.2889;-2.9637,.218,1.0177;-2.7382,-.7998,-.9388;-2.389,1.4153,-.7985;-3.8134,-.3132,-.0665;-3.3245,1.0669,1.6106;-2.4231,-.5318,1.6289;-2.1124,-1.6478,-.5621;-2.8992,-.844,-2.0218;-4.7667,.1053,-.3954; 1.7346086 0.5424666 0.4547866 -10.31799 -10.30498 -10.29511 -10.29082 -10.28989 -10.28979 -10.27648 -10.27544 -10.27462 -10.27404 -10.27066 -10.25337 -0.99348 -0.91522 -0.87558 -0.85519 -0.77447 -0.77215 -0.76398 -0.69712 -0.67925 -0.65481 -0.64864 -0.59503 -0.56996 -0.55567 -0.53605 -0.51484 -0.51303 -0.50329 -0.48910 -0.48392 -0.46489 -0.45497 -0.44745 -0.44345 -0.43719 -0.43340 -0.41959 -0.39954 -0.38963 -0.38859 -0.34980 -0.31056 -0.24019 0.02896 0.10762 0.11370 0.12309 0.13300 0.13517 0.14204 0.15518 0.15574 0.16840 0.17682 0.18061 0.18409 0.19144 0.19671 0.19820 0.20746 0.21015 0.21979 0.22175 0.23343 0.23495 0.23940 0.25144 0.26636 0.26942 0.27615 0.28044 0.28916 0.29476 0.29779 0.30789 0.31536 0.32135 0.32899 0.33457 0.34048 0.34229 0.35993 0.37075 0.37526 0.38766 0.39610 0.40251 0.40371 0.42523 0.43019 0.44304 0.45077 0.45564 0.45778 0.46582 0.46903 0.47349 0.48071 0.49295 0.49518 0.49944 0.50410 0.50576 0.50813 0.51051 0.51476 0.51811 0.52300 0.52601 0.52734 0.53090 0.53264 0.54387 0.54894 0.55266 0.55436 0.55696 0.56544 0.56939 0.57347 0.57723 0.58682 0.59185 0.60112 0.60463 0.61209 0.61820 0.63201 0.64553 0.66356 0.67269 0.69181 0.69272 0.70119 0.71316 0.74422 0.77036 0.77277 0.78401 0.79562 0.81500 0.82578 0.83624 0.86220 0.87160 0.87787 0.89048 0.90129 0.90727 0.91138 0.92178 0.93191 0.94590 0.95238 0.95930 0.97114 0.97788 0.98757 0.98949 0.99522 1.00474 1.01048 1.02177 1.02580 1.03549 1.05492 1.05915 1.06236 1.06820 1.07370 1.07689 1.08321 1.11223 1.11901 1.12215 1.13893 1.14219 1.14763 1.16038 1.16789 1.16939 1.17596 1.18304 1.18957 1.20014 1.20912 1.21310 1.22032 1.23276 1.24136 1.24544 1.24832 1.26076 1.26909 1.27788 1.28353 1.29035 1.29463 1.30360 1.31326 1.31874 1.32220 1.33092 1.34095 1.34832 1.36257 1.36424 1.37429 1.38135 1.39228 1.40746 1.41425 1.42863 1.44024 1.45390 1.45926 1.46712 1.47194 1.47721 1.49166 1.50193 1.50783 1.51625 1.52482 1.52998 1.53641 1.53915 1.54619 1.55698 1.56387 1.56935 1.57605 1.58843 1.59130 1.59830 1.61453 1.62532 1.63076 1.64465 1.65041 1.66012 1.67195 1.68385 1.68943 1.70006 1.70211 1.71461 1.71611 1.72784 1.74068 1.76204 1.77110 1.77680 1.78567 1.80745 1.81160 1.82614 1.82882 1.84487 1.86842 1.89493 1.89966 1.91212 1.91490 1.94906 1.97739 1.99294 2.00147 2.01056 2.03335 2.05152 2.10464 2.12586 2.14843 2.16690 2.18454 2.19283 2.20788 