Gaussian 16 20-Jun-2026 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 28 28 39 39 562 (5D, 7F) def2TZVPP 78 C1[X(C10H18)] UwB97XD def2TZVPP Stability #p uwb97xd/def2TZVPP stable=opt guess=(mix,always) Int=UltraFine 120.107 0 1 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;25;5;6;9;10;12;13;15;16;17;18;19;20;22;23;24;26;27;28/rA:28nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7562,-.0217,-.171;.4772,1.4504,-.1181;.0288,-1.0399,-.3133;-.9713,1.8047,-.4569;.7306,1.826,.8908;1.1578,1.9795,-.8078;-1.1459,-1.901,-.4093;-2.0509,1.2571,.4999;-1.0426,2.9045,-.4749;-1.1863,1.4723,-1.4869;-2.318,-1.3751,.4369;-1.4563,-1.9764,-1.4666;-.9116,-2.9331,-.0909;-2.8537,.0129,.0668;-1.6079,1.0765,1.4954;-2.7868,2.0622,.6526;-3.1433,-2.1012,.3479;-2.0183,-1.3771,1.4988;-3.0375,.0572,-1.022;-3.8491,.0943,.533;2.6129,-.2347,.0323;2.6774,-1.3165,.0869;2.8523,.2514,-.9123;2.6612,.3318,.9614;4.7722,-.2287,.2564;5.1246,-.8018,-.607;5.0545,.8291,.2393;4.9365,-.7222,1.2196; /opt/g16/c02-avx2/g16/g16 /opt/g16/c02-avx2/g16/l1.exe "/fast/scratch/foo/job_820_A-TS-cyclooctyne-fo_tight_redo_stableSP/Gau-13713.inp" -scrdir="/fast/scratch/foo/job_820_A-TS-cyclooctyne-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 12 12 12 12 1 1 12 12 1 1 12 1 1 12 1 1 1 1 1 1 12 1 1 1 12 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 1.0078250 1.0078250 1.0078250 12.0000000 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 1 1 1 0 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 630 A 562 A 816 630 524.1501014782 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 -0.0195550986 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 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;25;5;6;9;10;12;13;15;16;17;18;19;20;22;23;24;26;27;28/rA:28nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7562,-.0217,-.171;.4772,1.4504,-.1181;.0288,-1.0399,-.3133;-.9713,1.8047,-.4569;.7306,1.826,.8908;1.1578,1.9795,-.8078;-1.1459,-1.901,-.4093;-2.0509,1.2571,.4999;-1.0426,2.9045,-.4749;-1.1863,1.4723,-1.4869;-2.318,-1.3751,.4369;-1.4563,-1.9764,-1.4666;-.9116,-2.9331,-.0909;-2.8537,.0129,.0668;-1.6079,1.0766,1.4954;-2.7868,2.0622,.6526;-3.1433,-2.1012,.3479;-2.0183,-1.3771,1.4988;-3.0375,.0572,-1.0221;-3.8491,.0943,.533;2.6129,-.2347,.0323;2.6774,-1.3165,.0869;2.8523,.2514,-.9122;2.6612,.3318,.9614;4.7722,-.2287,.2564;5.1246,-.8018,-.607;5.0545,.8291,.2393;4.9365,-.7222,1.2196; 0.000000 1.499174 0.000000 1.259434 2.537853 0.000000 2.530151 1.529269 3.018712 0.000000 2.131231 1.105938 3.186859 2.170998 0.000000 2.138093 1.104044 3.261285 2.164915 1.758211 0.000000 2.684560 3.735135 1.459703 3.710113 4.370649 4.530378 0.000000 3.156818 2.609759 3.203593 1.542991 2.865906 3.539476 3.408733 0.000000 3.448248 2.133459 4.090514 1.102255 2.484389 2.410029 4.807056 2.163477 0.000000 2.781545 2.154413 3.027429 1.103397 3.074549 2.492617 3.541533 2.177397 1.759491 0.000000 3.413535 4.013074 2.486505 3.567018 4.443825 4.988387 1.538287 2.646517 4.557742 3.617975 0.000000 3.224086 4.159300 2.100643 3.943493 4.979794 4.787121 1.104501 3.830946 4.997756 3.459353 2.174224 0.000000 3.356255 4.598300 2.125552 4.752266 5.129340 5.378650 1.105189 4.382361 5.851656 4.629482 2.164213 1.761941 0.000000 3.617943 3.632606 3.092254 2.651067 4.100483 4.552448 2.608905 