Gaussian 16 20-Jun-2026 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 36 36 53 53 742 (5D, 7F) def2TZVPP 102 C1[X(C14H22)] UwB97XD def2TZVPP Stability #p uwb97xd/def2TZVPP stable=opt guess=(mix,always) Int=UltraFine 168.14979999999997 0 1 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;28;30;5;6;9;10;12;13;15;16;17;18;19;20;25;26;27;29;31;32;33;34;35;36/rA:36nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0H0H0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.381,-.0889,-.5912;-.4663,1.3942,-.4821;-1.1608,-1.0598,-.6424;-1.9226,1.8688,-.4382;.0703,1.7302,.4242;.0475,1.8755,-1.33;-2.3741,-1.8635,-.5286;-2.7894,1.2976,.7038;-1.9101,2.9686,-.3624;-2.3956,1.638,-1.4078;-3.3039,-1.3014,.5606;-2.8998,-1.8706,-1.4999;-2.148,-2.9207,-.3009;-3.7702,.1492,.3754;-2.1419,.9958,1.5462;-3.401,2.1274,1.0916;-4.195,-1.9495,.6089;-2.8006,-1.396,1.5381;-4.1563,.2813,-.6515;-4.6457,.2758,1.0327;1.5815,-.5521,-.4319;2.3726,.4433,-1.2537;3.5817,-.2973,-.8646;1.7972,-.5491,1.0836;1.4962,-1.5298,-.9048;2.3048,1.4793,-.8943;2.123,.4028,-2.3206;4.1634,-.116,.5037;3.9655,-1.075,-1.5287;3.0295,.281,1.4566;1.93,-1.5864,1.4307;.9081,-.1653,1.6098;4.9674,.6458,.5216;4.6269,-1.059,.8393;2.8003,1.3526,1.3387;3.3086,.1433,2.5124; /opt/g16/c02-avx2/g16/g16 /opt/g16/c02-avx2/g16/l1.exe "/fast/scratch/foo/job_825_F-TS-cyclooctyne-fo_tight_redo_2_stableSP/Gau-19312.inp" -scrdir="/fast/scratch/foo/job_825_F-TS-cyclooctyne-fo_tight_redo_2_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 31 32 33 34 35 36 12 12 12 12 1 1 12 12 1 1 12 1 1 12 1 1 1 1 1 1 12 12 12 12 1 1 1 12 1 12 1 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 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 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 0 1 1 1 0 1 0 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 834 A 742 A 1088 834 901.1386176886 36 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 -0.0302789667 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 0 0 0 0 0 0 168.14979999999997 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1.104558 2.754743 3.033648 2.756530 4.250824 4.330172 2.176918 0.000000 4.106585 3.409733 4.264175 2.143124 3.557076 4.221284 4.427930 1.101329 2.246040 2.738124 3.470966 4.790724 5.384393 2.136045 1.752827 0.000000 4.410000 5.125762 3.400496 4.565055 5.636213 6.032245 2.148715 3.539531 5.509243 4.491681 1.102919 2.476072 2.441459 2.153915 3.710580 4.181447 0.000000 3.478059 4.161193 2.748923 3.916129 4.388192 5.200028 2.161448 2.819906 4.843025 4.248288 1.103522 3.076508 2.476333 2.163263 2.480868 3.601977 1.764683 0.000000 3.793871 3.857899 3.282004 2.748704 4.595744 4.546813 2.791296 2.176769 3.514385 2.347960 2.168106 2.632305 3.795857 1.105053 3.065714 2.649033 2.562521 3.073428 0.000000 4.577964 4.583978 4.090756 3.480924 4.972577 5.492465 3.489191 2.144332 4.084274 3.588127 2.123847 3.750905 