Gaussian 16 20-Jun-2026 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 28 28 45 45 596 (5D, 7F) def2TZVPP 78 C1[X(C11H16O)] UwB97XD def2TZVPP Stability #p uwb97xd/def2TZVPP stable=opt guess=(mix,always) Int=UltraFine 148.11710000000002 0 1 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;23;28;7;8;9;10;11;12;13;14;15;16;21;22;24;25;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1589,-.0696,-.3286;1.472,-1.2165,.6475;3.0018,-1.2241,.4741;2.9958,-.1683,-.6173;3.0377,1.2864,-.1953;1.5299,1.3589,.1043;.7901,-.2602,-1.3444;1.1023,-1.0074,1.6639;.999,-2.1515,.3146;3.4027,-2.1919,.1415;3.5638,-.9212,1.3735;3.3809,-.4416,-1.6072;3.6987,1.4919,.6636;3.3383,1.9525,-1.0164;.9898,2.1096,-.4901;1.2798,1.5347,1.1628;-.8469,.0348,-.0063;-1.5046,1.1616,.3873;-1.5123,-1.0414,-.5219;-2.9462,1.2063,-.0613;-1.117,1.8757,1.1182;-1.0742,-1.826,-1.1449;-3.5588,-.161,.2654;-3.0318,1.399,-1.1456;-3.525,1.9858,.4557;-3.6039,-.2916,1.3609;-4.578,-.2599,-.1358;-2.8223,-1.2501,-.2822; /opt/g16/c02-avx2/g16/g16 /opt/g16/c02-avx2/g16/l1.exe "/fast/scratch/foo/job_778_G-TS-cyclohexadiene-O-1-fo_tight_redo_stableSP/Gau-97702.inp" -scrdir="/fast/scratch/foo/job_778_G-TS-cyclohexadiene-O-1-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 12 12 1 1 1 1 1 1 1 1 1 1 12 12 12 12 1 1 12 1 1 1 1 16 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0 0 0 0 1 1 0 1 1 1 1 0 -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 672 A 596 A 884 672 703.8354300007 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 -0.0203553727 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 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;23;28;7;8;9;10;11;12;13;14;15;16;21;22;24;25;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1589,-.0696,-.3286;1.472,-1.2165,.6475;3.0018,-1.2241,.4741;2.9958,-.1683,-.6173;3.0377,1.2864,-.1953;1.5299,1.3589,.1043;.7901,-.2602,-1.3444;1.1023,-1.0074,1.6639;.9989,-2.1515,.3146;3.4027,-2.1919,.1415;3.5638,-.9212,1.3734;3.3808,-.4416,-1.6072;3.6987,1.4919,.6636;3.3383,1.9525,-1.0164;.9898,2.1096,-.4901;1.2798,1.5347,1.1629;-.8469,.0348,-.0063;-1.5046,1.1616,.3873;-1.5123,-1.0414,-.5219;-2.9462,1.2063,-.0613;-1.117,1.8757,1.1182;-1.0742,-1.826,-1.1449;-3.5588,-.1611,.2654;-3.0318,1.399,-1.1456;-3.525,1.9858,.4557;-3.6039,-.2916,1.3609;-4.578,-.2599,-.1358;-2.8223,-1.2501,-.2822; 0.000000 1.538129 0.000000 2.318039 1.539660 0.000000 1.862013 2.240578 1.518500 0.000000 2.320863 3.070183 2.598457 1.515264 0.000000 1.538101 2.632688 2.995905 2.236495 1.538993 0.000000 1.097363 2.312298 3.021168 2.324221 2.960428 2.295099 0.000000 2.202812 1.101549 2.251851 3.081088 3.530430 2.866150 3.115304 0.000000 2.184836 1.099524 2.212933 2.964600 4.029376 3.556612 2.524421 1.772069 0.000000 3.124043 2.221538 1.099103 2.199205 3.513630 4.014667 3.572797 3.002097 2.410296 0.000000 3.066798 2.233799 1.102930 2.202843 2.758807 3.308527 3.939109 2.480074 3.035357 1.777247 0.000000 2.590391 3.054098 2.255541 1.096724 2.257690 3.097901 2.610346 4.026359 3.505754 2.474255 3.024476 0.000000 3.142146 3.506229 2.810363 2.211542 1.103059 2.243707 3.944810 3.740131 4.548069 3.732405 2.518916 2.999258 0.000000 3.051494 4.036544 3.524971 2.185018 1.099207 2.208729 3.390682 4.576523 4.907833 4.303625 3.744344 2.466257 1.778866 0.000000 2.191785 3.548154 4.011424 3.037918 2.226735 1.099298 2.527050 3.790538 4.336491 4.972364 4.391311 3.670649 3.008385 2.411812 