Gaussian 16 20-Jun-2026 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 30 30 45 45 624 (5D, 7F) def2TZVPP 84 C1[X(C12H18)] UwB97XD def2TZVPP Stability #p uwb97xd/def2TZVPP stable=opt guess=(mix,always) Int=UltraFine 144.1284 0 1 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;18;22;24;5;6;9;10;11;12;13;14;19;20;21;23;25;26;27;28;29;30/rA:30nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0H0H0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8554,.0312,-.2964;-1.5875,-1.2363,-.599;-1.3041,1.1163,.1666;-3.0965,-.9068,-.5307;-1.3322,-1.648,-1.5905;-1.3225,-2.0175,.1368;-2.7195,1.3841,.5518;-3.4564,.0245,.6333;-3.3929,-.4232,-1.4775;-3.6749,-1.8419,-.4591;-2.8086,1.9248,1.5082;-3.191,2.0342,-.2061;-3.1855,-.4678,1.5837;-4.5466,.1862,.6613;1.0633,-.2367,-.5961;1.5194,1.1933,-.7233;2.7693,.4939,-.9579;1.471,-1.0445,.6432;.9205,-.789,-1.5289;1.3509,1.7651,.2013;1.064,1.7019,-1.5782;3.622,.034,.1851;3.1253,.3711,-1.9844;2.6694,-.3684,1.315;1.7454,-2.0656,.3323;.6373,-1.1349,1.3549;4.3274,.8198,.5129;4.2329,-.8263,-.1333;2.33,.5255,1.8609;3.1513,-1.0226,2.0562; /opt/g16/c02-avx2/g16/g16 /opt/g16/c02-avx2/g16/l1.exe "/fast/scratch/foo/job_813_F-TS-cyclohexyne-fo_tight_redo_stableSP/Gau-5664.inp" -scrdir="/fast/scratch/foo/job_813_F-TS-cyclohexyne-fo_tight_redo_stableSP/" nproc=64 mem=480GB #p uwb97xd/def2TZVPP stable=opt guess=(mix,always) Int=UltraFine 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=44,7=202,11=2,25=1,30=1,74=-58,75=-5,116=2/1,2,3 4/13=-1/1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 8/6=1,10=90,11=11/1 9/8=-3,42=1,46=1/14 5/5=2,8=3,17=40,38=5/8(-2) 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Title Card Required 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 12 12 12 12 1 1 12 12 1 1 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 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 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 (Enter /opt/g16/c02-avx2/g16/l101.exe) 0.10000e-02 0.10000e-05 F 702 A 624 A 918 702 699.3953262025 30 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Grimme-D2 -0.0226948883 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;18;22;24;5;6;9;10;11;12;13;14;19;20;21;23;25;26;27;28;29;30/rA:30nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0H0H0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8554,.0312,-.2964;-1.5875,-1.2363,-.599;-1.3041,1.1163,.1666;-3.0965,-.9068,-.5307;-1.3322,-1.648,-1.5905;-1.3225,-2.0175,.1368;-2.7195,1.3841,.5518;-3.4564,.0245,.6333;-3.3929,-.4232,-1.4775;-3.6749,-1.8419,-.4591;-2.8086,1.9248,1.5082;-3.191,2.0342,-.2062;-3.1855,-.4678,1.5837;-4.5466,.1862,.6613;1.0633,-.2367,-.5961;1.5194,1.1933,-.7233;2.7693,.4939,-.9579;1.471,-1.0445,.6432;.9205,-.789,-1.5289;1.3509,1.7651,.2013;1.064,1.7019,-1.5782;3.622,.034,.1851;3.1253,.3711,-1.9844;2.6694,-.3684,1.3149;1.7454,-2.0656,.3323;.6373,-1.1349,1.3549;4.3274,.8198,.5129;4.2329,-.8263,-.1333;2.33,.5255,1.8609;3.1513,-1.0226,2.0562; 0.000000 1.494655 0.000000 1.262223 2.490216 0.000000 2.440783 1.546075 2.791452 0.000000 2.172910 1.103443 3.275576 2.187501 0.000000 2.145429 1.105407 3.133990 2.196837 1.766339 0.000000 2.454480 3.077659 1.491082 2.561698 3.963214 3.700583 0.000000 2.762163 2.569266 