2.21556 2.23647 2.24161 2.25576 2.26623 2.33098 2.35268 2.35741 2.36675 2.39375 2.43600 2.44450 2.46596 2.48698 2.50251 2.51474 2.54751 2.56311 2.56648 2.57981 2.59342 2.60083 2.60920 2.62549 2.62814 2.63935 2.64957 2.65419 2.67269 2.68119 2.69501 2.70746 2.71596 2.72244 2.73647 2.74162 2.74895 2.75880 2.76792 2.78885 2.80071 2.81229 2.81456 2.83234 2.83789 2.84307 2.85995 2.86913 2.87314 2.87717 2.89112 2.89875 2.91480 2.91748 2.92942 2.94114 2.95023 2.96587 2.97939 2.98477 3.00293 3.01999 3.03146 3.03730 3.04851 3.05863 3.08167 3.08705 3.09963 3.11430 3.11715 3.11963 3.13185 3.14398 3.14982 3.15567 3.15770 3.17183 3.17869 3.18475 3.18882 3.19646 3.19944 3.21357 3.21627 3.22015 3.23012 3.23262 3.24197 3.25599 3.26146 3.26509 3.27991 3.28425 3.28521 3.29283 3.29922 3.31396 3.32281 3.33081 3.34104 3.35000 3.35181 3.36400 3.37340 3.37417 3.38951 3.40355 3.41134 3.42451 3.43185 3.44123 3.44687 3.45251 3.46742 3.47570 3.49588 3.50573 3.51748 3.51959 3.53775 3.54620 3.55696 3.56447 3.57045 3.58765 3.59419 3.60782 3.61588 3.62283 3.63678 3.64584 3.65537 3.66282 3.66981 3.68555 3.69766 3.70192 3.70692 3.72623 3.72864 3.73369 3.74204 3.75480 3.75906 3.76977 3.77155 3.77909 3.79000 3.79994 3.80556 3.80964 3.82385 3.83535 3.84825 3.85210 3.85751 3.87645 3.88523 3.89948 3.90659 3.91147 3.92499 3.92878 3.93510 3.95618 3.96173 3.96804 3.97606 3.98399 3.99486 4.00956 4.01338 4.02235 4.02895 4.04068 4.05215 4.05793 4.06494 4.07382 4.08533 4.10077 4.10296 4.10894 4.11751 4.14055 4.14218 4.15356 4.15583 4.16608 4.17266 4.18580 4.19499 4.20412 4.20873 4.21244 4.22303 4.23779 4.24458 4.25212 4.25552 4.26588 4.26952 4.27783 4.29152 4.29352 4.30454 4.31538 4.32384 4.32937 4.33416 4.34594 4.35758 4.36270 4.36622 4.37668 4.38268 4.38320 4.39959 4.41332 4.42153 4.43397 4.44565 4.45923 4.47609 4.48850 4.49958 4.51147 4.52483 4.53177 4.54158 4.55013 4.57235 4.58347 4.60232 4.61709 4.62077 4.63473 4.65104 4.66608 4.67972 4.68447 4.71163 4.72293 4.73195 4.73996 4.74255 4.75121 4.77711 4.77966 4.79732 4.82718 4.83448 4.84376 4.85675 4.86004 4.88160 4.88584 4.90469 4.92282 4.92602 4.93592 4.95006 4.96070 4.96490 4.97427 4.99146 4.99951 5.02906 5.03356 5.05967 5.06290 5.07083 5.09028 5.09300 5.11396 5.12232 5.13259 5.15123 5.15464 5.17082 5.19567 5.20945 5.22485 5.23402 5.24820 5.28001 5.29424 5.31181 5.32530 5.35575 5.37024 5.39306 5.39746 5.41627 5.44755 5.45623 5.47782 5.49037 5.50465 5.51211 5.52616 5.53412 5.53481 5.54773 5.55499 5.56653 5.57919 5.59872 5.61179 5.61950 5.62871 5.64093 5.64497 5.65905 5.66406 5.67863 