4.270146 1.102084 2.655438 2.231892 2.309702 2.540684 1.753878 0.000000 2.022706 2.825619 2.796818 4.259015 2.868018 3.008835 4.168378 4.880151 4.958903 4.643926 5.041159 4.791734 4.420010 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6.589235 6.966080 6.336074 6.886349 5.221300 6.700202 7.608291 6.067003 7.488637 7.686904 2.521323 2.793492 2.455126 1.531899 3.347510 2.736354 3.886343 1.533469 3.409815 0.000000 3.416309 4.276104 3.758682 5.502137 3.933397 4.811444 4.737103 5.578400 6.221653 6.096245 5.313322 5.656447 4.626908 6.051254 4.822999 6.505855 6.190455 4.735594 6.698249 6.845882 2.158765 3.394316 3.107799 1.101868 2.376030 3.865785 4.250436 2.830167 3.628038 2.167240 0.000000 2.551883 2.949057 3.186354 4.042832 2.387549 3.680715 4.269577 4.078276 4.653217 4.824086 4.486897 5.203686 4.536824 4.848605 3.264124 4.908421 5.497862 3.908224 5.564277 5.601127 2.184366 3.273328 3.645323 1.102181 2.920767 3.305375 4.152902 3.438479 4.474977 2.173207 1.759570 0.000000 5.512126 5.576066 6.466721 7.063168 5.016655 5.398711 7.829183 7.786256 7.312704 7.675935 8.497454 8.503566 8.001568 8.752891 7.191251 8.517567 9.523211 8.095895 9.206014 9.633790 3.715958 3.150479 2.175154 3.434177 4.337790 3.128685 4.028314 1.107689 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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 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;28;30;5;6;9;10;12;13;15;16;17;18;19;20;25;26;27;29;31;32;33;34;35;36/rA:36nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0H0H0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.381,-.0889,-.5912;-.4663,1.3942,-.4821;-1.1608,-1.0598,-.6424;-1.9226,1.8688,-.4382;.0703,1.7302,.4242;.0475,1.8755,-1.33;-2.3741,-1.8635,-.5286;-2.7894,1.2976,.7038;-1.91,2.9686,-.3624;-2.3956,1.638,-1.4078;-3.3039,-1.3013,.5606;-2.8998,-1.8706,-1.4999;-2.148,-2.9207,-.3009;-3.7702,.1492,.3754;-2.1419,.9958,1.5462;-3.401,2.1274,1.0916;-4.195,-1.9495,.6089;-2.8006,-1.396,1.5381;-4.1563,.2813,-.6515;-4.6457,.2758,1.0327;1.5815,-.5521,-.4319;2.3726,.4433,-1.2537;3.5817,-.2973,-.8646;1.7972,-.5491,1.0836;1.4962,-1.5298,-.9048;2.3048,1.4793,-.8943;2.123,.4028,-2.3206;4.1634,-.116,.5037;3.9655,-1.075,-1.5287;3.0295,.281,1.4566;1.93,-1.5864,1.4307;.9081,-.1653,1.6098;4.9674,.6458,.5216;4.6269,-1.059,.8393;2.8003,1.3526,1.3387;3.3086,.1433,2.5124; 1.3813008 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2.67564 2.67925 2.68509 2.70206 2.71055 2.71906 2.72153 2.74067 2.75277 2.76195 2.76982 2.78140 2.78303 2.78625 2.79764 2.81190 2.82418 2.83439 2.84460 2.85341 2.86288 2.86699 2.87743 2.88178 2.88893 2.90002 2.91256 2.91515 2.92321 2.92743 2.94140 2.94283 2.97101 2.97241 2.97645 2.98400 2.98867 2.99822 3.00897 3.01899 3.02744 3.03882 3.04559 3.05413 3.06214 3.06994 3.09201 3.09700 3.10626 3.11138 3.12529 3.13210 3.13393 3.14410 3.14568 3.15500 3.16226 3.16841 3.17043 3.18079 