1.542769 3.454669 2.706300 1.533191 2.874246 3.532103 0.000000 3.093864 2.662846 3.229485 2.178738 2.529002 3.710687 3.564702 1.104522 2.746419 3.037815 2.763227 4.256378 4.367894 2.173582 0.000000 4.192126 3.409150 4.299286 2.143218 3.533363 4.207104 4.418960 1.101357 2.241191 2.736229 3.475850 4.750940 5.387229 2.132431 1.752610 0.000000 4.449707 5.093031 3.409662 4.541038 5.543024 6.040456 2.145431 3.534778 5.490594 4.468374 1.102817 2.480687 2.421796 2.152284 3.711106 4.189721 0.000000 3.510478 4.103246 2.754640 3.878757 4.264564 5.164781 2.162458 2.817467 4.814496 4.210206 1.103374 3.077074 2.484564 2.163519 2.487757 3.624290 1.764780 0.000000 3.888786 3.887344 3.332893 2.764454 4.581080 4.619701 2.790698 2.174717 3.519396 2.376060 2.167402 2.614021 3.785244 1.105087 3.069264 2.624395 2.558601 3.074161 0.000000 4.660216 4.580363 4.128014 3.490970 4.909205 5.515486 3.489409 2.141630 4.097485 3.615158 2.124254 3.743163 4.264132 1.102122 2.629419 2.239516 2.313520 2.539532 1.754503 0.000000 1.879922 2.724551 2.728643 4.152730 2.920063 2.779526 4.135301 4.918917 4.845042 4.433520 5.077248 4.673225 4.440610 5.472384 4.655669 5.900648 6.059512 4.990404 5.755353 6.489696 0.000000 2.331130 3.540966 2.692910 4.832273 3.783132 3.738099 3.899468 5.399216 5.654281 5.018259 5.008017 4.465036 3.940318 5.688722 5.106321 6.449309 5.879174 4.903779 5.981385 6.692100 1.085127 0.000000 2.240048 2.776578 3.162064 4.152153 3.198797 2.422519 4.568608 5.200748 4.732931 4.258116 5.585556 4.882105 4.998309 5.794378 5.135312 6.126003 6.562818 5.673505 5.894057 6.857285 1.088974 1.867446 0.000000 2.244133 2.680685 3.230429 4.168462 2.442346 2.846957 4.621492 4.824251 4.732822 4.700853 5.289708 5.308148 4.952939 5.596112 4.366342 5.724548 6.323595 5.010681 6.040220 6.528643 1.089187 1.865959 1.885078 0.000000 4.043981 4.626678 4.845878 6.134442 4.578098 4.367190 6.185821 6.987292 6.645543 6.437103 7.184588 6.694611 6.304012 7.632141 6.629067 7.908472 8.134514 6.998139 7.918810 8.631753 2.170889 2.366506 2.298282 2.295109 0.000000 4.458861 5.187415 5.109784 6.631470 5.334448 4.848844 6.369205 7.546698 7.196403 6.765596 7.537290 6.739937 6.422184 8.048078 7.298959 8.507618 8.423678 7.469044 8.217637 9.090049 2.653084 2.595210 2.523002 3.132613 1.094611 0.000000 4.400817 4.633013 5.390340 6.143832 4.484901 4.195703 6.805816 7.123063 6.480090 6.506979 7.697475 7.291852 7.060965 7.952094 6.784261 7.948410 8.706431 7.515190 8.225976 8.938630 2.671251 3.205808 2.551307 2.548830 1.094877 1.838753 0.000000 4.460822 5.137496 5.151283 6.640589 4.928575 5.068283 6.406130 7.297904 7.195332 7.044790 7.325740 7.046723 6.387939 7.909282 6.792652 8.229410 8.242841 6.991143 8.319629 8.850049 2.654437 2.596058 3.136265 2.520780 1.094655 1.838003 1.838803 0.000000 C10H18 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 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;25;5;6;9;10;12;13;15;16;17;18;19;20;22;23;24;26;27;28/rA:28nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7562,-.0217,-.171;.4772,1.4504,-.1181;.0288,-1.0399,-.3133;-.9713,1.8047,-.4569;.7306,1.826,.8908;1.1578,1.9795,-.8078;-1.1459,-1.901,-.4093;-2.0509,1.2571,.4999;-1.0426,2.9045,-.4749;-1.1863,1.4723,-1.4869;-2.318,-1.3751,.4369;-1.4563,-1.9764,-1.4666;-.9116,-2.9331,-.0909;-2.8537,.0129,.0668;-1.6079,1.0766,1.4954;-2.7868,2.0622,.6526;-3.1433,-2.1012,.3479;-2.0183,-1.3771,1.4988;-3.0375,.0572,-1.0221;-3.8491,.0943,.533;2.6129,-.2347,.0323;2.6774,-1.3165,.0869;2.8523,.2514,-.9122;2.6612,.3318,.9614;4.7722,-.2287,.2564;5.1246,-.8018,-.607;5.0545,.8291,.2393;4.9365,-.7222,1.2196; 