5.70154 5.74504 5.76103 5.76794 5.77640 5.79035 5.82009 5.82944 5.85181 5.86333 5.88580 5.91551 5.92179 5.93402 5.98523 22.88651 23.17941 23.29581 23.33011 23.42078 23.42790 23.48940 23.50971 23.52098 23.53939 23.62308 23.74898 -10.31659 -10.30915 -10.29513 -10.29080 -10.29005 -10.28906 -10.27615 -10.27554 -10.27463 -10.27404 -10.27309 -10.24890 -0.99769 -0.91397 -0.87490 -0.85277 -0.77504 -0.77278 -0.76070 -0.70053 -0.67903 -0.65610 -0.65008 -0.59616 -0.56783 -0.55385 -0.53571 -0.51558 -0.51185 -0.50407 -0.48924 -0.48419 -0.46275 -0.45432 -0.44799 -0.44452 -0.43959 -0.43489 -0.41956 -0.39942 -0.38907 -0.38815 -0.35172 -0.30907 -0.23067 0.02159 0.10780 0.11372 0.12404 0.13271 0.13549 0.14229 0.15550 0.15612 0.16878 0.17715 0.18085 0.18454 0.19119 0.19672 0.19815 0.20769 0.21029 0.22002 0.22213 0.23304 0.23511 0.23986 0.25245 0.26654 0.26916 0.27576 0.28046 0.28917 0.29552 0.29803 0.30829 0.31473 0.32203 0.32884 0.33438 0.33959 0.34247 0.35961 0.37046 0.37455 0.38640 0.39466 0.40203 0.40343 0.42489 0.43063 0.44360 0.45096 0.45624 0.45855 0.46579 0.46889 0.47304 0.48173 0.49305 0.49498 0.49994 0.50449 0.50546 0.50772 0.51065 0.51492 0.51816 0.52360 0.52581 0.52706 0.53020 0.53289 0.54470 0.54974 0.55284 0.55447 0.55674 0.56551 0.56962 0.57364 0.57763 0.58807 0.59193 0.60109 0.60619 0.61095 0.61841 0.63221 0.64612 0.66413 0.67333 0.69170 0.69309 0.70128 0.71339 0.74426 0.77076 0.77326 0.78413 0.79619 0.81511 0.82676 0.83638 0.86271 0.87209 0.87781 0.89046 0.90139 0.90712 0.91173 0.92132 0.93212 0.94562 0.95232 0.95815 0.97131 0.97698 0.98689 0.98982 0.99539 1.00473 1.00979 1.02132 1.02572 1.03567 1.05420 1.05929 1.06262 1.06775 1.07359 1.07662 1.08382 1.11204 1.11942 1.12172 1.13910 1.14113 1.14711 1.16077 1.16786 1.16984 1.17581 1.18226 1.18878 1.20017 1.20925 1.21256 1.21943 1.23262 1.24048 1.24530 1.24845 1.26079 1.26882 1.27796 1.28346 1.28980 1.29435 1.30338 1.31351 1.31947 1.32250 1.33060 1.34140 1.34898 1.36239 1.36470 1.37466 1.38129 1.39257 1.40720 1.41428 1.42873 1.44118 1.45373 1.45947 1.46642 1.47183 1.47722 1.49163 1.50224 1.50785 1.51656 1.52519 1.52970 1.53608 1.53967 1.54700 1.55685 1.56260 1.56942 1.57473 1.58919 1.59168 1.59774 1.61454 1.62522 1.63075 1.64497 1.65133 1.66048 1.67038 1.68345 1.68960 1.69952 1.70200 1.71388 1.71644 1.72792 1.74190 1.76159 1.77036 1.77724 1.78593 1.80748 1.81178 1.82630 1.83024 1.84494 1.86846 1.89727 1.90010 1.91283 1.91490 1.94860 1.97871 1.99295 2.00132 2.00989 2.03389 2.05386 2.10533 2.12452 2.14996 2.16649 2.18542 2.19276 2.20762 