2.458077 1.533622 3.500676 2.994946 1.548573 0.000000 2.835549 2.166145 3.071854 1.103690 2.399841 3.071471 2.799599 2.158745 0.000000 3.388899 2.177997 3.842328 1.101843 2.608794 2.433003 3.513113 2.173689 1.769025 0.000000 3.264464 3.990403 2.171778 3.501127 4.954331 4.430599 1.102229 2.189948 3.842982 4.336906 0.000000 3.078139 3.663494 2.131124 2.960366 4.350797 4.474871 1.104256 2.194049 2.774122 3.914379 1.759845 0.000000 3.035308 2.812245 2.838500 2.161387 3.860455 2.822412 2.170568 1.104051 3.068566 2.510201 2.423205 3.076242 0.000000 3.816532 3.516817 3.409314 2.172156 4.332060 3.940284 2.187509 1.102474 2.505339 2.475579 2.600104 2.450515 1.769500 0.000000 1.960331 2.832943 2.831420 4.213920 2.952722 3.065959 4.272449 4.691162 4.546310 5.004555 4.908243 4.838142 4.780895 5.764564 0.000000 2.678183 3.946045 2.961475 5.074919 4.117838 4.373289 4.430655 5.288234 5.226171 6.021930 4.924018 4.812746 5.497091 6.303010 1.506425 0.000000 3.713513 4.701469 4.271375 6.045850 4.670094 4.924269 5.761799 6.442949 6.251668 6.872588 6.264294 6.201804 6.545571 7.499235 1.890848 1.451326 0.000000 2.729839 3.306718 3.549267 4.717976 3.634756 3.001175 4.844201 5.042016 5.342357 5.322718 5.280049 5.650961 4.785408 6.142160 1.534450 2.622471 2.572145 0.000000 2.312073 2.711956 3.384369 4.140854 2.411678 3.052024 4.722393 4.949170 4.329161 4.834329 5.522144 5.159855 5.162460 5.969660 1.093424 2.222001 2.321610 2.255345 0.000000 2.849866 4.275819 2.733324 5.239692 4.696602 4.632398 4.103154 5.130895 5.487273 6.221349 4.362837 4.568023 5.241716 6.122463 2.173891 1.100075 2.229708 2.846639 3.114824 0.000000 2.849317 4.077028 2.999241 5.021250 4.118695 4.740320 4.353484 5.304597 4.938653 6.022342 4.957033 4.483079 5.723965 6.228286 2.173233 1.094050 2.179885 3.555693 2.495520 1.803548 0.000000 4.503259 5.419209 5.043666 6.821785 5.525055 5.353494 6.493993 7.092613 7.223746 7.561721 6.832115 7.111311 6.967829 8.183906 2.689034 2.567098 1.498414 2.449503 3.303586 2.855685 3.526251 0.000000 4.337161 5.168476 4.980161 6.515924 4.909266 5.476108 6.451350 7.091638 6.585929 7.312080 7.058510 6.769296 7.298047 8.117359 2.559083 2.201194 1.093369 3.412478 2.532664 3.141503 2.486954 2.251044 0.000000 3.896151 4.747365 4.394469 6.077987 5.107959 4.476940 5.717793 6.176070 6.674702 6.750440 5.941664 6.513790 5.861889 7.266695 2.499771 2.813449 2.433000 1.531150 3.364975 2.744132 3.902993 1.531670 3.411797 0.000000 3.399400 3.558548 4.410392 5.052878 3.652782 3.074517 5.646562 5.614071 5.689869 5.482313 6.167999 6.439394 5.332262 6.690878 2.161461 3.433056 3.043716 1.102157 2.402972 3.853200 4.278835 2.819948 3.634375 2.167972 0.000000 2.512949 2.962796 3.201456 4.189200 3.580168 2.470610 4.273013 4.315503 4.977138 4.731384 4.610779 5.209228 3.887362 5.394403 2.189653 3.243116 3.542279 1.099860 2.918302 3.201588 4.102801 3.412251 4.428233 2.172188 1.771954 0.000000 5.304522 6.359983 5.649895 7.693149 6.522623 6.333481 7.069511 7.825203 8.069017 8.489162 7.289227 7.649653 7.697254 8.897778 3.605617 3.090654 2.167314 3.413404 4.285334 3.138498 3.974950 1.105595 2.807663 2.191781 3.876199 4.259845 0.000000 5.162635 5.853374 5.875567 7.340632 5.811084 5.688115 7.327407 7.774117 7.753838 7.979405 7.735954 7.956236 