0.000000 2.193772 2.805557 3.324235 3.002251 2.235254 1.101819 3.122096 2.597057 3.792944 4.408788 3.360345 3.999116 2.470262 3.026725 1.773931 0.000000 2.034192 2.714812 4.077759 3.896199 4.085598 2.722964 2.134716 2.770378 2.879254 4.799897 4.719271 4.545675 4.820172 4.713077 2.812911 2.852946 0.000000 3.020393 3.818756 5.099703 4.799076 4.581195 3.054021 3.207183 3.623538 4.153315 5.948800 5.567648 5.515051 5.221063 5.103836 2.809043 2.914336 1.362832 0.000000 2.849108 3.210015 4.626333 4.592867 5.121366 3.925433 2.566702 3.408062 2.870281 5.091280 5.419754 5.047850 5.914215 5.721577 4.023839 4.155804 1.366367 2.383346 0.000000 4.307163 5.088490 6.447701 6.124201 5.985953 4.481764 4.213909 4.926180 5.194308 7.204023 6.997485 6.718407 6.690433 6.400287 4.061079 4.411987 2.404732 1.510499 2.705668 0.000000 3.325223 4.060243 5.195012 4.909640 4.397044 2.881156 3.776676 3.679006 4.619669 6.158487 5.458661 5.746994 4.852310 4.940841 2.660843 2.421345 2.174016 1.092812 3.369835 2.277140 0.000000 2.956032 3.172891 4.426885 4.426160 5.243721 4.299490 2.442754 3.646418 2.556165 4.672377 5.354596 4.688020 6.087653 5.810616 4.492048 4.707571 2.193336 3.385138 1.093479 3.724760 4.338905 0.000000 4.755849 5.154475 6.649470 6.613743 6.769138 5.313291 4.638343 4.939393 4.973685 7.252738 7.248215 7.193331 7.453993 7.326641 5.139746 5.205080 2.732542 2.446256 2.362843 1.533539 3.292088 3.306748 0.000000 4.515163 5.508156 6.775599 6.250381 6.144493 4.729994 4.171289 5.547471 5.566448 7.480257 7.431718 6.687540 6.970036 6.395390 4.136236 4.892568 2.816529 2.176824 2.941694 1.104539 3.003066 3.772677 2.168486 0.000000 5.174835 5.938084 7.273449 6.950664 6.631879 5.105702 5.187002 5.641848 6.132162 8.095983 7.716418 7.605154 7.243529 7.019443 4.614495 4.877445 3.345475 2.183107 3.764412 1.099963 2.499877 4.806099 2.155534 1.775311 0.000000 5.058479 5.208560 6.729925 6.890886 7.001638 5.537087 5.160123 4.769953 5.073515 7.361439 7.195301 7.590707 7.549526 7.673427 5.504065 5.217772 3.094709 2.732570 2.912382 2.167740 3.307673 3.877272 1.104153 3.076975 2.451957 0.000000 5.743349 6.175051 7.665244 7.589643 7.771361 6.323367 5.502501 6.005295 5.906260 8.215937 8.306882 8.095782 8.497769 8.266675 6.061477 6.262683 3.745024 3.426450 3.187229 2.195038 4.255818 3.968383 1.099821 2.482398 2.549907 1.786081 0.000000 4.152810 4.393896 5.873089 5.927276 6.386000 5.088989 3.893283 4.387280 3.971249 6.310093 6.605406 6.394411 7.136963 6.981988 5.085604 5.164299 2.372618 2.828580 1.347984 2.469395 3.826122 2.032762 1.424141 2.794074 3.392489 2.056489 2.020983 0.000000 C11H16O 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 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;23;28;7;8;9;10;11;12;13;14;15;16;21;22;24;25;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1589,-.0696,-.3286;1.472,-1.2165,.6475;3.0018,-1.2241,.4741;2.9958,-.1683,-.6173;3.0377,1.2864,-.1953;1.5299,1.3589,.1043;.7901,-.2602,-1.3444;1.1023,-1.0074,1.6639;.9989,-2.1515,.3146;3.4027,-2.1919,.1415;3.5638,-.9212,1.3734;3.3808,-.4416,-1.6072;3.6987,1.4919,.6636;3.3383,1.9525,-1.0164;.9898,2.1096,-.4901;1.2798,1.5347,1.1629;-.8469,.0348,-.0063;-1.5046,1.1616,.3873;-1.5123,-1.0414,-.5219;-2.9462,1.2063,-.0613;-1.117,1.8757,1.1182;-1.0742,-1.826,-1.1449;-3.5588,-.1611,.2654;-3.0318,1.399,-1.1456;-3.525,1.9858,.4557;-3.6039,-.2916,1.3609;-4.578,-.2599,-.1358;-2.8223,-1.2501,-.2822; 2.2231353 