2.1201773 0.6409803 0.5211594 -10.30083 -10.29310 -10.29150 -10.28504 -10.28034 -10.27994 -10.27876 -10.27843 -10.27039 -10.26495 -0.92461 -0.88350 -0.86671 -0.80155 -0.77302 -0.76338 -0.71552 -0.68473 -0.66015 -0.57802 -0.56110 -0.54271 -0.52607 -0.52137 -0.50766 -0.50210 -0.48733 -0.47385 -0.46841 -0.45942 -0.45409 -0.45129 -0.42658 -0.40554 -0.39617 -0.39449 -0.38216 -0.32152 -0.24275 0.02345 0.10147 0.11188 0.12200 0.13188 0.13407 0.14820 0.16285 0.17270 0.17347 0.18003 0.18571 0.19056 0.19396 0.19668 0.20573 0.20706 0.21305 0.21731 0.23474 0.23590 0.24946 0.26181 0.27055 0.28183 0.28947 0.29364 0.30471 0.30667 0.31208 0.32170 0.32955 0.33187 0.34198 0.34846 0.35626 0.36719 0.37941 0.38199 0.39586 0.40622 0.42229 0.42425 0.42808 0.43904 0.45217 0.45804 0.46461 0.47474 0.48447 0.48592 0.49274 0.50101 0.50492 0.50886 0.51330 0.51687 0.51942 0.52566 0.52873 0.53987 0.54078 0.54549 0.54910 0.55416 0.55912 0.56658 0.56687 0.57551 0.58092 0.58569 0.59263 0.59947 0.60779 0.62088 0.63629 0.64496 0.65285 0.67160 0.67792 0.69467 0.70584 0.73606 0.74737 0.76331 0.76702 0.78294 0.79001 0.81652 0.83811 0.84300 0.85253 0.86523 0.88229 0.89143 0.89538 0.89926 0.92088 0.92451 0.93174 0.93746 0.96428 0.97138 0.98003 0.98739 0.99567 0.99958 1.00567 1.00949 1.01425 1.02980 1.04324 1.05023 1.06111 1.06784 1.08339 1.09291 1.10222 1.11434 1.13609 1.14317 1.14886 1.16000 1.16572 1.16842 1.17969 1.18295 1.20126 1.21038 1.21595 1.22006 1.23851 1.24082 1.24227 1.25221 1.26794 1.27368 1.28309 1.28871 1.29516 1.31055 1.31473 1.32693 1.33610 1.35294 1.36861 1.37049 1.38297 1.39559 1.40315 1.41770 1.43232 1.44318 1.44385 1.45343 1.46496 1.47500 1.48294 1.49766 1.50132 1.50633 1.51281 1.51810 1.52441 1.52706 1.53316 1.53489 1.53926 1.55469 1.55749 1.56208 1.57332 1.58194 1.58599 1.59214 1.59955 1.61007 1.61836 1.62973 1.64705 1.64901 1.65443 1.67253 1.67728 1.69073 1.69926 1.72041 1.72379 1.73042 1.76249 1.76828 1.79129 1.79757 1.81762 1.82310 1.82819 1.86021 1.86902 1.89582 1.91556 1.93743 1.95514 1.97901 2.00046 2.02915 2.09517 2.10897 2.14135 2.16162 2.18998 2.20474 2.22886 2.25676 2.27020 2.31616 2.33163 2.34339 2.36629 2.40361 2.42031 2.44606 2.46949 2.50233 2.51108 2.52940 2.54587 2.56917 2.57728 2.57885 2.59526 2.61119 2.61848 2.63356 2.64367 2.65351 2.66233 2.67321 2.68640 2.69139 2.70984 2.71897 2.72707 2.74070 2.74363 2.75869 2.78083 2.79198 2.80737 2.81820 2.83357 2.84363 2.85552 2.86364 2.88108 2.89585 2.90198 2.90306 2.91792 2.92220 2.93350 2.94579 2.94831 2.97083 2.97174 2.97458 2.97815 3.00509 3.01773 3.01914 3.02969 3.05568 3.06955 3.07073 3.07747 3.10009 3.11037 3.11627 3.12409 3.13351 3.14554 3.14993 3.15257 3.15794 3.17160 3.18179 3.18914 3.19808 3.21127 3.22088 3.23450 3.23877 3.24461 3.25197 3.25820 3.26525 3.27693 3.27843 3.29184 3.30231 3.31543 3.32988 3.34186 3.34735 3.34813 3.35727 3.36247 3.37190 3.39090 3.40035 3.40373 3.40853 3.43778 3.44730 3.45590 3.46939 3.48767 3.49699 3.50863 3.52049 3.53371 3.54679 3.55068 3.57184 3.58023 