2.21493 2.23491 2.24122 2.25558 2.26518 2.33103 2.35305 2.35720 2.36716 2.39368 2.43611 2.44437 2.46753 2.48603 2.50285 2.51532 2.54795 2.56252 2.56703 2.58071 2.59356 2.60088 2.60944 2.62567 2.62840 2.63975 2.64988 2.65578 2.67297 2.68166 2.69450 2.70731 2.71609 2.72270 2.73601 2.74087 2.74844 2.76062 2.76872 2.78851 2.80073 2.81037 2.81357 2.83221 2.83814 2.84233 2.85961 2.86875 2.87347 2.87622 2.89139 2.89836 2.91431 2.91836 2.93065 2.94320 2.94898 2.96728 2.97949 2.98719 3.00405 3.02158 3.03180 3.03740 3.04901 3.05981 3.08169 3.08667 3.09892 3.11377 3.11755 3.11838 3.13217 3.14538 3.14941 3.15510 3.15747 3.17105 3.17912 3.18527 3.18907 3.19702 3.20003 3.21210 3.21606 3.22030 3.22916 3.23277 3.24220 3.25620 3.26061 3.26528 3.28002 3.28365 3.28498 3.29199 3.29874 3.31365 3.32321 3.33078 3.34109 3.35013 3.35192 3.36397 3.37330 3.37494 3.38925 3.40372 3.41137 3.42326 3.43149 3.44025 3.44644 3.45257 3.46854 3.47577 3.49658 3.50547 3.51783 3.51985 3.53835 3.54821 3.55755 3.56466 3.57186 3.58879 3.59413 3.60799 3.61568 3.62351 3.63647 3.64615 3.65565 3.66301 3.66956 3.68606 3.69704 3.70167 3.70723 3.72598 3.72872 3.73362 3.74194 3.75461 3.75833 3.76979 3.77116 3.77956 3.78976 3.79964 3.80507 3.80969 3.82358 3.83563 3.84720 3.85131 3.85784 3.87657 3.88447 3.89963 3.90670 3.91144 3.92559 3.92933 3.93531 3.95635 3.96124 3.96814 3.97628 3.98359 3.99415 4.00937 4.01322 4.02130 4.02892 4.04072 4.05068 4.05750 4.06243 4.07451 4.08558 4.10118 4.10236 4.10928 4.11705 4.13988 4.14217 4.15414 4.15614 4.16613 4.17244 4.18625 4.19441 4.20467 4.20876 4.21261 4.22233 4.23716 4.24450 4.25173 4.25598 4.26578 4.26987 4.27799 4.29148 4.29344 4.30446 4.31517 4.32361 4.32872 4.33401 4.34630 4.35689 4.36228 4.36632 4.37636 4.38301 4.38353 4.39968 4.41400 4.42155 4.43396 4.44519 4.45871 4.47587 4.48834 4.49939 4.51174 4.52520 4.52981 4.54125 4.55009 4.57166 4.58353 4.60179 4.61693 4.62059 4.63440 4.65020 4.66560 4.67956 4.68464 4.71134 4.72330 4.73183 4.74023 4.74213 4.75097 4.77694 4.77945 4.79678 4.82729 4.83412 4.84243 4.85628 4.85953 4.88097 4.88607 4.90427 4.92279 4.92558 4.93432 4.95030 4.96085 4.96420 4.97448 4.99115 4.99954 5.02869 5.03401 5.05752 5.06227 5.07110 5.08858 5.09304 5.11403 5.12275 5.13310 5.15145 5.15399 5.17081 5.19592 5.20999 5.22554 5.23425 5.24869 5.28008 5.29376 5.31185 5.32564 5.35546 5.36967 5.39341 5.39624 5.41587 5.44770 5.45639 5.47684 5.49071 5.50540 5.51205 5.52633 5.53432 5.53496 5.54798 5.55515 5.56674 5.57961 5.59894 5.61140 5.62000 5.62862 5.64023 5.64485 5.65910 5.66418 5.67843 