0.5013235 0.4371939 -19.28105 -10.33745 -10.33293 -10.30371 -10.29194 -10.28961 -10.28080 -10.28068 -10.27683 -10.27627 -10.27625 -10.27283 -1.16848 -0.95977 -0.89849 -0.86272 -0.84778 -0.79296 -0.73311 -0.72152 -0.70202 -0.69260 -0.61303 -0.60687 -0.59227 -0.57822 -0.55605 -0.54500 -0.53602 -0.52058 -0.50109 -0.49285 -0.47739 -0.46765 -0.46215 -0.44004 -0.43539 -0.42798 -0.41815 -0.40107 -0.38861 -0.37591 -0.34211 -0.31519 -0.24031 0.01156 0.10621 0.12027 0.12736 0.13590 0.13730 0.14810 0.15271 0.16095 0.16780 0.17037 0.17331 0.17905 0.18449 0.18730 0.19897 0.21127 0.22483 0.22916 0.23760 0.23888 0.25235 0.25565 0.26994 0.27322 0.28104 0.28348 0.28892 0.30107 0.30731 0.31352 0.31864 0.32861 0.34589 0.35174 0.36095 0.36401 0.36970 0.37428 0.39093 0.39708 0.40039 0.41359 0.42074 0.43060 0.43743 0.43914 0.44940 0.45692 0.45714 0.47144 0.47745 0.48333 0.48730 0.48977 0.49508 0.49743 0.50094 0.50734 0.51130 0.51655 0.52162 0.52676 0.53036 0.53659 0.54104 0.54359 0.54837 0.55896 0.56430 0.56826 0.57778 0.58151 0.59102 0.60034 0.61396 0.62380 0.63368 0.64398 0.66241 0.67229 0.67967 0.70193 0.70911 0.71667 0.73221 0.73931 0.76169 0.77589 0.77743 0.80039 0.80365 0.81759 0.82573 0.83931 0.84558 0.85578 0.87048 0.88068 0.89298 0.90376 0.90878 0.92147 0.92678 0.93568 0.94213 0.94778 0.96318 0.97118 0.99241 0.99950 1.00480 1.01758 1.01870 1.02530 1.03034 1.05342 1.06005 1.06292 1.07774 1.08541 1.09753 1.10171 1.11021 1.11996 1.12982 1.13577 1.14377 1.14749 1.15702 1.16329 1.16410 1.18117 1.18459 1.19203 1.19748 1.20380 1.21937 1.22842 1.23982 1.24736 1.25371 1.25489 1.27083 1.27801 1.29460 1.29848 1.30752 1.31423 1.33004 1.34315 1.34624 1.35760 1.37437 1.38661 1.39367 1.40388 1.41152 1.41771 1.42109 1.43147 1.43985 1.44838 1.46558 1.46814 1.48250 1.48509 1.49886 1.51316 1.51968 1.53155 1.53484 1.54323 1.54516 1.55322 1.56469 1.57606 1.57888 1.58981 1.59218 1.60503 1.61129 1.62046 1.63147 1.64063 1.64248 1.64974 1.67218 1.67937 1.69275 1.69537 1.70887 1.71744 1.74267 1.74473 1.75442 1.75932 1.77084 1.79298 1.81225 1.82592 1.83693 1.85314 1.86931 1.87537 1.89520 1.91719 1.93730 1.94699 1.95902 1.98257 2.00549 2.01524 2.03285 2.04034 2.04897 2.07153 2.08790 2.12211 2.16629 2.18568 2.23542 2.24409 2.25014 2.26573 2.28866 2.32119 2.34087 2.35625 2.38180 2.39385 2.42441 2.44672 2.46499 2.47052 2.48448 2.49585 2.51796 2.54028 2.54865 2.58232 2.59050 2.61370 2.61581 2.63332 2.64589 2.65864 2.68385 2.68568 2.69647 2.69730 2.71436 2.71796 2.73007 2.73796 2.75612 2.76253 2.77155 2.77810 2.79467 2.80247 2.81224 2.81685 2.83168 2.86407 2.86848 2.87348 2.88701 2.89419 2.90385 2.91034 2.91771 2.93421 2.94379 2.95678 2.97106 2.97779 2.98361 2.99715 3.00320 3.01086 3.03581 3.04425 3.05966 3.07301 3.07521 3.08519 3.09575 3.10640 3.11887 3.13125 3.13677 3.14130 3.14802 3.15591 3.17435 3.18257 3.19837 3.21143 3.21754 3.22974 3.23147 3.23334 3.24360 3.24952 3.26165 3.27205 3.28445 3.29103 3.29380 3.30234 3.30841 3.32000 3.32955 3.34187 3.35123 3.36067 3.36783 3.37958 3.38873 3.39770 3.40791 3.41913 3.43103 3.43285 3.44784 3.45107 3.46652 3.46948 3.47744 3.48693 3.50239 3.50788 3.52763 3.53411 3.54493 3.55478 3.56492 3.57046 3.57815 3.58920 3.59512 3.59750 3.61000 3.63258 3.63459 3.64239 3.64809 3.65730 3.66836 3.67874 3.69082 3.69629 3.70133 3.71260 3.73170 3.74135 3.74745 3.76065 3.76550 3.77110 3.78208 3.79060 3.80626 3.81990 3.82660 3.83514 3.83911 3.85201 3.86790 3.88394 