7.622964 8.873329 3.257050 3.433637 2.136635 2.877279 3.594612 3.890170 4.303656 1.102171 2.467223 2.179855 2.817866 3.903614 1.770941 0.000000 3.878811 4.949955 4.052985 6.100735 5.481563 4.772894 5.286661 5.936390 6.693037 6.859041 5.337396 6.085274 5.611131 6.988734 2.867451 2.789443 2.853008 2.164556 3.899404 2.291229 3.848900 2.172293 3.929686 1.100946 3.064667 2.424495 2.427519 3.069992 0.000000 4.764332 5.436197 5.291147 6.763210 5.812998 4.968832 6.520868 6.839796 7.461422 7.320881 6.671393 7.395050 6.378601 7.916113 3.465832 3.911363 3.395690 2.195539 4.228962 3.801783 4.998848 2.199766 4.274272 1.099892 2.456906 2.612375 2.675669 2.449926 1.763281 0.000000 C12H18 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;18;22;24;5;6;9;10;11;12;13;14;19;20;21;23;25;26;27;28;29;30/rA:30nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0H0H0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8554,.0312,-.2964;-1.5875,-1.2363,-.599;-1.3041,1.1163,.1666;-3.0965,-.9068,-.5307;-1.3322,-1.648,-1.5905;-1.3225,-2.0175,.1368;-2.7195,1.3841,.5518;-3.4564,.0245,.6333;-3.3929,-.4232,-1.4775;-3.6749,-1.8419,-.4591;-2.8086,1.9248,1.5082;-3.191,2.0342,-.2062;-3.1855,-.4678,1.5837;-4.5466,.1862,.6613;1.0633,-.2367,-.5961;1.5194,1.1933,-.7233;2.7693,.4939,-.9579;1.471,-1.0445,.6432;.9205,-.789,-1.5289;1.3509,1.7651,.2013;1.064,1.7019,-1.5782;3.622,.034,.1851;3.1253,.3711,-1.9844;2.6694,-.3684,1.3149;1.7454,-2.0656,.3323;.6373,-1.1349,1.3549;4.3274,.8198,.5129;4.2329,-.8263,-.1333;2.33,.5255,1.8609;3.1513,-1.0226,2.0562; 2.2009485 0.4809732 0.4629345 -10.31445 -10.30909 -10.29282 -10.29037 -10.29017 -10.28644 -10.28557 -10.28039 -10.27618 -10.27219 -10.26173 -10.23630 -0.96830 -0.92012 -0.86309 -0.83507 -0.82369 -0.80419 -0.72186 -0.70199 -0.67646 -0.65925 -0.63467 -0.59996 -0.56468 -0.55557 -0.53820 -0.51735 -0.50925 -0.50415 -0.50102 -0.48160 -0.47015 -0.46287 -0.45625 -0.43166 -0.42910 -0.41977 -0.41603 -0.40720 -0.40369 -0.39808 -0.33701 -0.30267 -0.25236 0.01849 0.10036 0.11508 0.12326 0.13728 0.13964 0.15003 0.15329 0.15612 0.16698 0.17133 0.17305 0.18511 0.18620 0.19137 0.20155 0.20269 0.21088 0.21910 0.22858 0.23359 0.24232 0.24885 0.25421 0.26445 0.27003 0.28113 0.28253 0.29058 0.29327 0.30137 0.30399 0.31495 0.31681 0.32139 0.32686 0.33522 0.33995 0.36739 0.36866 0.37679 0.38482 0.39452 0.39924 0.41132 0.42151 0.44018 0.44540 0.45787 0.46095 0.46538 0.47214 0.47628 0.48000 0.48203 0.48619 0.48877 0.49201 0.49511 0.50186 0.50673 0.50806 0.51309 0.51649 0.51921 0.52165 0.52654 0.53500 0.53721 0.54744 0.54756 0.55403 0.55695 0.56066 0.56199 0.56899 0.57334 0.58091 0.58260 0.59978 0.60656 0.61252 0.61644 0.62490 0.63532 0.64246 0.67116 0.68768 0.69571 0.70390 0.73688 0.74716 0.75715 0.77082 0.78786 0.79781 0.80632 0.81185 0.81890 0.83178 0.84565 0.85571 0.86622 0.87246 0.87751 0.89571 0.91012 0.91967 0.92386 0.94055 0.94654 0.96050 0.97115 0.97834 0.99031 0.99402 0.99492 1.00913 1.01552 1.02936 1.03820 1.04696 1.06434 1.07074 1.07499 1.09100 1.09423 1.10107 1.11025 1.11387 1.11910 1.12892 1.13173 1.14174 1.15348 1.15629 1.16820 1.17477 1.19029 1.19300 1.19854 1.20215 1.21146 1.21575 1.22301 1.22875 1.23769 1.24289 1.25721 1.26702 1.27288 1.28041 1.28150 1.28872 1.30265 1.30813 1.31438 