3.58525 3.60071 3.61674 3.62147 3.63971 3.64124 3.66174 3.66835 3.67245 3.68370 3.69382 3.70319 3.71444 3.71735 3.72265 3.73416 3.75065 3.75948 3.76572 3.77449 3.77779 3.79085 3.80220 3.80968 3.82739 3.83943 3.86021 3.86564 3.87196 3.88841 3.89377 3.90591 3.91043 3.91485 3.92316 3.93479 3.95870 3.96863 3.97896 3.98392 3.98782 3.99219 3.99785 4.00060 4.00917 4.02514 4.03337 4.04035 4.05229 4.06497 4.06688 4.07057 4.07807 4.09003 4.09207 4.10442 4.10817 4.11803 4.12640 4.13744 4.14287 4.14988 4.15940 4.17538 4.18620 4.19529 4.20331 4.21565 4.22362 4.23274 4.24947 4.25362 4.26107 4.26191 4.27452 4.28949 4.30252 4.32166 4.32721 4.33479 4.34628 4.35986 4.36486 4.38378 4.39468 4.40797 4.41311 4.42039 4.43348 4.44509 4.45980 4.48269 4.48750 4.50682 4.52046 4.52737 4.54063 4.55959 4.57511 4.59829 4.61526 4.63325 4.64806 4.66211 4.67349 4.68046 4.68620 4.70555 4.71775 4.73137 4.74235 4.75459 4.77303 4.78674 4.81716 4.82206 4.83924 4.84787 4.87144 4.87807 4.89060 4.90573 4.91702 4.93549 4.95204 4.96357 4.97638 4.99596 5.01057 5.01395 5.03672 5.05593 5.07117 5.08256 5.09785 5.11507 5.14224 5.15711 5.17711 5.17892 5.19328 5.21775 5.22421 5.23494 5.25911 5.26999 5.28977 5.31616 5.32702 5.33410 5.34858 5.36452 5.37987 5.41716 5.42805 5.45168 5.47683 5.49413 5.51080 5.51839 5.52427 5.53714 5.55698 5.56515 5.59152 5.59291 5.59594 5.60436 5.60599 5.61938 5.62833 5.63546 5.64726 5.64869 5.65580 5.67413 5.69382 5.73130 5.73948 5.77987 5.80083 5.82064 5.84635 5.86226 5.88943 5.90831 5.91622 5.93678 6.09038 22.81584 23.32330 23.41441 23.42442 23.47190 23.50712 23.53739 23.56721 23.66358 23.98805 -10.30136 -10.29035 -10.28998 -10.28480 -10.28441 -10.28035 -10.27891 -10.27844 -10.27382 -10.26200 -0.92130 -0.88286 -0.86183 -0.80343 -0.77274 -0.76446 -0.72602 -0.68317 -0.65946 -0.57355 -0.55676 -0.54227 -0.52550 -0.52016 -0.50767 -0.50351 -0.48674 -0.47565 -0.46510 -0.46185 -0.45805 -0.45202 -0.42618 -0.40567 -0.39768 -0.39381 -0.38289 -0.31831 -0.25669 0.02917 0.10066 0.11240 0.12380 0.13195 0.13462 0.14679 0.16301 0.17257 0.17398 0.17924 0.18549 0.19083 0.19298 0.19647 0.20318 0.20745 0.21254 0.21635 0.23379 0.23682 0.24919 0.26213 0.27272 0.27958 0.28884 0.29223 0.30406 0.30628 0.31128 0.32222 0.33070 0.33120 0.33762 0.34600 0.35431 0.36612 0.38047 0.38276 0.39723 0.40668 0.42357 0.42594 0.42825 0.44319 0.45305 0.45900 0.46507 0.47487 0.48403 0.48587 0.49256 0.50097 0.50246 0.50955 0.51437 0.51692 0.52008 0.52540 0.52944 0.53943 0.54097 0.54560 0.54849 0.55408 0.55657 0.55964 0.56690 0.57374 0.58261 0.58621 0.59275 0.60119 0.60702 0.61879 0.63639 0.64481 0.65376 0.67172 0.67736 0.69408 0.70444 0.73525 0.74511 0.76313 0.76825 0.78216 0.78988 0.81499 0.83629 0.84270 0.85263 0.86824 0.88285 0.89121 0.89658 0.89935 0.92075 0.92479 0.93287 0.93898 0.96394 0.97258 0.97838 0.98647 0.99437 0.99548 1.00208 1.00726 1.01370 1.03253 1.04376 1.05096 1.06088 1.06879 1.08460 1.09305 1.10343 1.11574 1.13665 1.14225 1.14959 1.15942 1.16632 1.16922 1.17956 1.18143 1.20181 1.20819 1.21483 1.21958 1.23819 1.24044 1.24140 1.25553 1.26388 1.27446 1.28324 1.28896 1.29526 1.30959 1.31660 1.32543 1.33816 1.35280 1.36953 1.37037 1.38270 1.39523 1.40076 1.41837 1.43193 1.44336 1.44397 1.45309 1.46509 1.47555 1.48382 1.49662 1.50186 1.50609 1.51083 1.51718 1.52375 1.52615 