3.88660 3.89560 3.90725 3.92508 3.93499 3.94728 3.95070 3.96210 3.97577 3.97833 3.99190 3.99922 4.00249 4.01888 4.02457 4.03230 4.03781 4.04928 4.05925 4.06739 4.07710 4.08044 4.10344 4.11168 4.12657 4.14311 4.15008 4.15376 4.16096 4.17226 4.18339 4.18502 4.19762 4.20866 4.22349 4.24091 4.24587 4.25640 4.27078 4.27291 4.28843 4.29250 4.30044 4.31472 4.32937 4.33659 4.34965 4.35620 4.36101 4.38247 4.38794 4.39661 4.40182 4.41560 4.42574 4.43691 4.44275 4.45111 4.46176 4.47352 4.48420 4.49981 4.50931 4.52665 4.53969 4.55170 4.55708 4.56501 4.57686 4.58939 4.60526 4.62618 4.64895 4.65715 4.66699 4.68021 4.71945 4.73475 4.75314 4.75474 4.76332 4.77539 4.78109 4.79766 4.80007 4.81461 4.82774 4.83566 4.84101 4.84214 4.86895 4.89883 4.90405 4.91703 4.93148 4.94018 4.95592 4.96705 4.97301 4.98674 4.99490 5.02178 5.03599 5.05368 5.06490 5.08428 5.09168 5.10028 5.13454 5.14288 5.15268 5.15835 5.18841 5.19921 5.20334 5.21150 5.22306 5.24574 5.26261 5.27783 5.30162 5.31549 5.34156 5.34587 5.36266 5.37526 5.37663 5.38559 5.42360 5.43570 5.45489 5.47617 5.49418 5.50976 5.52083 5.52974 5.57869 5.58205 5.59133 5.60907 5.61593 5.63578 5.65588 5.66139 5.67933 5.69760 5.72843 5.75596 5.75912 5.77378 5.79275 5.79419 5.84027 5.87601 5.88883 5.95111 5.98318 6.02191 6.02785 6.13690 6.17799 6.55929 6.71070 6.84131 6.91922 7.10735 7.33324 7.50422 22.81754 23.03297 23.21433 23.30004 23.35054 23.44864 23.47964 23.56445 23.56768 23.72838 23.73472 44.36691 -19.28286 -10.33780 -10.33758 -10.30566 -10.28883 -10.28573 -10.27995 -10.27973 -10.27806 -10.27729 -10.27669 -10.26848 -1.17322 -0.95434 -0.90066 -0.86470 -0.84637 -0.78981 -0.73182 -0.72910 -0.69702 -0.69295 -0.61678 -0.60366 -0.58894 -0.57912 -0.55921 -0.54119 -0.53395 -0.52097 -0.50357 -0.49176 -0.47640 -0.47285 -0.46131 -0.44100 -0.43604 -0.42920 -0.42080 -0.40216 -0.38699 -0.37371 -0.33806 -0.31182 -0.23296 0.00461 0.10672 0.11982 0.12874 0.13212 0.13780 0.14780 0.15216 0.16072 0.16688 0.17161 0.17728 0.17869 0.18432 0.18806 0.19745 0.21229 0.22500 0.22861 0.23784 0.23868 0.25298 0.25484 0.27003 0.27428 0.28156 0.28413 0.28914 0.30118 0.30893 0.31623 0.31947 0.33074 0.34335 0.35125 0.35975 0.36311 0.36894 0.37436 0.39140 0.39647 0.39981 0.41145 0.42061 0.43093 0.43733 0.43920 0.44931 0.45741 0.45796 0.47291 0.47768 0.48429 0.48761 0.49035 0.49586 0.49698 0.50154 0.50934 0.51089 0.51748 0.52292 0.52707 0.53134 0.53602 0.54183 0.54363 0.54977 0.55920 0.56504 0.56850 0.57749 0.58146 0.59022 0.60072 0.61636 0.62504 0.63457 0.64424 0.66252 0.67251 0.67981 0.70171 0.70907 0.71550 0.73284 0.74006 0.76302 0.77750 0.77762 0.80080 0.80307 0.81822 0.82595 0.83949 0.84556 0.85561 0.87048 0.88121 0.89358 0.90348 0.90859 0.92222 0.92795 0.93574 0.94302 0.94905 0.96360 0.97231 0.99197 0.99948 1.00526 1.01774 1.01905 1.02503 1.02907 1.05373 1.05776 1.06315 1.07510 1.08675 1.09703 1.10252 1.11033 1.12044 1.12990 1.13620 1.14403 1.14775 1.15812 1.16307 1.16450 1.18155 1.18619 1.19133 1.19675 1.20337 1.22021 1.22903 1.23969 1.24711 1.25444 1.25482 1.27123 1.27872 1.29497 1.29881 1.30802 1.31386 1.33042 1.34204 1.34772 1.35726 1.37578 1.38708 1.39445 1.40435 1.41213 1.41780 1.42201 1.43090 1.43929 1.44762 1.46606 1.46859 1.48355 1.48551 1.49757 1.51368 1.51812 1.53137 1.53331 1.54151 1.54504 1.55357 1.56428 1.57537 1.57834 1.59026 1.59163 1.60454 1.61174 1.62058 1.63129 1.64103 1.64417 1.64811 1.67031 1.67675 1.69099 1.69532 1.70940 