1.32164 1.32666 1.33449 1.35198 1.36115 1.36318 1.37270 1.38831 1.38979 1.39794 1.40659 1.41629 1.43264 1.44085 1.44250 1.45786 1.47090 1.47689 1.48565 1.49528 1.49882 1.50192 1.51214 1.52020 1.53115 1.53571 1.53747 1.54577 1.55619 1.56074 1.57701 1.58248 1.58651 1.60556 1.61473 1.61769 1.62231 1.62753 1.63853 1.64220 1.65586 1.67081 1.68623 1.69520 1.70586 1.70829 1.71831 1.73726 1.74131 1.75154 1.76432 1.77214 1.77618 1.78709 1.79933 1.82506 1.83037 1.83758 1.84966 1.85767 1.87538 1.89499 1.91084 1.92478 1.93528 1.95215 1.98198 1.99123 1.99701 2.03611 2.07517 2.08699 2.11851 2.12547 2.15993 2.19551 2.19678 2.21206 2.22240 2.25182 2.26393 2.28718 2.29607 2.32517 2.33197 2.36849 2.37082 2.38841 2.40878 2.44729 2.46078 2.48298 2.49625 2.51925 2.53423 2.54767 2.56698 2.58539 2.59645 2.60468 2.60932 2.62295 2.63182 2.64599 2.65361 2.66343 2.67050 2.68967 2.70357 2.70742 2.72183 2.73858 2.74578 2.75195 2.76244 2.78137 2.78818 2.79185 2.80418 2.81525 2.82583 2.83018 2.84871 2.85860 2.86473 2.87167 2.89378 2.90917 2.91055 2.92256 2.93854 2.94981 2.95714 2.96940 2.98389 2.98879 2.99410 3.00413 3.01109 3.01777 3.03485 3.05232 3.06165 3.06799 3.08761 3.09710 3.12018 3.12144 3.12866 3.13988 3.14627 3.15528 3.15819 3.17141 3.17306 3.17905 3.18364 3.19677 3.20327 3.21035 3.21792 3.22477 3.23034 3.23898 3.24602 3.25462 3.25611 3.26025 3.26783 3.27715 3.29141 3.29716 3.30627 3.31142 3.31761 3.32392 3.33563 3.33714 3.34846 3.36614 3.37173 3.38048 3.38506 3.39634 3.39723 3.40797 3.43586 3.44298 3.45538 3.45971 3.46439 3.48491 3.49443 3.50409 3.50799 3.51686 3.52674 3.54155 3.56092 3.56141 3.57224 3.58196 3.58971 3.59526 3.61267 3.62255 3.63131 3.63471 3.64275 3.65218 3.66050 3.67650 3.68631 3.70090 3.70820 3.71072 3.71785 3.73177 3.73665 3.75203 3.76418 3.77160 3.77468 3.78913 3.80815 3.81360 3.82201 3.82555 3.83404 3.85125 3.85329 3.86097 3.87298 3.87470 3.88942 3.90107 3.90511 3.91441 3.92035 3.93182 3.94347 3.95670 3.96745 3.97309 3.97673 3.97737 3.98980 3.99845 4.00581 4.01585 4.02470 4.03404 4.05018 4.05806 4.07557 4.08085 4.08594 4.09318 4.10209 4.11119 4.12443 4.13052 4.13793 4.15129 4.15475 4.17084 4.17563 4.18196 4.18637 4.19388 4.20392 4.20662 4.21838 4.22206 4.23090 4.24029 4.24890 4.25836 4.26424 4.27562 4.28866 4.29373 4.30504 4.31049 4.32225 4.32574 4.33624 4.35856 4.36068 4.37112 4.37669 4.38493 4.38824 4.40392 4.41481 4.41714 4.43624 4.44105 4.44571 4.45527 4.46732 4.47655 4.48510 4.50015 4.50986 4.51660 4.52795 4.53817 4.55227 4.57358 4.58143 4.59477 4.61429 4.61716 4.62788 4.64446 4.66315 4.68127 4.69301 4.70125 4.71541 4.71988 4.73016 4.75025 4.76095 4.76537 4.77888 4.79334 4.80390 4.81916 4.82803 4.86932 4.87218 4.87753 4.88452 4.90344 4.90863 4.91265 4.93460 4.93664 4.95692 4.96757 4.96892 4.97592 4.99225 5.00434 5.01545 5.02238 5.03658 5.04146 5.05559 5.06390 5.07816 5.08969 5.09754 5.10228 5.11770 5.13215 5.14191 5.16012 5.18244 5.21170 5.23260 5.26695 5.27254 5.28018 5.31100 5.32306 5.32822 5.35913 5.37118 5.38504 5.40184 5.42091 5.42484 5.45595 5.46920 5.48502 5.49544 5.50712 5.51104 5.51582 5.54869 5.55691 5.56866 5.58255 5.58536 5.59863 5.60395 5.61299 5.63503 5.64476 5.66456 5.68204 5.68713 5.69502 5.70496 5.74490 5.76097 5.77734 5.78908 5.79355 5.81213 5.82682 5.84954 