3.18477 3.19760 3.20160 3.20731 3.21366 3.21872 3.22277 3.23184 3.23380 3.24129 3.24654 3.25656 3.26322 3.26802 3.27247 3.27973 3.28323 3.28934 3.29257 3.29496 3.31408 3.31754 3.32651 3.33382 3.34458 3.34515 3.35485 3.35980 3.36662 3.37048 3.38343 3.39548 3.40810 3.41394 3.41677 3.42306 3.43608 3.44174 3.45384 3.46467 3.47248 3.48081 3.48499 3.49771 3.50738 3.51189 3.52018 3.53441 3.54266 3.54787 3.55822 3.56273 3.56663 3.58176 3.58534 3.59518 3.60631 3.61770 3.62037 3.62978 3.64088 3.65300 3.65393 3.66679 3.66908 3.68639 3.69080 3.69652 3.69979 3.70617 3.71356 3.72659 3.73132 3.73926 3.74795 3.75626 3.75876 3.76245 3.76882 3.77802 3.78481 3.79985 3.80291 3.81507 3.81889 3.82338 3.83383 3.84531 3.84723 3.85902 3.86843 3.87303 3.88110 3.88569 3.89119 3.91172 3.91575 3.91825 3.92707 3.93752 3.93790 3.94776 3.95267 3.95712 3.97034 3.97379 3.98910 3.99913 4.00666 4.00840 4.01842 4.03147 4.03634 4.04148 4.04963 4.06335 4.06536 4.08382 4.09045 4.09351 4.10090 4.10504 4.11358 4.11724 4.13260 4.13344 4.14482 4.15120 4.15836 4.16252 4.16475 4.17417 4.17982 4.18875 4.19849 4.20255 4.20614 4.21539 4.22283 4.23500 4.24162 4.24677 4.25381 4.25771 4.26720 4.27162 4.27730 4.28286 4.29204 4.30007 4.31110 4.32027 4.32590 4.32844 4.33554 4.34604 4.35756 4.36379 4.37042 4.37528 4.38374 4.39223 4.40557 4.41322 4.41904 4.42804 4.43039 4.43564 4.43997 4.44826 4.44914 4.46021 4.47945 4.48245 4.49112 4.51116 4.51790 4.52179 4.52317 4.53651 4.54310 4.55030 4.57036 4.57806 4.58456 4.60088 4.61529 4.63301 4.64068 4.64617 4.65464 4.67497 4.68124 4.68879 4.70819 4.71497 4.73000 4.74052 4.74577 4.74924 4.76061 4.77263 4.77838 4.78466 4.79395 4.80553 4.82429 4.82653 4.84103 4.85689 4.86751 4.87499 4.88412 4.89686 4.90694 4.93129 4.93612 4.94067 4.95584 4.95866 4.96863 4.97514 4.98054 4.98595 5.00399 5.01716 5.03153 5.04185 5.04466 5.04811 5.05724 5.06926 5.07636 5.09224 5.10472 5.10749 5.11301 5.12779 5.13309 5.15588 5.18162 5.19424 5.19808 5.21231 5.22111 5.23820 5.24812 5.25892 5.26239 5.28019 5.29358 5.29802 5.31957 5.33669 5.36518 5.37550 5.39638 5.42293 5.43753 5.45307 5.47160 5.49007 5.49555 5.50066 5.51859 5.51993 5.53248 5.53915 5.53927 5.55416 5.56186 5.56760 5.57519 5.58797 5.59962 5.61239 5.61478 5.62068 5.63298 5.64224 5.64986 5.65662 5.66403 5.67821 5.69092 5.69958 5.71963 5.73409 5.74936 5.75380 5.77044 5.79218 5.80683 5.81473 5.83036 5.84635 5.87731 5.88085 5.89991 5.90963 5.91866 5.92681 5.95487 6.00626 22.92249 23.07434 23.29949 23.34463 23.42482 23.44993 23.46478 23.48941 23.51698 23.52319 23.56220 23.63165 23.71080 23.77378 -10.29742 -10.29724 -10.28950 -10.28525 -10.28434 -10.28151 -10.27954 -10.27816 -10.27795 -10.27789 -10.27715 -10.27622 -10.27563 -10.25393 -0.94753 -0.91728 -0.87900 -0.85613 -0.84556 -0.81538 -0.77086 -0.76264 -0.71057 -0.68021 -0.66369 -0.65637 -0.62146 -0.58469 -0.57095 -0.55666 -0.54694 -0.53720 -0.51800 -0.51482 -0.50488 -0.49235 -0.48303 -0.47493 -0.46734 -0.45913 -0.45538 -0.44804 -0.43259 -0.42096 -0.41367 -0.40776 -0.40128 -0.39674 -0.39157 -0.38827 -0.34309 -0.31505 -0.23350 0.03138 0.10217 0.11321 0.11825 0.12242 0.12981 0.14265 0.14492 0.14828 0.15441 0.16750 0.17222 0.17461 0.18231 0.18651 0.18699 0.18993 0.19473 0.20024 0.20731 0.21090 0.21823 0.21979 0.22513 0.22824 0.25124 0.25756 0.26529 0.26766 0.27449 0.27917 0.28293 0.29052 0.29696 0.29968 0.30758 0.31124 0.31746 0.31990 0.32616 0.33564 0.33880 0.34197 0.34928 0.35558 0.36318 0.37273 0.37790 0.37932 0.39785 0.40454 0.41061 0.41290 0.42219 0.43078 0.43717 0.45004 0.45978 0.46272 0.46547 0.47010 0.47470 0.48146 0.48308 0.48469 0.49168 0.49298 0.49380 0.49890 0.50378 0.50739 0.51212 0.51532 0.51895 0.52020 0.52203 0.52722 0.53065 0.53464 0.54071 0.54144 0.54412 0.55315 0.55444 0.55816 0.56436 0.56881 0.57194 0.57561 0.57893 0.58408 0.59318 0.59671 0.60076 0.60764 0.61224 0.62177 0.63025 0.63859 0.64354 0.65290 0.66878 0.66997 0.68188 0.69747 0.70567 0.73181 0.74267 0.75433 0.76490 0.77683 0.78849 0.79122 0.80302 0.81337 0.81829 0.83885 0.84545 0.85851 0.85989 0.86979 0.88272 0.88908 0.89206 0.89814 0.91523 0.91826 0.92942 0.94794 0.95171 0.96493 0.97047 0.97304 0.98289 0.98813 0.99268 0.99657 1.00337 1.00811 1.01488 1.02331 1.02917 1.04225 1.04611 1.05200 1.06034 1.06898 1.07792 1.08585 1.09596 1.10070 1.10762 1.11103 1.12483 1.13460 1.14453 1.15318 1.15869 1.16583 1.17187 1.17503 1.18083 1.18340 1.18698 1.19509 1.19842 1.20239 1.21322 1.21690 1.22438 1.22736 1.23334 1.24305 1.25206 1.25755 1.26649 1.26864 1.27756 1.28658 1.29090 1.29575 1.29901 1.31118 1.31650 1.32055 1.33040 1.33269 1.34511 1.34719 1.35152 1.36333 1.37285 1.37327 1.37717 1.39285 1.40275 1.40430 1.42516 1.43077 1.44229 1.44491 1.44780 1.46094 1.46905 1.47265 1.47356 1.48471 1.49524 1.50100 1.50553 1.51367 1.51618 1.52536 1.53073 1.53863 1.54824 1.55044 1.55811 1.56000 1.56300 1.56958 1.57500 1.57927 1.58519 1.60278 1.61289 1.61935 1.62422 1.63000 1.63495 1.63840 1.64138 1.65019 1.67493 1.68125 1.68489 1.69655 1.69791 1.71255 1.71992 1.72072 1.73774 1.74346 1.75578 1.75925 1.77374 1.77973 1.79283 1.79935 1.81048 1.82557 1.83376 1.84188 1.85239 1.86299 1.87565 1.88345 1.88755 1.91051 1.91955 1.92871 1.94201 1.95334 1.96497 1.98173 2.01012 2.02073 2.03496 2.06309 2.10130 2.11856 2.13041 2.14131 2.15266 2.16254 2.17541 2.18071 2.19593 2.20992 2.22296 2.24601 2.27304 2.29916 2.32779 2.34317 2.35745 2.37231 2.38172 2.42415 2.42493 2.45406 2.46144 2.47492 2.48762 2.50082 2.50393 2.52556 2.54322 2.56336 2.57352 2.58188 2.58469 2.59344 2.60920 2.62747 2.63489 2.63867 2.64032 2.64814 2.66228 2.66840 2.67658 2.67984 2.68427 2.69778 2.70994 2.72095 2.72280 2.74054 2.75398 2.76434 2.77001 2.78151 2.78278 2.78713 2.79837 2.81348 2.82301 2.83444 2.84445 2.85367 2.86273 2.86644 2.87782 2.88229 2.88830 2.90219 2.91287 2.91524 