1.72039 1.74384 1.74524 1.75268 1.75627 1.77203 1.79247 1.81130 1.82693 1.83715 1.85116 1.87072 1.87605 1.89590 1.91890 1.94014 1.94577 1.95980 1.98211 2.00599 2.01509 2.03120 2.03769 2.04757 2.07183 2.08820 2.12014 2.16851 2.18657 2.23572 2.24559 2.25137 2.26391 2.28705 2.31807 2.33991 2.35668 2.38580 2.39182 2.42393 2.44609 2.46617 2.47219 2.48576 2.49585 2.51828 2.53833 2.54944 2.58392 2.59069 2.61412 2.61555 2.63406 2.64639 2.65896 2.68339 2.68615 2.69644 2.69845 2.71425 2.71744 2.73120 2.73896 2.75640 2.76355 2.77134 2.77920 2.79447 2.80489 2.81110 2.81788 2.83314 2.86185 2.86815 2.87264 2.88651 2.89312 2.90347 2.91141 2.91908 2.93350 2.94391 2.95615 2.96871 2.97989 2.98397 2.99806 3.00339 3.01190 3.03376 3.04415 3.06003 3.07135 3.07425 3.08627 3.09574 3.10568 3.11954 3.13265 3.13561 3.14078 3.14898 3.15659 3.17200 3.18309 3.19949 3.21005 3.21616 3.23015 3.23147 3.23520 3.24303 3.24804 3.26125 3.27106 3.28561 3.29063 3.29568 3.30319 3.30780 3.31992 3.32874 3.34007 3.35010 3.35787 3.36910 3.37944 3.38847 3.39773 3.40835 3.41923 3.43200 3.43473 3.44487 3.45289 3.46732 3.47141 3.47946 3.48706 3.50190 3.50743 3.52905 3.53592 3.54500 3.55576 3.56392 3.57075 3.57771 3.58935 3.59630 3.59922 3.61376 3.63179 3.63316 3.64325 3.64875 3.65804 3.66850 3.67939 3.69069 3.69562 3.70305 3.71408 3.73125 3.74235 3.74745 3.75960 3.76643 3.77192 3.78349 3.78962 3.80900 3.82112 3.82672 3.83588 3.84088 3.85434 3.86748 3.88557 3.88572 3.89681 3.90742 3.92658 3.93514 3.94791 3.95163 3.96137 3.97643 3.97982 3.99218 4.00000 4.00333 4.01915 4.02739 4.03265 4.03864 4.04990 4.06069 4.06952 4.07769 4.08108 4.10303 4.11243 4.12662 4.14315 4.15087 4.15436 4.16167 4.17340 4.18463 4.18595 4.19852 4.20837 4.22284 4.24179 4.24612 4.25760 4.27080 4.27410 4.28892 4.29366 4.30117 4.31532 4.33031 4.33706 4.35072 4.35675 4.36155 4.38291 4.38820 4.39590 4.40365 4.41585 4.42669 4.43767 4.44363 4.45171 4.46289 4.47464 4.48498 4.49974 4.50975 4.52789 4.54020 4.55228 4.55770 4.56570 4.57738 4.58981 4.60510 4.62722 4.64954 4.65773 4.66873 4.68152 4.71978 4.73653 4.75372 4.75604 4.76372 4.77562 4.78268 4.79572 4.80052 4.81537 4.82787 4.83384 4.84211 4.84309 4.86968 4.89752 4.90319 4.91712 4.93105 4.94020 4.95564 4.96667 4.97488 4.98593 4.99550 5.02236 5.03956 5.05576 5.06763 5.08323 5.09175 5.09944 5.13433 5.14342 5.15295 5.15829 5.18976 5.19999 5.20446 5.21128 5.22470 5.24688 5.26357 5.27846 5.30238 5.31402 5.34220 5.34660 5.36242 5.37474 5.37677 5.38577 5.42326 5.43443 5.45418 5.47698 5.49652 5.50928 5.52096 5.52861 5.57890 5.57996 5.59136 5.60864 5.61509 5.63517 5.65688 5.66209 5.67995 5.69682 5.72913 5.75611 5.75815 5.77288 5.79383 5.79541 5.84122 5.87704 5.88973 5.95166 5.98375 6.01807 6.02871 6.13163 6.17385 6.55682 6.71020 6.83496 6.91298 7.10081 7.33227 7.50247 22.82376 23.03808 23.20793 23.29869 23.35037 23.44859 23.47863 23.56504 23.56918 23.72750 23.73522 44.36522 1-A. 0.0017 0.6815 -0.0915 0.6876 -70.6060 -74.5118 -72.9826 -3.8963 -1.5742 1.4921 2.0941 -1.8117 -0.2825 -3.8963 -1.5742 1.4921 -40.3976 -5.4950 -1.8796 1.5331 11.4008 4.5314 -2.1837 -0.6865 -2.2019 0.3108 -2652.3927 -621.8136 -213.1759 -25.4682 -13.3511 -3.4738 10.1412 -0.8233 3.3282 -574.4181 -479.8538 -135.8336 0.3208 -7.6777 6.4069 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= 668 668 668 668 668 MxSgAt= 28 MxSgA2= 28. 