1.53192 1.53453 1.53860 1.55411 1.55735 1.56190 1.57250 1.58149 1.58556 1.59165 1.59854 1.60957 1.61856 1.62931 1.64594 1.64835 1.65476 1.66376 1.67916 1.69257 1.69925 1.72020 1.72408 1.73203 1.76376 1.76863 1.79162 1.80396 1.81541 1.82211 1.82862 1.85820 1.86961 1.89804 1.91953 1.93810 1.95569 1.97909 2.00033 2.03355 2.09784 2.10858 2.14148 2.16420 2.19062 2.20580 2.22757 2.25744 2.26964 2.31303 2.33254 2.34369 2.36430 2.40453 2.42062 2.44685 2.46829 2.50414 2.51240 2.52877 2.54636 2.57131 2.57701 2.58263 2.59725 2.61166 2.61897 2.63323 2.64395 2.65612 2.66376 2.67567 2.68403 2.69249 2.70938 2.71712 2.72885 2.74261 2.74592 2.76007 2.78452 2.79322 2.80734 2.81367 2.83084 2.84325 2.85003 2.86203 2.88220 2.89543 2.90048 2.90925 2.91718 2.92020 2.93468 2.94610 2.94829 2.96619 2.97261 2.97543 2.97952 3.00566 3.01593 3.01701 3.03030 3.05579 3.06892 3.07044 3.07828 3.10008 3.11347 3.11633 3.12606 3.13388 3.14589 3.14899 3.15357 3.15835 3.17214 3.18246 3.18830 3.19820 3.21273 3.21499 3.22509 3.22916 3.23803 3.24748 3.25910 3.26196 3.27700 3.28144 3.28802 3.30121 3.31678 3.32986 3.34273 3.34710 3.35077 3.35485 3.36514 3.37137 3.39338 3.40043 3.40785 3.41027 3.43723 3.44489 3.45463 3.46969 3.49210 3.49779 3.50822 3.52321 3.53505 3.54430 3.55140 3.57275 3.57838 3.58445 3.59762 3.61785 3.62214 3.63922 3.64379 3.65988 3.66373 3.67394 3.68368 3.69500 3.70305 3.71458 3.71743 3.72370 3.73584 3.75136 3.75977 3.76659 3.77376 3.77721 3.78270 3.80186 3.81016 3.82830 3.84019 3.86154 3.86646 3.87449 3.88775 3.89343 3.90608 3.91102 3.91398 3.92532 3.93442 3.95887 3.96808 3.97937 3.98301 3.98627 3.99094 3.99709 3.99944 4.00886 4.02410 4.03287 4.03976 4.05158 4.06365 4.06472 4.06879 4.07747 4.08878 4.09107 4.10496 4.10783 4.11759 4.12674 4.13769 4.14316 4.15035 4.16164 4.17629 4.18599 4.19418 4.20232 4.21538 4.22372 4.23392 4.24955 4.25350 4.26101 4.26347 4.27506 4.28995 4.30268 4.32257 4.32429 4.33512 4.34539 4.36026 4.36507 4.38453 4.39290 4.40912 4.41336 4.42056 4.43321 4.44471 4.45972 4.48259 4.48737 4.50697 4.51984 4.52769 4.54118 4.55967 4.57618 4.59807 4.61564 4.63365 4.64555 4.66188 4.66882 4.67946 4.68273 4.70590 4.71815 4.73232 4.74233 4.75437 4.77359 4.78601 4.81729 4.82218 4.83848 4.84682 4.87196 4.87854 4.89281 4.90625 4.91849 4.93629 4.95287 4.96443 4.97686 4.99621 5.00388 5.01197 5.02671 5.05642 5.07173 5.08304 5.09869 5.11602 5.14241 5.15613 5.17446 5.18029 5.19302 5.21803 5.22618 5.23585 5.25925 5.27219 5.28985 5.31691 5.32373 5.33016 5.34929 5.35516 5.37756 5.41836 5.42470 5.45210 5.47764 5.49502 5.51241 5.51896 5.52497 5.53757 5.55745 5.56547 5.58117 5.59037 5.59362 5.60489 5.60610 5.61931 5.62504 5.63521 5.64651 5.64909 5.65589 5.67530 5.69503 5.73174 5.74216 5.78031 5.80175 5.82141 5.84726 5.86379 5.89055 5.90883 5.91555 5.93770 6.09104 22.81114 23.32330 23.41460 23.42490 23.47337 23.50841 23.52604 23.56818 23.67062 23.99127 1-A. -1.3874 0.2453 0.0239 1.4091 -69.3557 -62.7605 -65.1996 1.8627 -0.1423 0.1607 -3.5838 3.0115 0.5723 1.8627 -0.1423 0.1607 -47.8617 -2.2016 0.4441 -2.3704 0.5208 -3.3744 -0.0873 0.4651 -0.2385 -1.2587 -2651.1215 -683.8288 -174.6518 12.1699 -28.1936 4.9542 -0.4076 3.9025 0.2274 -501.0987 -418.7975 -148.1436 2.4668 0.5569 2.2690 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= 625 625 625 625 625 MxSgAt= 28 MxSgA2= 28. 