Gaussian 16 20-Jun-2026 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 29 29 42 42 593 (5D, 7F) def2TZVPP 81 C1[X(C11H18)] UwB97XD def2TZVPP Stability #p uwb97xd/def2TZVPP stable=opt guess=(mix,always) Int=UltraFine 132.1177 0 1 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;5;6;9;10;12;13;15;16;17;18;19;20;24;25;26;27;28;29/rA:29nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4917,.3415,-.1394;-.0378,1.7333,-.0186;.0374,-.8115,-.2889;-1.5218,1.827,-.3832;.117,2.0878,1.0169;.5422,2.4213,-.657;-.9058,-1.9211,-.3956;-2.4956,1.002,.4825;-1.8072,2.8898,-.3157;-1.6449,1.5473,-1.4433;-2.2035,-1.631,.3782;-1.1413,-2.0957,-1.4603;-.4676,-2.8641,-.0245;-2.9737,-.3711,-.0401;-2.0777,.8818,1.4978;-3.4013,1.6149,.614;-2.8665,-2.5037,.2547;-1.9701,-1.5717,1.455;-3.0523,-.3374,-1.1418;-4.0062,-.5075,.3201;2.4431,.5443,.018;3.0554,-.8077,.1086;4.346,-.1166,.1594;2.5871,1.0965,-.9152;2.4545,1.1634,.92;2.8453,-1.4192,-.7814;2.7513,-1.3478,1.0157;4.907,.0888,-.754;4.8188,.121,1.1142; /opt/g16/c02-avx2/g16/g16 /opt/g16/c02-avx2/g16/l1.exe "/fast/scratch/foo/job_821_B-TS-cyclooctyne-fo_tight_redo_stableSP/Gau-14839.inp" -scrdir="/fast/scratch/foo/job_821_B-TS-cyclooctyne-fo_tight_redo_stableSP/" nproc=64 mem=480GB #p uwb97xd/def2TZVPP stable=opt guess=(mix,always) Int=UltraFine 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=44,7=202,11=2,25=1,30=1,74=-58,75=-5,116=2/1,2,3 4/13=-1/1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 8/6=1,10=90,11=11/1 9/8=-3,42=1,46=1/14 5/5=2,8=3,17=40,38=5/8(-2) 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Title Card Required 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 12 12 12 12 1 1 12 12 1 1 12 1 1 12 1 1 1 1 1 1 12 12 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 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 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 (Enter /opt/g16/c02-avx2/g16/l101.exe) 0.10000e-02 0.10000e-05 F 666 A 593 A 867 666 603.2228832109 29 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 -0.0210238593 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 0 132.1177 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;5;6;9;10;12;13;15;16;17;18;19;20;24;25;26;27;28;29/rA:29nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4917,.3415,-.1394;-.0378,1.7333,-.0186;.0374,-.8115,-.2889;-1.5218,1.827,-.3832;.117,2.0878,1.0169;.5422,2.4213,-.657;-.9058,-1.9211,-.3956;-2.4956,1.002,.4825;-1.8072,2.8898,-.3157;-1.6449,1.5473,-1.4433;-2.2035,-1.631,.3782;-1.1413,-2.0956,-1.4603;-.4676,-2.8641,-.0245;-2.9737,-.3711,-.0401;-2.0776,.8818,1.4978;-3.4013,1.6149,.614;-2.8665,-2.5037,.2547;-1.9701,-1.5717,1.455;-3.0523,-.3374,-1.1418;-4.0062,-.5075,.3201;2.4431,.5443,.018;3.0554,-.8077,.1086;4.346,-.1166,.1594;2.5871,1.0965,-.9152;2.4545,1.1634,.92;2.8453,-1.4192,-.7814;2.7513,-1.3478,1.0157;4.907,.0889,-.754;4.8188,.121,1.1142; 0.000000 1.494013 0.000000 1.248275 2.560230 0.000000 2.513989 1.530990 3.066178 0.000000 