5.70195 5.74533 5.75999 5.76808 5.77689 5.79073 5.82050 5.82999 5.85214 5.86301 5.88618 5.91563 5.92077 5.93450 5.98696 22.88567 23.17313 23.29757 23.33021 23.42080 23.42831 23.48951 23.50972 23.52146 23.53959 23.62406 23.75190 1-A. -0.2321 1.0879 -0.3951 1.1804 -72.0324 -74.0731 -74.8588 -4.0822 1.8962 0.0132 1.6224 -0.4183 -1.2041 -4.0822 1.8962 0.0132 -4.7511 2.5269 -1.6528 4.6689 12.8364 -6.4927 -2.1346 0.6965 0.2602 -3.2558 -2545.5319 -784.9469 -263.3997 -58.1152 25.0940 -12.6264 -0.8403 9.3397 1.8016 -571.4816 -471.0157 -177.8301 7.5184 0.5674 -5.0155 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= 698 698 698 698 698 MxSgAt= 30 MxSgA2= 30. 1 open 1 0 1 -467.733544105750 -467.818683141466 -0.085139035716 -467.909452993522 -0.090769852056 -467.920252045581 -0.010799052058 -467.922469506904 -0.002217461324 -467.923505345487 -0.001035838583 -467.924345544017 -0.000840198529 -467.924815925833 -0.000470381816 -467.925167070971 -0.000351145138 -467.925349594093 -0.000182523122 -467.925431224631 -0.000081630538 -467.925463222568 -0.000031997937 -467.925473274205 -0.000010051637 -467.925472579981 0.000000694225 -467.925475305366 -0.000002725386 -467.925482268004 -0.000006962638 -467.925482297719 -0.000000029715 -467.925482301956 -0.000000004237 -467.925482304344 -0.000000002388 -467.925482304995 -0.000000000651 -467.925482305568 -0.000000000573 -467.925482305883 -0.000000000314 -467.925482306074 -0.000000000191 -467.925482306212 -0.000000000137 -467.925482306314 -0.000000000102 -467.925482306508 -0.000000000194 -467.925482306750 -0.000000000243 -467.925482306815 -0.000000000064 -467.925482306811 0.000000000003 -467.925482307 29 0.1908 4.650318975835e+02 -2.469178910411e+03 8.435655038786e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 64424509440 LenX= 64423472042 LenY= 64422978536 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. 0.1908 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 C C C C H H C C H H C H H C H H H H H H C C C H C H H H H H 13 13 13 13 1 1 13 13 1 1 13 1 1 13 1 1 1 1 1 1 13 13 13 1 13 1 1 1 1 1 -0.06381 0.03137 0.05553 -0.00662 -0.00131 -0.00145 -0.00409 -0.00019 -0.00025 0.00004 0.01502 0.00161 0.00713 -0.00042 0.00004 0.00023 0.00068 -0.00024 0.00003 0.00000 -0.03070 0.00482 0.00855 -0.00072 -0.02125 -0.00054 -0.00553 -0.00627 -0.00053 0.00504 -35.86769 17.63199 31.21171 -3.72016 -2.93551 -3.23369 -2.29807 -0.10440 -0.54796 0.09291 8.44411 3.60102 15.92480 -0.23484 0.08343 0.52454 1.51470 -0.53298 0.06057 0.00324 -17.25695 2.70689 4.80707 -1.60357 -11.94702 -1.20885 -12.35565 -14.00360 -1.19407 11.26530 -12.79848 6.29153 11.13712 -1.32745 -1.04746 -1.15386 -0.82001 -0.03725 -0.19553 0.03315 3.01307 1.28493 5.68236 -0.08380 0.02977 0.18717 0.54048 -0.19018 0.02161 0.00116 -6.15771 0.96589 1.71528 -0.57219 -4.26299 -0.43135 -4.40880 -4.99683 -0.42607 4.01974 -11.96417 5.88140 10.41111 -1.24091 -0.97918 -1.07864 -0.76655 -0.03482 -0.18278 0.03099 2.81665 1.20117 5.31194 -0.07833 0.02783 0.17497 0.50525 -0.17778 0.02020 0.00108 -5.75630 0.90292 1.60347 -0.53489 -3.98510 -0.40323 -4.12140 -4.67110 -0.39830 3.75770 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 -0.108877 -0.012891 0.208572 -0.004058 -0.002184 -0.000930 0.012198 0.000122 -0.000217 -0.000761 0.015076 0.000810 -0.002910 0.002051 -0.000331 0.000126 0.001400 0.000480 0.001403 0.000937 0.164930 -0.008016 -0.013915 -0.001181 0.097754 0.001760 -0.000546 0.003548 0.001178 -0.015807 0.104477 0.032129 -0.065902 0.003805 0.000285 0.001501 -0.003896 0.000645 0.000528 0.001675 -0.012037 -0.001736 0.006690 -0.000775 0.000280 0.000183 0.000056 -0.002409 -0.000643 -0.000308 -0.087810 0.006316 0.004155 0.003694 -0.206104 0.000009 0.001927 -0.002729 0.002073 -0.001155 0.004401 -0.019239 -0.142670 0.000253 0.001898 -0.000571 -0.008302 -0.000767 -0.000311 -0.000914 -0.003039 0.000926 -0.003780 -0.001276 0.000052 -0.000310 -0.001456 0.001929 -0.000760 -0.000629 -0.077120 0.001700 0.009760 -0.002513 0.108350 -0.001769 -0.001381 -0.000819 -0.003251 0.016962 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 -0.007645 0.016940 0.258219 -0.000478 -0.000187 -0.001652 -0.006679 0.001340 0.000243 0.001029 0.000496 -0.002425 -0.003667 0.000970 0.000798 0.000576 -0.001759 -0.000694 0.000826 0.000414 -0.016819 -0.014122 -0.017229 -0.006404 -0.210209 -0.001547 -0.000367 0.005114 -0.000190 0.007777 -0.022527 -0.002004 0.023506 -0.001280 0.000559 -0.001325 0.004778 -0.000557 0.000100 0.000101 -0.014916 0.002907 -0.000378 -0.000529 -0.000714 -0.000147 -0.000540 -0.002378 0.000815 -0.000252 0.028609 0.002913 0.008425 0.003525 0.100356 -0.001096 -0.006883 0.006032 0.003359 -0.008881 -0.017385 -0.006027 0.032319 -0.000524 -0.001412 0.001306 -0.000566 -0.000496 -0.000034 0.000923 -0.000220 -0.002858 0.000092 -0.000352 -0.000935 -0.000203 -0.000393 0.000490 0.000380 -0.000028 0.002905 0.001451 -0.006936 -0.005355 0.193419 -0.003637 0.000656 -0.000495 -0.002347 0.015440 0.9797 0.0498 0.1941 -0.1996 0.1557 0.9674 -0.0179 0.9866 -0.1625 -0.1137 0.0063 0.1075 -15.261 0.839 14.423 -5.446 0.299 5.146 -5.091 0.28 4.811 1 C 13 0.0281 0.1059 0.994 0.9486 -0.3163 0.0069 0.3151 0.9427 -0.1094 -0.0199 -0.0186 0.0385 -2.675 -2.49 5.165 -0.955 -0.888 1.843 -0.892 -0.83 1.723 2 C 13 -0.495 0.8471 -0.1932 -0.1607 0.1293 0.9785 0.8539 0.5154 0.0721 -0.2242 -0.1423 0.3664 -30.08 -19.09 49.17 -10.733 -6.812 17.545 -10.034 -6.368 16.401 3 C 13 0.9603 0.0727 0.2693 -0.2762 0.1133 0.9544 -0.0389 0.9909 -0.1289 -0.0045 6.0E-4 0.0039 -0.598 0.075 0.522 -0.213 0.027 0.186 -0.199 0.025 0.174 4 C 13 0.991 -0.0014 -0.1337 0.0674 0.8688 0.4905 0.1155 -0.4951 0.8611 -0.0023 -5.0E-4 0.0028 -1.205 -0.281 1.486 -0.43 -0.1 0.53 -0.402 -0.094 0.496 5 H 1 0.8227 0.1788 0.5396 -0.344 -0.5992 0.7229 -0.4526 0.7804 0.4314 -0.0022 -0.001 0.0032 -1.152 -0.546 1.697 -0.411 -0.195 0.606 -0.384 -0.182 0.566 6 H 1 -0.2757 -0.2314 0.933 0.2576 0.9173 0.3036 0.9261 -0.324 0.1933 -0.0096 -0.006 0.0155 -1.285 -0.8 2.084 -0.458 -0.285 0.744 -0.429 -0.267 0.695 7 C 13 0.6736 -0.3324 0.6601 -0.4002 0.5868 0.704 0.6213 0.7384 -0.2622 -0.0011 -9.0E-4 0.0019 -0.146 -0.116 0.261 -0.052 -0.041 0.093 -0.049 -0.039 0.087 8 C 13 -0.6408 0.194 0.7428 0.7131 -0.2079 0.6695 0.2843 0.9587 -0.0051 -4.0E-4 -2.0E-4 6.0E-4 -0.217 -0.104 0.32 -0.077 -0.037 0.114 -0.072 -0.035 0.107 9 H 1 0.5773 -0.4097 0.7063 0.7536 -0.0656 -0.654 0.3143 0.9099 0.2708 -0.0014 -9.0E-4 0.0023 -0.729 -0.5 1.23 -0.26 -0.179 0.439 -0.243 -0.167 0.41 10 H 1 -0.054 0.9964 -0.065 0.4876 0.0831 0.8691 0.8714 0.0152 -0.4903 -0.012 -0.0114 0.0235 -1.617 -1.534 3.15 -0.577 -0.547 1.124 -0.539 -0.512 1.051 11 C 13 0.2065 0.8838 0.4199 0.7623 0.1237 -0.6353 0.6134 -0.4512 0.6482 -0.0037 -0.002 0.0057 -1.953 -1.07 3.023 -0.697 -0.382 1.079 -0.651 -0.357 1.008 12 H 1 0.8195 0.2681 0.5064 -0.4748 -0.1771 0.8621 -0.3208 0.947 0.0178 -0.0043 -0.0036 0.0079 -2.318 -1.916 4.234 -0.827 -0.684 1.511 -0.773 -0.639 1.412 13 H 1 0.012 0.445 0.8954 -0.3409 0.8437 -0.4147 0.94 0.3003 -0.1618 -0.0015 -0.001 0.0025 -0.196 -0.133 0.329 -0.07 -0.048 0.117 -0.065 -0.045 0.11 14 C 13 0.8819 -0.3266 0.3399 -0.033 0.6765 0.7357 0.4702 0.6601 -0.5858 -9.0E-4 -8.0E-4 0.0017 -0.481 -0.414 0.895 -0.172 -0.148 0.319 -0.161 -0.138 0.299 15 H 1 -0.5989 0.6897 0.407 0.4417 -0.1395 0.8863 0.668 0.7105 -0.2211 -4.0E-4 -4.0E-4 8.0E-4 -0.233 -0.187 0.42 -0.083 -0.067 0.15 -0.078 -0.063 0.14 16 H 1 0.3807 0.4856 0.7869 0.4126 0.6724 -0.6146 0.8276 -0.5586 -0.0556 -0.002 -7.0E-4 0.0026 -1.046 -0.354 1.4 -0.373 -0.126 0.5 -0.349 -0.118 0.467 17 H 1 0.2358 0.9716 0.0188 0.7679 -0.1982 0.6092 -0.5956 0.1292 