1 open 1 0 1 -503.583996336545 -503.683139608564 -0.099143272018 -503.734398823905 -0.051259215341 -503.815008594234 -0.080609770329 -503.819912547005 -0.004903952771 -503.821464561187 -0.001552014182 -503.821941766802 -0.000477205615 -503.822182215375 -0.000240448573 -503.822270185515 -0.000087970139 -503.822310243576 -0.000040058061 -503.822339140000 -0.000028896424 -503.822351086241 -0.000011946241 -503.822356905964 -0.000005819723 -503.822362613657 -0.000005707693 -503.822362829018 -0.000000215361 -503.822362919030 -0.000000090012 -503.822363055696 -0.000000136666 -503.822363146877 -0.000000091181 -503.822363186135 -0.000000039258 -503.822363198173 -0.000000012038 -503.822363204780 -0.000000006607 -503.822363206346 -0.000000001566 -503.822363206677 -0.000000000332 -503.822363206757 -0.000000000080 -503.822363206757 0.000000000000 -503.822363207 25 0.5767 5.009498972022e+02 -2.578626190179e+03 8.700388551420e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 64424509440 LenX= 64423556730 LenY= 64423104474 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. 0.5767 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 C C C C C C H H H H H H H H H H C C C C H H C H H H H O 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 13 13 13 13 1 1 13 1 1 1 1 17 0.02930 0.05986 -0.01871 0.11456 -0.01957 0.05198 0.02195 -0.00063 -0.00043 0.00031 0.00374 -0.00424 0.00407 0.00023 -0.00025 -0.00062 0.23873 -0.02671 -0.01876 0.02986 0.00897 0.00708 -0.02338 -0.00682 0.00040 -0.00182 -0.00307 -0.01108 16.47073 33.64950 -10.51582 64.39139 -11.00056 29.21969 49.04771 -1.41250 -0.95687 0.68908 8.36669 -9.47752 9.09374 0.52431 -0.55896 -1.39079 134.18941 -15.01366 -10.54739 16.78555 20.05012 15.83423 -13.14100 -15.24817 0.88600 -4.07640 -6.85442 3.35786 5.87717 12.00698 -3.75231 22.97645 -3.92527 10.42631 17.50144 -0.50402 -0.34144 0.24588 2.98544 -3.38182 3.24487 0.18709 -0.19945 -0.49627 47.88212 -5.35725 -3.76357 5.98950 7.15438 5.65005 -4.68904 -5.44093 0.31615 -1.45456 -2.44583 1.19817 5.49404 11.22426 -3.50770 21.47866 -3.66939 9.74664 16.36055 -0.47116 -0.31918 0.22985 2.79083 -3.16136 3.03335 0.17489 -0.18645 -0.46392 44.76077 -5.00802 -3.51823 5.59906 6.68800 5.28173 -4.38337 -5.08624 0.29554 -1.35974 -2.28639 1.12006 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 -0.134504 0.000900 -0.004033 0.500927 -0.004401 -0.000401 -0.002407 -0.000636 -0.004027 -0.003206 -0.002752 0.003297 -0.002769 -0.003156 -0.004893 -0.003007 0.329221 0.158965 0.178065 0.025020 0.015887 0.017488 0.002707 -0.000911 -0.003982 0.001994 -0.003413 0.234869 0.080683 0.006817 0.000648 -0.258398 0.004473 0.016084 0.002596 -0.003028 0.004770 0.005020 -0.001597 -0.027938 0.003208 0.007282 0.004938 0.000611 -0.266004 0.083392 0.066365 -0.014427 -0.000715 -0.007433 -0.012113 -0.001378 0.001175 0.000259 0.001244 0.095773 0.053822 -0.007717 0.003386 -0.242529 -0.000072 -0.015683 -0.000189 0.003664 -0.000743 -0.001814 0.004350 0.024641 -0.000440 -0.004126 -0.000045 0.002396 -0.063216 -0.242358 -0.244431 -0.010592 -0.015171 -0.010055 0.009406 0.002289 0.002807 -0.002253 0.002169 -0.330642 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 0.023787 0.014336 -0.003682 0.019759 0.004812 -0.017353 -0.002022 -0.000533 0.003259 -0.001301 -0.000861 -0.003826 0.001903 0.001677 -0.002866 -0.000221 -0.028007 -0.163069 0.104842 -0.001097 -0.026288 0.023505 -0.013001 0.000022 0.001590 -0.001276 0.001737 0.100419 0.098546 -0.015233 0.003222 0.115649 0.002470 -0.010524 -0.001922 -0.002664 -0.002285 0.000940 0.001635 -0.012109 0.001126 0.000290 0.001270 -0.002512 0.002200 0.214529 -0.146734 0.011957 -0.008328 0.008532 0.003734 -0.003539 -0.000053 0.003182 -0.000380 -0.113972 -0.009696 -0.021218 -0.003686 0.002341 0.002901 0.016085 -0.000695 -0.002202 -0.000005 -0.004371 -0.003538 0.015460 0.004107 -0.001014 -0.001098 0.003269 -0.100774 0.306636 0.300196 -0.000788 -0.008907 -0.007390 -0.005228 -0.000131 0.001898 0.000967 0.000394 0.221842 0.9151 -0.0984 -0.3911 0.077 0.9946 -0.07 0.3959 0.0339 0.9177 -0.1792 0.0832 0.096 -24.044 11.165 12.879 -8.58 3.984 4.596 -8.02 3.724 4.296 1 C 13 0.2494 0.4686 0.8475 0.8149 -0.5743 0.0777 0.5231 0.6713 -0.5251 -0.0239 -0.0107 0.0346 -3.211 -1.43 4.641 -1.146 -0.51 1.656 -1.071 -0.477 1.548 2 C 13 0.9023 0.4051 -0.1473 -0.2142 0.718 0.6622 0.374 -0.566 0.7347 -0.0062 -0.0017 0.0079 -0.834 -0.222 1.056 -0.297 -0.079 0.377 -0.278 -0.074 0.352 3 C 13 -0.1477 0.4029 0.9032 0.0374 0.9149 -0.402 0.9883 0.0256 0.1502 -0.2604 -0.2586 0.519 -34.942 -34.704 69.646 -12.468 -12.383 24.852 -11.655 -11.576 23.231 4 C 13 0.9189 -0.3456 -0.1905 0.0165 -0.4486 0.8936 0.3942 0.8242 0.4065 -0.0067 -0.0015 0.0082 -0.902 -0.199 1.101 -0.322 -0.071 0.393 -0.301 -0.066 0.367 5 C 13 0.2116 -0.2897 0.9334 0.8393 0.5433 -0.0216 -0.5009 0.788 0.3581 -0.0231 -0.0114 0.0344 -3.095 -1.525 4.619 -1.104 -0.544 1.648 -1.032 -0.509 1.541 6 C 13 0.8385 0.2974 0.4567 -0.4323 -0.1472 0.8896 -0.3318 0.9433 -0.0051 -0.0042 9.0E-4 0.0033 -2.225 0.459 1.767 -0.794 0.164 0.63 -0.742 0.153 0.589 7 H 1 0.396 0.8414 0.3678 0.8345 -0.4969 0.2381 -0.3831 -0.2126 0.8989 -0.0042 -0.0011 0.0053 -2.263 -0.575 2.838 -0.807 -0.205 1.013 -0.755 -0.192 0.947 8 H 1 0.884 -0.2672 0.3837 -0.3285 0.229 0.9163 0.3327 0.936 -0.1147 -0.006 1.0E-4 0.0059 -3.203 0.04 3.163 -1.143 0.014 1.129 -1.069 0.013 1.055 9 H 1 -0.3963 0.3514 0.8482 0.9062 0.2983 0.2998 -0.1477 0.8874 -0.4366 -0.0041 -0.0033 0.0074 -2.168 -1.773 3.941 -0.774 -0.633 1.406 -0.723 -0.591 1.315 10 H 1 0.4592 0.8395 0.2904 0.8659 -0.35 -0.3573 0.1983 -0.4156 0.8877 -0.0033 -0.0031 0.0064 -1.756 -1.643 3.399 -0.627 -0.586 1.213 -0.586 -0.548 1.134 11 H 1 0.0155 0.9656 -0.2595 0.9244 0.0851 0.3718 -0.3811 0.2457 0.8913 -0.0322 -0.0019 0.0341 -17.156 -1.028 18.184 -6.122 -0.367 6.488 -5.723 -0.343 6.065 12 H 1 0.9034 -0.3832 0.1922 -0.3592 -0.432 0.8272 0.234 0.8164 0.528 -0.0033 -0.0031 0.0064 -1.78 -1.64 3.42 -0.635 -0.585 1.22 -0.594 -0.547 1.141 13 H 1 -0.3938 0.1354 0.9092 0.9067 -0.1053 0.4084 0.1511 0.9852 -0.0813 -0.0044 -0.0032 0.0076 -2.349 -1.718 4.067 -0.838 -0.613 1.451 -0.784 -0.573 1.357 14 H 1 0.9571 0.238 -0.165 0.1007 0.2609 0.9601 -0.2716 0.9356 -0.2257 -0.0058 -2.0E-4 0.006 -3.108 -0.112 3.22 -1.109 -0.04 1.149 -1.037 -0.037 1.074 15 H 1 0.8528 -0.2636 0.4508 0.4579 0.7925 -0.4029 -0.2511 0.5501 0.7965 -0.0043 -0.0012 0.0054 -2.276 -0.629 2.905 -0.812 -0.224 1.037 -0.759 -0.21 0.969 16 H 1 0.0393 0.9244 0.3794 -0.0359 -0.3781 0.9251 0.9986 -0.05 0.0184 -0.3086 -0.0221 0.3307 -41.404 -2.967 44.372 -14.774 -1.059 15.833 -13.811 -0.99 14.801 17 C 13 -0.3624 -0.4915 0.7919 0.6844 0.4364 0.5841 -0.6326 0.7537 0.1782 -0.5309 0.2381 0.2928 -71.239 31.949 39.29 -25.42 11.4 14.02 -23.763 10.657 13.106 18 C 13 0.265 -0.5053 0.8212 0.8734 -0.2351 -0.4265 0.4086 0.8303 0.379 -0.4765 0.2215 0.255 -63.942 29.724 34.218 -22.816 10.606 12.21 -21.329 9.915 11.414 19 C 