5.86135 5.87914 5.91261 5.92249 6.02763 22.42071 23.11588 23.24412 23.41126 23.43477 23.44921 23.47163 23.51493 23.53465 23.55352 23.63434 23.74335 -10.31340 -10.31321 -10.29255 -10.29055 -10.28931 -10.28659 -10.28567 -10.28003 -10.27637 -10.27186 -10.26500 -10.23106 -0.97235 -0.91927 -0.86452 -0.83624 -0.82206 -0.80343 -0.72306 -0.70104 -0.67734 -0.66032 -0.63730 -0.60145 -0.56654 -0.55390 -0.53747 -0.51756 -0.51061 -0.50474 -0.50013 -0.48200 -0.46869 -0.46330 -0.45586 -0.43174 -0.43081 -0.41816 -0.41596 -0.40748 -0.40346 -0.39789 -0.34294 -0.30193 -0.22991 0.00856 0.10042 0.11529 0.12324 0.13885 0.13985 0.15040 0.15277 0.15610 0.16669 0.17096 0.17304 0.18535 0.18634 0.19059 0.20058 0.20199 0.21073 0.21941 0.22842 0.23368 0.24271 0.24852 0.25459 0.26393 0.26997 0.28105 0.28273 0.29033 0.29377 0.30065 0.30434 0.31559 0.31737 0.32123 0.32683 0.33458 0.34091 0.36446 0.36889 0.37684 0.38495 0.39223 0.39851 0.41202 0.42208 0.43943 0.44667 0.45784 0.46150 0.46483 0.47139 0.47608 0.48004 0.48111 0.48516 0.48872 0.49200 0.49476 0.50197 0.50692 0.50854 0.51305 0.51620 0.51953 0.52171 0.52685 0.53475 0.53727 0.54700 0.54799 0.55279 0.55723 0.56119 0.56202 0.56907 0.57246 0.58069 0.58297 0.59953 0.60560 0.61196 0.61649 0.62672 0.63646 0.64276 0.67131 0.68741 0.69554 0.70429 0.73654 0.74794 0.75712 0.77074 0.78803 0.79865 0.80654 0.81237 0.81822 0.83159 0.84626 0.85486 0.86688 0.87186 0.87694 0.89696 0.90985 0.91931 0.92258 0.94055 0.94747 0.96068 0.97094 0.97822 0.98869 0.99365 0.99474 1.00850 1.01506 1.03043 1.03796 1.04667 1.06499 1.07050 1.07414 1.09077 1.09431 1.10169 1.11100 1.11311 1.11932 1.12747 1.13238 1.14178 1.15296 1.15587 1.16735 1.17441 1.19015 1.19269 1.19857 1.20311 1.21123 1.21570 1.22358 1.22821 1.23788 1.24286 1.25764 1.26800 1.27366 1.28032 1.28141 1.28878 1.30252 1.30833 1.31447 1.32124 1.32646 1.33468 1.35258 1.36152 1.36417 1.37303 1.38829 1.39041 1.39768 1.40700 1.41592 1.43259 1.44060 1.44247 1.45825 1.47052 1.47681 1.48625 1.49477 1.49919 1.50136 1.51216 1.52025 1.53096 1.53536 1.53716 1.54644 1.55574 1.56131 1.57688 1.58244 1.58678 1.60605 1.61333 1.61725 1.62194 1.62790 1.63793 1.64248 1.65600 1.67053 1.68522 1.69472 1.70614 1.70849 1.71823 1.73571 1.74153 1.75199 1.76345 1.77115 1.78077 1.78623 1.79897 1.82584 1.83023 1.83778 1.85028 1.85793 1.87545 1.89486 1.91179 1.92236 1.93444 1.95215 1.98278 1.99146 1.99742 2.03318 2.07672 2.08832 2.11758 2.12445 2.15859 2.19466 2.19646 2.21274 2.22229 2.25288 2.26398 2.28741 2.29409 2.32379 2.33206 2.36863 2.37089 2.38802 2.40950 2.44770 2.46032 2.48260 2.49589 2.51955 2.53414 2.54770 2.56729 2.58503 2.59674 2.60463 2.61093 2.62232 2.63084 2.64681 2.65276 2.66181 2.67038 2.68906 2.70272 2.70845 2.72244 2.73939 2.74756 2.75108 2.76193 2.78226 2.78796 2.79211 2.80449 2.81558 2.82569 2.83023 2.84790 2.85802 2.86523 2.87112 2.89341 2.90929 2.91056 2.92194 2.93823 2.95001 2.95630 2.96880 2.98382 2.98870 2.99387 3.00371 3.01104 3.01812 3.03453 3.05162 3.06031 3.06676 3.08780 3.09768 3.11985 3.12152 3.12903 3.13966 3.14620 3.15484 3.15846 3.17055 3.17221 3.17872 3.18366 3.19688 3.20378 3.21038 3.21668 3.22536 3.23124 3.24112 3.24381 3.25457 3.25586 3.26006 3.26790 3.27692 3.29116 3.29751 3.30575 3.31243 3.31729 3.32654 3.33470 3.33748 