1 open 1 0 1 -391.558253846781 -391.629625421111 -0.071371574330 -391.706293500748 -0.076668079637 -391.711543608005 -0.005250107257 -391.712687132441 -0.001143524437 -391.713089895079 -0.000402762637 -391.713332435836 -0.000242540757 -391.713435506980 -0.000103071145 -391.713460205787 -0.000024698806 -391.713475936289 -0.000015730502 -391.713480534362 -0.000004598073 -391.713481028908 -0.000000494546 -391.713481408354 -0.000000379446 -391.713481799464 -0.000000391111 -391.713482058205 -0.000000258740 -391.713482116449 -0.000000058244 -391.713482122804 -0.000000006356 -391.713482124235 -0.000000001430 -391.713482124468 -0.000000000234 -391.713482124506 -0.000000000038 -391.713482124522 -0.000000000016 -391.713482125 21 0.6085 3.892032338442e+02 -1.954976122033e+03 6.499288596848e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 64424509440 LenX= 64423669082 LenY= 64423271552 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. 0.6085 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 H H C C H H C H H C H H H H H H C H H H C H H H 13 13 13 13 1 1 13 13 1 1 13 1 1 13 1 1 1 1 1 1 13 1 1 1 13 1 1 1 -0.15130 0.05192 0.07439 -0.00799 -0.00192 -0.00199 -0.01813 0.00005 -0.00073 0.00004 0.03028 0.00310 0.01533 -0.00061 0.00008 0.00047 0.00106 -0.00047 0.00003 -0.00004 -0.02094 -0.01085 -0.01428 -0.01387 -0.20539 0.00698 0.00727 0.00695 -85.04572 29.18311 41.81163 -4.48914 -4.29416 -4.45557 -10.19191 0.02701 -1.64057 0.09753 17.02134 6.93397 34.26002 -0.34064 0.17288 1.04930 2.37733 -1.06076 0.07598 -0.09628 -11.76991 -24.25907 -31.92294 -31.00109 -115.44704 15.59977 16.25752 15.54323 -30.34643 10.41326 14.91943 -1.60184 -1.53226 -1.58986 -3.63673 0.00964 -0.58540 0.03480 6.07364 2.47421 12.22483 -0.12155 0.06169 0.37442 0.84829 -0.37851 0.02711 -0.03435 -4.19980 -8.65624 -11.39090 -11.06196 -41.19437 5.56639 5.80109 5.54621 -28.36820 9.73444 13.94686 -1.49742 -1.43238 -1.48622 -3.39966 0.00901 -0.54723 0.03253 5.67771 2.31292 11.42791 -0.11362 0.05767 0.35001 0.79299 -0.35383 0.02534 -0.03211 -3.92602 -8.09195 -10.64835 -10.34085 -38.50899 5.20352 5.42293 5.18466 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 -0.184365 -0.028826 0.171280 -0.008820 -0.004178 -0.001450 0.016627 -0.000910 -0.000872 -0.002640 0.021102 0.004085 -0.001850 0.003423 -0.001742 -0.000311 0.003722 0.000310 0.002641 0.001451 0.294406 -0.001501 -0.004362 -0.009236 -0.721646 -0.001979 0.000053 0.003319 0.171980 0.058702 0.105631 0.007801 0.001173 0.001262 -0.006059 0.002484 0.001437 0.004236 -0.019675 -0.003170 0.008207 -0.000789 0.001396 0.000942 -0.001020 -0.004812 -0.000895 -0.000288 -0.145456 0.014028 -0.002280 -0.000382 0.366508 0.018728 -0.044657 0.025599 0.012385 -0.029876 -0.276911 0.001019 0.003005 0.000188 -0.010568 -0.001574 -0.000566 -0.001596 -0.001427 -0.000914 -0.006357 -0.002635 0.000346 -0.000631 -0.002702 0.004501 -0.001745 -0.001163 -0.148950 -0.012527 0.006643 0.009618 0.355138 -0.016750 0.044604 -0.028918 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 0.101046 -0.004692 -0.577577 0.003847 0.002514 0.003589 0.000897 -0.002711 -0.000259 -0.001604 -0.010075 0.004323 0.008633 -0.002737 -0.001417 -0.001142 0.002661 0.000100 -0.002316 -0.001250 0.022017 -0.013559 0.009666 0.007809 0.015196 0.013497 -0.017065 