13 -0.1553 0.7923 0.59 -0.2485 -0.6094 0.7529 0.9561 -0.0296 0.2915 -0.0148 -0.0139 0.0287 -1.986 -1.865 3.851 -0.709 -0.666 1.374 -0.662 -0.622 1.285 20 C 13 0.468 0.6147 0.6349 -0.353 -0.5286 0.772 0.8101 -0.5855 -0.0304 -0.0299 -0.0053 0.0352 -15.971 -2.809 18.78 -5.699 -1.002 6.701 -5.327 -0.937 6.264 21 H 1 -0.4672 0.7177 0.5163 0.1945 -0.4862 0.8519 0.8625 0.4985 0.0875 -0.028 -0.0039 0.0319 -14.966 -2.075 17.041 -5.34 -0.74 6.081 -4.992 -0.692 5.684 22 H 1 0.4845 0.8698 0.0934 -0.635 0.2762 0.7215 0.6018 -0.4088 0.6861 -0.0199 0.0041 0.0158 -2.672 0.553 2.12 -0.954 0.197 0.756 -0.891 0.184 0.707 23 C 13 0.8396 0.0289 0.5424 -0.0355 0.9994 0.0015 -0.542 -0.0205 0.8401 -0.0032 -0.0014 0.0046 -1.705 -0.736 2.441 -0.608 -0.263 0.871 -0.569 -0.245 0.814 24 H 1 0.9516 -0.2957 0.0839 0.2881 0.7626 -0.5792 0.1073 0.5753 0.8109 -0.0045 3.0E-4 0.0041 -2.391 0.178 2.213 -0.853 0.064 0.79 -0.798 0.059 0.738 25 H 1 -0.4716 -0.3004 0.8291 0.0356 0.9329 0.3583 0.8811 -0.1985 0.4293 -0.0044 6.0E-4 0.0038 -2.355 0.31 2.044 -0.84 0.111 0.73 -0.785 0.104 0.682 26 H 1 0.9451 -0.3173 0.0782 0.3181 0.8387 -0.442 0.0747 0.4426 0.8936 -0.004 0.0017 0.0023 -2.149 0.904 1.245 -0.767 0.323 0.444 -0.717 0.302 0.415 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 C C H H H H H H H H H H C C C C H H C H H H H O 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 13 13 13 13 1 1 13 1 1 1 1 17 0.02930 0.05986 -0.01871 0.11456 -0.01957 0.05198 0.02195 -0.00063 -0.00043 0.00031 0.00374 -0.00424 0.00407 0.00023 -0.00025 -0.00062 0.23873 -0.02671 -0.01876 0.02986 0.00897 0.00708 -0.02338 -0.00682 0.00040 -0.00182 -0.00307 -0.01108 16.47073 33.64950 -10.51582 64.39139 -11.00056 29.21969 49.04771 -1.41250 -0.95687 0.68908 8.36669 -9.47752 9.09374 0.52431 -0.55896 -1.39079 134.18941 -15.01366 -10.54739 16.78555 20.05012 15.83423 -13.14100 -15.24817 0.88600 -4.07640 -6.85442 3.35786 5.87717 12.00698 -3.75231 22.97645 -3.92527 10.42631 17.50144 -0.50402 -0.34144 0.24588 2.98544 -3.38182 3.24487 0.18709 -0.19945 -0.49627 47.88212 -5.35725 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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)|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)|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) GINC-MOLSCI-D140-105 FOO 20-Jun-2026 0 Title Card Required 0 1 Version=ES64L-G16RevC.02 State=1-A HF=-503.8223632 S2=0.576682 S2-1=0. S2A=0.134764 RMSD=7.708e-09 Dipole=0.0006847,0.2681289,-0.0360166 Quadrupole=1.5569304,-1.346931,-0.2099993,-2.8967874,-1.1703792,1.1093616 PG=C01 [X(C11H16O1)] 0 1.158919 -0.069629 -0.328559 0 1.471976 -1.216456 0.647466 0 3.001821 -1.224104 0.474065 0 2.995761 -0.168295 -0.617298 0 3.037696 1.286409 -0.195275 0 1.52988 1.358935 0.104277 0 0.790102 -0.260217 -1.344362 0 1.102269 -1.007433 1.66385 0 0.998946 -2.151532 0.314557 0 3.40268 -2.19195 0.141478 0 3.563771 -0.921161 1.373449 0 3.380845 -0.441596 -1.607157 0 3.698692 1.491886 0.663563 0 3.338262 1.952485 -1.016408 0 0.989837 2.109648 -0.490063 0 1.279793 1.534651 1.162854 0 -0.846876 0.034804 -0.00635 0 -1.504588 1.16163 0.387335 0 -1.512336 -1.041446 -0.521915 0 -2.946222 1.206324 -0.06133 0 -1.117004 1.875655 1.118214 0 -1.074183 -1.826015 -1.144948 0 -3.558807 -0.161052 0.265416 0 -3.031824 1.399002 -1.14556 0 -3.52499 1.985796 0.455749 0 -3.603925 -0.291609 1.360894 0 -4.578041 -0.259899 -0.135828 0 -2.822321 -1.250054 -0.28216