3.34943 3.36458 3.37039 3.37984 3.38390 3.39526 3.39796 3.40792 3.43684 3.44283 3.45518 3.46052 3.46575 3.48582 3.49460 3.50492 3.51175 3.51818 3.52627 3.54082 3.56099 3.56176 3.57273 3.58176 3.59006 3.59537 3.61217 3.62217 3.63047 3.63441 3.64144 3.65236 3.65987 3.67678 3.68665 3.70126 3.70826 3.71038 3.71978 3.73195 3.73661 3.75250 3.76453 3.77079 3.77423 3.78878 3.80890 3.81260 3.82304 3.82507 3.83403 3.85102 3.85270 3.86159 3.87235 3.87431 3.88945 3.90308 3.90553 3.91519 3.92055 3.93167 3.94332 3.95568 3.96770 3.97291 3.97666 3.97800 3.98950 3.99812 4.00581 4.01624 4.02305 4.03361 4.04971 4.05869 4.07463 4.08035 4.08562 4.09354 4.10206 4.11074 4.12429 4.13107 4.13761 4.15079 4.15384 4.17106 4.17558 4.18191 4.18635 4.19378 4.20366 4.20648 4.21770 4.22193 4.23058 4.24058 4.24971 4.25912 4.26467 4.27513 4.28806 4.29383 4.30463 4.31062 4.32201 4.32608 4.33584 4.35785 4.36041 4.37120 4.37611 4.38494 4.38804 4.40382 4.41486 4.41715 4.43565 4.44163 4.44580 4.45474 4.46681 4.47613 4.48538 4.50033 4.50980 4.51616 4.52726 4.53752 4.55117 4.57326 4.58114 4.59513 4.61434 4.61735 4.62753 4.64451 4.66321 4.68172 4.69202 4.70088 4.71450 4.71862 4.72962 4.75042 4.76073 4.76521 4.77902 4.79229 4.80381 4.81890 4.82843 4.86881 4.87089 4.87693 4.88493 4.90394 4.90871 4.91273 4.93332 4.93605 4.95636 4.96718 4.96841 4.97597 4.99166 5.00423 5.01520 5.02184 5.03654 5.04089 5.05505 5.06407 5.07804 5.08987 5.09782 5.10264 5.11791 5.13230 5.14252 5.16094 5.18194 5.21103 5.23127 5.26584 5.27276 5.28074 5.31139 5.32286 5.32866 5.35872 5.37173 5.38472 5.40289 5.42156 5.42430 5.45544 5.46953 5.48482 5.49535 5.50724 5.51148 5.51636 5.54845 5.55717 5.56900 5.58203 5.58474 5.59784 5.60430 5.61325 5.63524 5.64386 5.66437 5.68252 5.68698 5.69480 5.70591 5.74527 5.76041 5.77759 5.78924 5.79315 5.81180 5.82719 5.84971 5.86144 5.87984 5.91237 5.92182 6.02653 22.42301 23.11166 23.24437 23.41179 23.43494 23.44914 23.47164 23.51485 23.53498 23.55371 23.63491 23.74335 1-A. 1.5796 -1.5427 -0.4953 2.2628 -69.6906 -76.8308 -73.6882 0.4340 -0.4464 0.0379 3.7126 -3.4276 -0.2850 0.4340 -0.4464 0.0379 8.9043 -8.4288 -3.9038 1.5975 -0.3635 -0.2207 4.8258 -0.7191 0.7103 -0.1920 -2767.9889 -515.2195 -370.3066 -16.4735 4.1933 1.4637 -1.1860 -7.7879 -1.3047 -546.4176 -526.0627 -144.0125 1.4499 3.3747 -1.4950 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 698 698 698 698 698 MxSgAt= 30 MxSgA2= 30. 1 open 1 0 1 -467.741886495914 -467.828061118845 -0.086174622932 -467.919598492523 -0.091537373678 -467.932048915368 -0.012450422844 -467.933899446545 -0.001850531177 -467.935187187538 -0.001287740994 -467.935809967073 -0.000622779534 -467.936206882686 -0.000396915614 -467.936491232705 -0.000284350019 -467.936681540810 -0.000190308105 -467.936783335650 -0.000101794840 -467.936839664258 -0.000056328608 -467.936869532370 -0.000029868112 -467.936883568467 -0.000014036097 -467.936887254911 -0.000003686444 -467.936845859279 0.000041395632 -467.936852595076 -0.000006735797 -467.936852620957 -0.000000025881 -467.936852630428 -0.000000009471 -467.936852634230 -0.000000003802 -467.936852634820 -0.000000000590 -467.936852635296 -0.000000000475 -467.936852635529 -0.000000000234 -467.936852635715 -0.000000000186 -467.936852635852 -0.000000000137 -467.936852635980 -0.000000000128 -467.936852636113 -0.000000000132 -467.936852636236 -0.000000000124 -467.936852636287 -0.000000000051 -467.936852636295 -0.000000000007 -467.936852636 30 0.2417 4.650289710199e+02 -2.482667896405e+03 8.503294414350e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 64424509440 LenX= 64423472042 LenY= 64422978536 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.2417 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 C C C C H H C C H H 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 1 1 1 1 13 13 13 13 1 1 1 13 1 13 1 1 1 1 1 1 -0.06583 0.02925 0.15973 -0.00964 -0.00210 -0.00150 0.01236 0.00849 0.00020 0.00076 0.00182 0.00061 -0.00034 0.00175 -0.05795 -0.00320 -0.03473 -0.00565 -0.00479 -0.00185 -0.00022 0.00925 0.00420 -0.00511 0.00049 0.00197 -0.00912 -0.00160 0.00012 0.00025 -37.00008 16.44227 89.78423 -5.41889 -4.69606 -3.35128 6.94551 4.77387 0.44175 1.69721 4.05656 1.35928 -0.76674 3.91499 -32.57142 -1.79817 -19.52245 -3.17520 -10.70253 -4.13144 -0.49937 5.20093 9.37855 -2.87349 1.10343 4.41352 -20.38983 -3.57525 0.26320 0.54846 -13.20255 5.86701 32.03724 -1.93360 -1.67567 -1.19582 2.47833 1.70344 0.15763 0.60561 1.44748 0.48502 -0.27359 1.39697 -11.62229 -0.64163 -6.96610 -1.13299 -3.81893 -1.47420 -0.17819 1.85582 3.34650 -1.02533 0.39373 1.57485 -7.27560 -1.27574 0.09392 0.19570 -12.34190 5.48455 29.94879 -1.80755 -1.56644 -1.11787 2.31677 1.59239 0.14735 0.56613 1.35312 0.45341 -0.25576 1.30590 -10.86466 -0.59980 -6.51199 -1.05913 -3.56998 -1.37810 -0.16657 1.73484 3.12835 -0.95849 0.36806 1.47219 -6.80131 -1.19257 0.08779 0.18295 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 -0.183354 -0.003731 0.061042 -0.009198 -0.002012 -0.001643 0.045694 -0.002200 -0.000955 -0.000788 0.001660 0.005729 -0.001069 0.002538 0.151553 0.003205 -0.010744 -0.001403 -0.002820 0.007795 0.000487 0.000412 0.012384 0.003761 0.000555 -0.001206 -0.000270 -0.001191 0.002192 0.001232 0.150515 0.025797 0.066475 0.005684 -0.000570 0.000700 -0.025342 0.017419 0.000750 0.000777 -0.003159 -0.002099 0.001329 -0.000139 -0.096092 -0.019976 -0.181333 0.002139 -0.005466 -0.004749 -0.003413 0.002077 0.007230 0.003630 -0.001121 0.002101 0.001808 -0.000269 0.001032 0.000511 0.032840 -0.022065 -0.127517 0.003514 0.002582 0.000943 -0.020352 -0.015218 0.000205 0.000011 0.001499 -0.003629 -0.000261 -0.002398 -0.055461 0.016771 0.192076 -0.000736 0.008286 -0.003047 0.002927 -0.002489 -0.019614 -0.007390 0.000567 -0.000895 -0.001538 0.001460 -0.003225 -0.001743 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 0.037330 0.030708 0.284963 0.004585 -0.000674 -0.001434 0.009524 0.022296 0.001055 0.000215 -0.002426 -0.002985 0.001800 0.000304 -0.011562 -0.021450 -0.277558 -0.001299 -0.002595 0.002117 0.002590 -0.001287 -0.010400 -0.001521 -0.001738 -0.001089 -0.000935 0.003144 -0.000465 -0.000159 0.053275 0.004740 0.073293 0.000072 -0.001869 0.001809 -0.009407 0.000174 0.000370 0.000247 -0.006880 0.003178 0.000196 -0.000009 -0.054776 0.004623 -0.001497 0.000194 0.000349 0.001217 -0.005123 -0.004312 0.012643 0.007499 0.001063 0.000344 -0.003783 -0.002827 0.001788 0.000074 0.033538 0.009365 0.019723 0.000694 0.001364 -0.001219 -0.000958 -0.000383 0.001598 0.000529 