0.7928 -0.0026 -0.0012 0.0038 -1.37 -0.655 2.025 -0.489 -0.234 0.723 -0.457 -0.218 0.676 18 H 1 -0.1018 -0.5253 0.8448 -0.4377 0.7863 0.4362 0.8934 0.3253 0.3099 -0.0011 -9.0E-4 0.002 -0.584 -0.476 1.06 -0.208 -0.17 0.378 -0.195 -0.159 0.354 19 H 1 0.1883 -0.1398 0.9721 -0.2543 0.9491 0.1858 0.9486 0.2822 -0.1432 -7.0E-4 -4.0E-4 0.0011 -0.359 -0.226 0.586 -0.128 -0.081 0.209 -0.12 -0.076 0.195 20 H 1 0.1049 0.9083 -0.405 -0.0781 0.4135 0.9071 0.9914 -0.0636 0.1143 -0.091 -0.0783 0.1693 -12.218 -10.502 22.72 -4.36 -3.747 8.107 -4.075 -3.503 7.578 21 C 13 0.8408 0.5144 -0.1687 0.1321 0.1073 0.9854 -0.525 0.8508 -0.0222 -0.0172 0.0022 0.015 -2.314 0.302 2.012 -0.826 0.108 0.718 -0.772 0.101 0.671 22 C 13 0.8651 0.4886 -0.113 -0.2333 0.5915 0.7718 -0.444 0.6414 -0.6257 -0.0247 0.0019 0.0228 -3.321 0.255 3.066 -1.185 0.091 1.094 -1.108 0.085 1.023 23 C 13 0.5124 0.6619 0.5471 -0.6904 -0.0615 0.7209 -0.5108 0.7471 -0.4254 -0.0057 -0.0054 0.0111 -3.036 -2.898 5.934 -1.083 -1.034 2.117 -1.013 -0.967 1.979 24 H 1 0.4198 0.8195 -0.3902 -0.0482 0.4494 0.892 0.9063 -0.3557 0.2281 -0.4059 0.2004 0.2055 -54.465 26.888 27.577 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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)|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)|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) GINC-MOLSCI-D140-105 FOO 20-Jun-2026 0 Title Card Required 0 1 Version=ES64L-G16RevC.02 State=1-A HF=-467.9254823 S2=0.190767 S2-1=0. S2A=0.005643 RMSD=3.464e-09 Dipole=-0.0913017,0.4279932,-0.1554497 Quadrupole=1.206184,-0.3110003,-0.8951837,-3.0350266,1.4097979,0.009783 PG=C01 [X(C12H18)] 0 -0.356834 0.313157 -0.004918 0 0.169222 1.707619 -0.117265 0 0.063128 -0.839084 0.251787 0 1.628137 1.824944 0.326689 0 0.064575 2.057504 -1.161154 0 -0.452982 2.389777 0.488489 0 1.07628 -1.866377 0.511758 0 2.654775 1.011334 -0.485705 0 1.901085 2.891877 0.273964 0 1.696853 1.54686 1.392159 0 2.38593 -1.614212 -0.252221 0 1.282604 -1.896632 1.596962 0 0.70593 -2.873655 0.2541 0 3.148975 -0.329872 0.093449 0 2.273496 0.848798 -1.50952 0 3.547576 1.645281 -0.605817 0 3.052602 -2.471438 -0.057869 0 2.173941 -1.629933 -1.33517 0 3.239661 -0.2417 1.191353 0 4.1787 -0.475084 -0.272067 0 -2.212503 0.461652 -0.288908 0 -2.963722 0.217952 1.017746 0 -2.73817 -0.799835 -0.93876 0 -2.389024 1.415311 -0.798466 0 -3.813404 -0.313209 -0.06652 0 -3.324527 1.06693 1.61057 0 -2.423112 -0.53178 1.628912 0 -2.112396 -1.647777 -0.562063 0 -2.899175 -0.844014 -2.021814 0 -4.766688 0.105266 -0.395354