2.92574 2.92760 2.93966 2.94337 2.97095 2.97179 2.97699 2.98454 2.98959 2.99921 3.00900 3.02070 3.02743 3.03951 3.04466 3.05531 3.06185 3.06887 3.09161 3.09600 3.10600 3.11205 3.12597 3.13377 3.13422 3.14246 3.14467 3.15557 3.16172 3.16882 3.17174 3.17919 3.18514 3.19722 3.20153 3.20789 3.21347 3.21959 3.22155 3.23069 3.23488 3.24175 3.24540 3.25677 3.26347 3.26770 3.27085 3.27973 3.28541 3.28986 3.29415 3.29533 3.31601 3.31631 3.32595 3.33406 3.34149 3.34691 3.35481 3.36146 3.36649 3.37034 3.38126 3.39713 3.40721 3.41220 3.41769 3.42090 3.43494 3.44161 3.45213 3.46382 3.47200 3.48124 3.48709 3.49906 3.50785 3.51177 3.52064 3.53417 3.54127 3.54907 3.55775 3.56214 3.56893 3.58210 3.58505 3.59657 3.60693 3.61420 3.62001 3.63153 3.64117 3.65247 3.65473 3.66540 3.66737 3.68666 3.69096 3.69633 3.69959 3.70585 3.71409 3.72731 3.73155 3.73938 3.74860 3.75591 3.75949 3.76186 3.76886 3.77752 3.78387 3.79981 3.80200 3.81525 3.81869 3.82211 3.83368 3.84439 3.84727 3.85849 3.86830 3.87253 3.88215 3.88549 3.89118 3.91107 3.91574 3.91933 3.92654 3.93729 3.93822 3.94768 3.95254 3.95642 3.96924 3.97330 3.98937 3.99902 4.00662 4.00745 4.01844 4.03128 4.03597 4.04126 4.05021 4.06183 4.06539 4.08376 4.08951 4.09312 4.10123 4.10585 4.11380 4.11651 4.13272 4.13353 4.14514 4.15095 4.15835 4.16170 4.16506 4.17406 4.17923 4.18820 4.19887 4.20329 4.20646 4.21531 4.22262 4.23452 4.24209 4.24713 4.25400 4.25791 4.26759 4.27185 4.27687 4.28264 4.29243 4.29995 4.31125 4.32013 4.32596 4.32823 4.33480 4.34613 4.35762 4.36409 4.37081 4.37489 4.38420 4.39158 4.40592 4.41316 4.41902 4.42854 4.43147 4.43552 4.44009 4.44861 4.44897 4.46028 4.47916 4.48184 4.49092 4.51081 4.51707 4.52199 4.52284 4.53571 4.54364 4.55022 4.57077 4.57795 4.58445 4.60018 4.61512 4.63167 4.64032 4.64612 4.65363 4.67480 4.68064 4.68825 4.70699 4.71436 4.73002 4.74014 4.74579 4.74900 4.76062 4.77216 4.77843 4.78481 4.79201 4.80573 4.82382 4.82671 4.84143 4.85701 4.86635 4.87437 4.88373 4.89721 4.90623 4.93163 4.93683 4.94095 4.95210 4.95858 4.96876 4.97512 4.97950 4.98557 5.00246 5.01689 5.03135 5.04199 5.04464 5.04794 5.05550 5.06960 5.07683 5.09241 5.10486 5.10730 5.11305 5.12871 5.13303 5.15580 5.18147 5.19480 5.19807 5.21261 5.22085 5.23781 5.24930 5.25918 5.26183 5.27984 5.29491 5.29739 5.31986 5.33783 5.36530 5.37545 5.39595 5.42372 5.43630 5.45342 5.47136 5.49026 5.49559 5.50141 5.51895 5.51972 5.53296 5.53915 5.53966 5.55318 5.56212 5.56700 5.57515 5.58682 5.59944 5.61243 5.61538 5.62092 5.63355 5.64243 5.64973 5.65693 5.66373 5.67662 5.69092 5.70005 5.71937 5.73279 5.74959 5.75361 5.77120 5.79195 5.80710 5.81534 5.83098 5.84713 5.87791 5.88037 5.90054 5.91049 5.91928 5.92707 5.95566 6.00603 22.91964 23.06704 23.30074 23.34517 23.42484 23.45011 23.46425 23.48994 23.51705 23.52376 23.56271 23.63245 23.71170 23.77901 1-A. -0.5066 0.1912 0.5095 0.7435 -87.0959 -86.3787 -88.9269 0.4648 1.0949 -0.0594 0.3713 1.0885 -1.4598 0.4648 1.0949 -0.0594 -20.1570 -1.1385 0.7649 -2.4131 -8.7591 5.4582 -0.0331 -0.6084 -0.0915 -0.0753 -3965.8058 -769.6866 -526.7096 -4.2134 29.2254 5.5357 0.1775 3.8326 -3.1338 -768.8710 -743.2149 -221.6512 12.7266 -0.0096 -6.4830 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= 828 828 828 828 828 MxSgAt= 36 MxSgA2= 36. 