0.004224 -0.013545 -0.000352 0.019284 -0.002104 0.001895 -0.003490 0.002463 -0.001048 0.000046 -0.000006 -0.029096 0.005703 -0.001566 -0.001355 -0.001042 -0.000275 -0.001617 -0.004614 0.001264 -0.000737 0.046250 0.002547 -0.012512 0.008562 -0.112901 0.014874 -0.003870 -0.010625 0.020264 0.006757 -0.038699 0.000863 0.001804 -0.000911 -0.001408 0.001388 -0.000035 -0.002554 0.006773 0.004440 -0.001890 0.000960 0.002496 0.000544 0.000447 0.000082 -0.000830 0.000215 0.002366 -0.002379 -0.009530 0.012471 0.001609 -0.040150 0.002191 0.038056 0.9629 -0.2573 0.0812 -0.1004 -0.0625 0.993 0.2505 0.9643 0.0861 -0.2125 0.0125 0.2 -28.517 1.675 26.842 -10.176 0.598 9.578 -9.512 0.559 8.954 1 C 13 -0.0027 -0.0758 0.9971 0.9986 0.0529 0.0067 -0.0532 0.9957 0.0755 -0.0304 -0.0291 0.0595 -4.078 -3.902 7.98 -1.455 -1.392 2.847 -1.36 -1.302 2.662 2 C 13 0.6816 0.7261 0.0909 -0.092 -0.0382 0.995 0.7259 -0.6866 0.0408 -0.4414 -0.2772 0.7186 -59.233 -37.199 96.432 -21.136 -13.273 34.409 -19.758 -12.408 32.166 3 C 13 0.9565 -0.2148 0.1973 -0.2041 -0.0095 0.9789 0.2084 0.9766 0.0529 -0.0101 0.0014 0.0087 -1.358 0.195 1.163 -0.484 0.069 0.415 -0.453 0.065 0.388 4 C 13 0.9359 -0.322 -0.143 0.1686 0.7657 -0.6207 0.3094 0.5568 0.7709 -0.0053 3.0E-4 0.0051 -2.846 0.141 2.704 -1.015 0.05 0.965 -0.949 0.047 0.902 5 H 1 0.802 -0.3833 0.4581 -0.0931 0.6774 0.7297 0.59 0.6279 -0.5075 -0.0052 -2.0E-4 0.0054 -2.753 -0.114 2.866 -0.982 -0.041 1.023 -0.918 -0.038 0.956 6 H 1 -0.0935 0.2773 0.9562 -0.0078 0.9602 -0.2792 0.9956 0.0335 0.0877 -0.0112 -0.0057 0.0169 -1.505 -0.759 2.264 -0.537 -0.271 0.808 -0.502 -0.253 0.755 7 C 13 0.8369 0.3319 0.4354 -0.2732 -0.4359 0.8575 -0.4743 0.8366 0.2741 -0.0025 -0.0019 0.0045 -0.34 -0.261 0.601 -0.121 -0.093 0.214 -0.113 -0.087 0.2 8 C 13 0.9866 0.1072 -0.123 0.1201 0.0328 0.9922 -0.1104 0.9937 -0.0194 -9.0E-4 -6.0E-4 0.0015 -0.483 -0.299 0.783 -0.172 -0.107 0.279 -0.161 -0.1 0.261 9 H 1 0.7958 0.3384 0.5022 -0.5774 0.1741 0.7977 -0.1825 0.9248 -0.3339 -0.0033 -0.0021 0.0055 -1.775 -1.146 2.921 -0.633 -0.409 1.042 -0.592 -0.382 0.974 10 H 1 0.2422 0.97 0.0232 0.5337 -0.1531 0.8317 0.8102 -0.1891 -0.5548 -0.022 -0.0213 0.0434 -2.956 -2.864 5.821 -1.055 -1.022 2.077 -0.986 -0.955 1.942 11 C 13 0.0173 0.7809 -0.6244 0.6678 -0.4738 -0.574 0.7441 0.4071 0.5297 -0.0066 -0.0039 0.0105 -3.535 -2.073 5.607 -1.261 -0.74 2.001 -1.179 -0.691 1.87 12 H 1 0.7064 -0.3193 0.6317 -0.5042 0.3995 0.7657 0.4968 0.8593 -0.1212 -0.0072 -0.0063 0.0135 -3.816 -3.368 7.184 -1.362 -1.202 2.563 -1.273 -1.123 2.396 13 H 1 0.0582 -0.3291 0.9425 0.4818 0.8362 0.2622 0.8744 -0.4388 -0.2072 -0.0031 -0.0021 0.0051 -0.41 -0.277 0.687 -0.146 -0.099 0.245 -0.137 -0.092 0.229 14 C 13 0.9478 0.3076 0.0834 0.1221 -0.5921 0.7965 -0.2944 0.7448 0.5988 -0.0023 -0.0017 0.004 -1.224 -0.89 2.114 -0.437 -0.318 0.754 -0.408 -0.297 0.705 15 H 1 0.8245 0.5367 -0.1792 0.2814 -0.1142 0.9528 -0.4909 0.836 0.2452 -0.001 -8.0E-4 0.0018 -0.531 -0.415 0.946 -0.189 -0.148 0.337 -0.177 -0.138 0.315 16 H 1 0.3496 -0.485 0.8016 -0.2252 0.787 0.5743 0.9094 0.3813 -0.1659 -0.0037 -0.0015 0.0051 -1.962 -0.777 2.739 -0.7 -0.277 0.977 -0.654 -0.259 0.913 17 H 1 -0.0493 0.9982 -0.0332 0.8392 0.0594 0.5405 -0.5415 0.0012 0.8407 -0.0048 -0.0027 0.0075 -2.571 -1.416 3.988 -0.918 -0.505 1.423 -0.858 -0.472 1.33 18 H 1 0.1051 0.6387 0.7623 0.4898 0.6339 -0.5986 0.8655 -0.4363 0.2462 -0.0023 -0.0019 0.0042 -1.209 -1.014 2.224 -0.432 -0.362 0.793 -0.403 -0.338 0.742 19 H 1 0.3256 0.191 0.926 0.3697 0.8757 -0.3106 0.8702 -0.4435 -0.2145 -0.0014 -9.0E-4 0.0023 -0.735 -0.476 1.211 -0.262 -0.17 0.432 -0.245 -0.159 0.404 20 H 1 -0.102 -0.013 0.9947 -0.0507 0.9987 0.0079 0.9935 0.0496 0.1025 -0.1537 -0.1466 0.3003 -20.628 -19.666 40.295 -7.361 -7.017 14.378 -6.881 -6.56 13.441 21 C 13 -0.2698 -0.0505 0.9616 0.8218 0.5084 0.2572 -0.5019 0.8596 -0.0957 -0.0131 -0.0091 0.0222 -6.998 -4.851 11.85 -2.497 -1.731 4.228 -2.334 -1.618 3.953 22 H 1 0.8415 -0.4468 0.3037 0.1717 0.7542 0.6338 -0.5122 -0.4812 0.7114 -0.014 -0.0081 0.0221 -7.475 -4.315 11.79 -2.667 -1.54 4.207 -2.493 -1.439 3.933 23 H 1 0.8992 -0.4256 -0.1017 0.2716 0.725 -0.6329 0.3431 0.5415 0.7675 -0.0139 -0.0083 0.0222 -7.416 -4.451 11.868 -2.646 -1.588 4.235 -2.474 -1.485 3.959 24 H 1 0.9946 -0.0139 0.1032 0.0376 0.9721 -0.2315 -0.0971 0.2342 0.9673 -0.7336 0.3667 0.3669 -98.438 49.209 49.229 -35.125 17.559 17.566 -32.835 16.414 16.421 25 C 13 -0.376 0.5162 0.7695 0.9236 0.1419 0.3561 0.0746 0.8446 -0.5302 -0.051 0.0058 0.0451 -27.186 3.11 24.075 -9.7 1.11 8.591 -9.068 1.037 8.031 26 H 1 0.3196 0.9475 -0.0088 0.9421 -0.3167 0.1105 -0.1019 0.0436 0.9938 -0.0504 0.0053 0.0451 -26.909 2.847 24.062 -9.602 1.016 8.586 -8.976 0.95 8.026 27 H 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 C C C C H H C C H H C H H C H H H H H H C H H H C H H H 13 13 13 13 1 1 13 13 1 1 13 1 1 13 1 1 1 1 1 1 13 1 1 1 13 1 1 1 -0.15130 0.05192 0.07439 -0.00799 -0.00192 -0.00199 -0.01813 0.00005 -0.00073 0.00004 0.03028 0.00310 0.01533 -0.00061 0.00008 0.00047 0.00106 -0.00047 0.00003 -0.00004 -0.02094 -0.01085 -0.01428 -0.01387 -0.20539 0.00698 0.00727 0.00695 -85.04572 29.18311 41.81163 -4.48914 -4.29416 -4.45557 -10.19191 0.02701 -1.64057 0.09753 17.02134 6.93397 34.26002 -0.34064 0.17288 1.04930 2.37733 -1.06076 0.07598 -0.09628 -11.76991 -24.25907 -31.92294 -31.00109 -115.44704 15.59977 16.25752 15.54323 -30.34643 10.41326 14.91943 -1.60184 -1.53226 -1.58986 -3.63673 0.00964 -0.58540 0.03480 6.07364 2.47421 12.22483 -0.12155 0.06169 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5.27219 5.28985 5.31691 5.32373 5.33016 5.34929 5.35516 5.37756 5.41836 5.42470 5.45210 5.47764 5.49502 5.51241 5.51896 5.52497 5.53757 5.55745 5.56547 5.58117 5.59037 5.59362 5.60489 5.60610 5.61931 5.62504 5.63521 5.64651 5.64909 5.65589 5.67530 5.69503 5.73174 5.74216 5.78031 5.80175 5.82141 5.84726 5.86379 5.89055 5.90883 5.91555 5.93770 6.09104 22.81114 23.32330 23.41460 23.42490 23.47337 23.50841 23.52604 23.56818 23.67062 23.99127 1-A. -1.3874 0.2453 0.0239 1.4091 -69.3557 -62.7605 -65.1996 1.8627 -0.1423 0.1607 -3.5838 3.0115 0.5723 1.8627 -0.1423 0.1607 -47.8617 -2.2016 0.4441 -2.3704 0.5208 -3.3744 -0.0873 0.4651 -0.2385 -1.2587 -2651.1215 -683.8288 -174.6518 12.1699 -28.1936 4.9542 -0.4076 3.9025 0.2274 -501.0987 -418.7975 -148.1436 2.4668 0.5569 2.2690 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) GINC-MOLSCI-D140-105 FOO 20-Jun-2026 0 Title Card Required 0 1 Version=ES64L-G16RevC.02 State=1-A HF=-391.7134821 S2=0.608536 S2-1=0. 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