0.003228 -0.002542 -0.002847 -0.000386 0.008744 0.008926 -0.002191 0.003748 0.002863 -0.002404 0.002369 -0.000712 -0.006090 0.005360 0.001343 0.000708 -0.000034 0.002626 -0.000506 0.001355 0.9736 -0.0838 -0.2123 0.1759 -0.3176 0.9318 0.1455 0.9445 0.2945 -0.1982 0.0315 0.1667 -26.595 4.222 22.373 -9.49 1.507 7.983 -8.871 1.408 7.463 1 C 13 0.4355 -0.4158 0.7984 0.7316 -0.3533 -0.5831 0.5245 0.8381 0.1503 -0.0244 -0.0223 0.0467 -3.268 -2.998 6.266 -1.166 -1.07 2.236 -1.09 -1.0 2.09 2 C 13 0.6918 -0.6293 -0.354 0.1623 -0.3422 0.9255 0.7036 0.6977 0.1347 -0.2357 -0.122 0.3576 -31.627 -16.366 47.993 -11.285 -5.84 17.125 -10.55 -5.459 16.009 3 C 13 0.962 -0.2729 0.0086 -0.0593 -0.1781 0.9822 0.2665 0.9454 0.1875 -0.0105 0.0034 0.0071 -1.409 0.454 0.955 -0.503 0.162 0.341 -0.47 0.151 0.318 4 C 13 0.9457 0.1017 0.3088 0.0114 0.9389 -0.344 -0.3249 0.3289 0.8867 -0.0027 -0.0011 0.0038 -1.438 -0.575 2.013 -0.513 -0.205 0.718 -0.48 -0.192 0.671 5 H 1 0.9002 0.2469 -0.3588 0.0441 0.7679 0.639 0.4333 -0.5911 0.6803 -0.0028 -4.0E-4 0.0032 -1.471 -0.212 1.683 -0.525 -0.076 0.6 -0.491 -0.071 0.561 6 H 1 -0.1375 0.989 -0.0552 0.1279 0.073 0.9891 0.9822 0.1289 -0.1365 -0.0266 -0.0216 0.0483 -3.571 -2.904 6.475 -1.274 -1.036 2.31 -1.191 -0.969 2.16 7 C 13 0.8173 -0.5345 -0.2154 0.183 -0.1138 0.9765 0.5464 0.8375 -0.0048 -0.0168 -0.0151 0.032 -2.258 -2.032 4.29 -0.806 -0.725 1.531 -0.753 -0.678 1.431 8 C 13 0.7362 -0.5744 0.3579 -0.6072 -0.3273 0.724 0.2987 0.7503 0.5897 -0.0016 -8.0E-4 0.0024 -0.853 -0.441 1.294 -0.304 -0.158 0.462 -0.285 -0.147 0.432 9 H 1 0.9682 -0.0478 -0.2455 0.1921 -0.4862 0.8525 0.1601 0.8725 0.4616 -9.0E-4 -2.0E-4 0.0011 -0.459 -0.126 0.585 -0.164 -0.045 0.209 -0.153 -0.042 0.195 10 H 1 0.5492 -0.4167 0.7244 0.4983 0.8591 0.1164 -0.6709 0.2971 0.6795 -0.0056 -0.0041 0.0097 -2.974 -2.203 5.177 -1.061 -0.786 1.847 -0.992 -0.735 1.727 11 H 1 -0.0967 0.5302 0.8424 0.4547 0.7764 -0.4365 0.8854 -0.3408 0.3161 -0.0056 -0.0024 0.008 -2.985 -1.29 4.275 -1.065 -0.46 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-MOLSCI-D140-105 FOO 20-Jun-2026 0 Title Card Required 0 1 Version=ES64L-G16RevC.02 State=1-A HF=-467.9368526 S2=0.241711 S2-1=0. S2A=0.012201 RMSD=4.528e-09 Dipole=0.6214773,-0.6069386,-0.1948632 Quadrupole=2.760235,-2.5483089,-0.211926,0.3226648,-0.3318719,0.0281635 PG=C01 [X(C12H18)] 0 -0.855414 0.031193 -0.296374 0 -1.587503 -1.236256 -0.599049 0 -1.304118 1.116316 0.166637 0 -3.09653 -0.906836 -0.530731 0 -1.332199 -1.647955 -1.590467 0 -1.322544 -2.017477 0.13676 0 -2.719494 1.384081 0.551784 0 -3.456401 0.024524 0.633339 0 -3.392889 -0.423196 -1.477512 0 -3.674904 -1.841938 -0.459136 0 -2.80857 1.924757 1.508154 0 -3.190986 2.034166 -0.206151 0 -3.185524 -0.467756 1.583715 0 -4.546598 0.186207 0.661251 0 1.063256 -0.236739 -0.596068 0 1.519434 1.193308 -0.723284 0 2.76928 0.493903 -0.957941 0 1.470981 -1.044465 0.643237 0 0.920484 -0.788988 -1.52892 0 1.350868 1.76509 0.201278 0 1.064024 1.701913 -1.578192 0 3.622029 0.034048 0.185124 0 3.125289 0.37108 -1.984405 0 2.669356 -0.368356 1.314946 0 1.745372 -2.065622 0.332273 0 0.637319 -1.134925 1.354937 0 4.327354 0.819798 0.512926 0 4.232893 -0.826323 -0.133289 0 2.330044 0.525462 1.860876 0 3.151309 -1.022614 2.056182