1 open 1 0 1 -546.375356949134 -546.470254888271 -0.094897939137 -546.563518877687 -0.093263989416 -546.576541483424 -0.013022605737 -546.577983275628 -0.001441792203 -546.578788185936 -0.000804910308 -546.579226932063 -0.000438746127 -546.579479217536 -0.000252285473 -546.579577449084 -0.000098231548 -546.579618505635 -0.000041056551 -546.579630419778 -0.000011914143 -546.579638049568 -0.000007629790 -546.579642036584 -0.000003987016 -546.579645095415 -0.000003058831 -546.579646420023 -0.000001324608 -546.579644927572 0.000001492451 -546.579647193088 -0.000002265516 -546.579652723004 -0.000005529915 -546.579660235913 -0.000007512910 -546.579664386429 -0.000004150515 -546.579577819330 0.000086567098 -546.579597574466 -0.000019755135 -546.579597648531 -0.000000074065 -546.579597651921 -0.000000003390 -546.579597656007 -0.000000004086 -546.579597657411 -0.000000001405 -546.579597658751 -0.000000001339 -546.579597659597 -0.000000000846 -546.579597660179 -0.000000000583 -546.579597660403 -0.000000000224 -546.579597660464 -0.000000000061 -546.579597660437 0.000000000027 -546.579597660 32 0.4920 5.431615994548e+02 -3.068185411076e+03 1.077335875239e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 64424509440 LenX= 64423056810 LenY= 64422360420 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. 0.4920 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 31 32 33 34 35 36 C C C C H H C C H H C H H C H H H H H H C C C C H H H C H C H 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 13 1 1 1 13 1 13 1 1 1 1 1 1 -0.11114 0.03669 0.06054 -0.01028 -0.00179 -0.00210 -0.01345 -0.00010 -0.00057 0.00010 0.02052 0.00320 0.01224 -0.00022 0.00003 0.00032 0.00076 -0.00036 0.00003 -0.00005 -0.00946 0.00910 -0.02679 -0.00886 -0.00731 -0.00414 -0.00054 0.01866 0.00891 -0.00655 0.00146 0.00498 -0.01679 -0.00380 0.00022 0.00038 -62.47205 20.62315 34.02926 -5.77789 -4.01070 -4.68717 -7.55832 -0.05476 -1.26370 0.21572 11.53293 7.14488 27.36590 -0.12515 0.07297 0.71928 1.70755 -0.79912 0.06110 -0.11722 -5.31792 5.11596 -15.06007 -4.97743 -16.32930 -9.25151 -1.21428 10.48597 19.90561 -3.68107 3.25295 11.12894 -37.52754 -8.49259 0.49960 0.84473 -22.29158 7.35885 12.14248 -2.06170 -1.43112 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4.25791 4.26759 4.27185 4.27687 4.28264 4.29243 4.29995 4.31125 4.32013 4.32596 4.32823 4.33480 4.34613 4.35762 4.36409 4.37081 4.37489 4.38420 4.39158 4.40592 4.41316 4.41902 4.42854 4.43147 4.43552 4.44009 4.44861 4.44897 4.46028 4.47916 4.48184 4.49092 4.51081 4.51707 4.52199 4.52284 4.53571 4.54364 4.55022 4.57077 4.57795 4.58445 4.60018 4.61512 4.63167 4.64032 4.64612 4.65363 4.67480 4.68064 4.68825 4.70699 4.71436 4.73002 4.74014 4.74579 4.74900 4.76062 4.77216 4.77843 4.78481 4.79201 4.80573 4.82382 4.82671 4.84143 4.85701 4.86635 4.87437 4.88373 4.89721 4.90623 4.93163 4.93683 4.94095 4.95210 4.95858 4.96876 4.97512 4.97950 4.98557 5.00246 5.01689 5.03135 5.04199 5.04464 5.04794 5.05550 5.06960 5.07683 5.09241 5.10486 5.10730 5.11305 5.12871 5.13303 5.15580 5.18147 5.19480 5.19807 5.21261 5.22085 5.23781 5.24930 5.25918 5.26183 5.27984 5.29491 5.29739 5.31986 5.33783 5.36530 5.37545 5.39595 5.42372 5.43630 5.45342 5.47136 5.49026 5.49559 5.50141 5.51895 5.51972 5.53296 5.53915 5.53966 5.55318 5.56212 5.56700 5.57515 5.58682 5.59944 5.61243 5.61538 5.62092 5.63355 5.64243 5.64973 5.65693 5.66373 5.67662 5.69092 5.70005 5.71937 5.73279 5.74959 5.75361 5.77120 5.79195 5.80710 5.81534 5.83098 5.84713 5.87791 5.88037 5.90054 5.91049 5.91928 5.92707 5.95566 6.00603 22.91964 23.06704 23.30074 23.34517 23.42484 23.45011 23.46425 23.48994 23.51705 23.52376 23.56271 23.63245 23.71170 23.77901 1-A. -0.5066 0.1912 0.5095 0.7435 -87.0959 -86.3787 -88.9269 0.4648 1.0949 -0.0594 0.3713 1.0885 -1.4598 0.4648 1.0949 -0.0594 -20.1570 -1.1385 0.7649 -2.4131 -8.7591 5.4582 -0.0331 -0.6084 -0.0915 -0.0753 -3965.8058 -769.6866 -526.7096 -4.2134 29.2254 5.5357 0.1775 3.8326 -3.1338 -768.8710 -743.2149 -221.6512 12.7266 -0.0096 -6.4830 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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=-546.5795977 S2=0.492043 S2-1=0. S2A=0.062846 RMSD=2.901e-09 Dipole=-0.1993055,0.0752289,0.2004556 Quadrupole=0.2760333,0.8092574,-1.0852907,0.3455747,0.8140274,-0.0441806 PG=C01 [X(C14H22)] 0 -0.381026 -0.088927 -0.591214 0 -0.46632 1.394212 -0.48209 0 -1.160808 -1.059787 -0.642384 0 -1.922573 1.868811 -0.43823 0 0.070291 1.730226 0.424205 0 0.047457 1.875501 -1.329977 0 -2.374071 -1.863457 -0.528619 0 -2.789419 1.297607 0.703812 0 -1.910048 2.968576 -0.362418 0 -2.395572 1.638041 -1.407775 0 -3.303896 -1.301349 0.560643 0 -2.89977 -1.870557 -1.499944 0 -2.148033 -2.920664 -0.300859 0 -3.770199 0.149167 0.375399 0 -2.141904 0.995788 1.546236 0 -3.400961 2.127387 1.091636 0 -4.194964 -1.949501 0.608888 0 -2.800589 -1.396026 1.538129 0 -4.15631 0.281269 -0.651543 0 -4.64574 0.275796 1.032653 0 1.581476 -0.5521 -0.431854 0 2.372606 0.443262 -1.253688 0 3.581683 -0.297323 -0.864632 0 1.797209 -0.549128 1.083582 0 1.496242 -1.529778 -0.904763 0 2.304789 1.479261 -0.894255 0 2.123027 0.402832 -2.320567 0 4.163441 -0.116008 0.503734 0 3.965513 -1.074994 -1.52866 0 3.029461 0.280996 1.456627 0 1.929954 -1.586446 1.43066 0 0.908087 -0.165255 1.609801 0 4.967368 0.645803 0.521616 0 4.62691 -1.058951 0.839326 0 2.800298 1.352568 1.338723 0 3.308563 0.143259 2.512362