2.127683 1.105348 3.180787 2.171163 0.000000 2.143798 1.103322 3.292610 2.165223 1.758935 0.000000 2.671759 3.774992 1.460245 3.798402 4.371851 4.584941 0.000000 3.122021 2.612775 3.209335 1.542187 2.879280 3.541328 3.441404 0.000000 3.436510 2.134573 4.135537 1.102535 2.474154 2.419816 4.895283 2.162127 0.000000 2.778285 2.155739 3.118728 1.103302 3.073937 2.483032 3.697784 2.174852 1.760769 0.000000 3.379798 4.020738 2.477547 3.605839 4.429725 5.003165 1.538511 2.651211 4.590875 3.705595 0.000000 3.217356 4.237614 2.100172 4.085563 5.022088 4.886963 1.104291 3.899226 5.158296 3.677577 2.173511 0.000000 3.348034 4.617441 2.130256 4.821412 5.093875 5.418015 1.104061 4.395056 5.914926 4.781112 2.167055 1.762389 0.000000 3.539337 3.612287 3.053300 2.656570 4.088542 4.532074 2.608688 1.545043 3.474216 2.723063 1.534778 2.889397 3.534964 0.000000 3.094173 2.680539 3.245425 2.177281 2.549934 3.725138 3.579765 1.104539 2.719194 3.046401 2.753837 4.300268 4.352159 2.176695 0.000000 4.164638 3.424447 4.304280 2.138186 3.572661 4.220953 4.444114 1.101421 2.242946 2.705992 3.467862 4.814383 5.392159 2.134227 1.752257 0.000000 4.419052 5.101775 3.404637 4.579250 5.528465 6.058514 2.146312 3.532572 5.526006 4.559138 1.102868 2.466574 2.441882 2.155500 3.691737 4.168635 0.000000 3.501853 4.102212 2.765661 3.889853 4.235564 5.168753 2.163227 2.801051 4.802795 4.270136 1.103414 3.075750 2.473172 2.164280 2.456239 3.593029 1.764305 0.000000 3.745124 3.825832 3.240160 2.757291 4.537231 4.556997 2.769920 2.177702 3.556366 2.371495 2.168910 2.616235 3.783298 1.104994 3.066616 2.648840 2.584047 3.072138 0.000000 4.600319 4.569869 4.100460 3.480861 4.921552 5.497270 3.481819 2.141661 4.096474 3.592693 2.124933 3.728199 4.265464 1.101958 2.652627 2.226383 2.299546 2.562496 1.753806 0.000000 1.968224 2.751410 2.778443 4.186508 2.965025 2.755429 4.179057 4.981602 4.866003 4.455664 5.143231 4.690704 4.482264 5.493953 4.768767 5.971449 6.126832 5.100855 5.685285 6.541482 0.000000 2.820467 4.005160 3.044108 5.304201 4.224194 4.162824 4.145524 5.850561 6.123461 5.481522 5.329840 4.661868 4.081411 6.046787 5.579696 6.914724 6.161747 5.258557 6.252160 7.071176 1.486943 0.000000 3.892910 4.761487 4.387234 6.205071 4.845560 4.645046 5.580831 6.939974 6.864830 6.420858 6.725875 6.053980 5.545514 7.326861 6.637115 7.951390 7.597848 6.609743 7.515123 8.362867 2.019329 1.464830 0.000000 2.358550 2.846060 3.245615 4.207150 3.289004 2.450248 4.645081 5.272287 4.783890 4.288587 5.662394 4.938472 5.080439 5.817478 5.256338 6.202286 6.638696 5.788399 5.823341 6.897158 1.093861 2.212111 2.391632 0.000000 2.377031 2.723463 3.347200 4.236678 2.515521 2.779589 4.747266 4.971996 4.761227 4.747342 5.458850 5.405268 5.064658 5.722049 4.577462 5.881064 6.496354 5.229107 6.068641 6.700131 1.094127 2.214685 2.407240 1.841230 0.000000 3.008619 4.339682 2.914824 5.455991 4.793429 4.479904 3.804125 5.998744 6.358469 5.422144 5.184578 4.100194 3.692618 5.958939 5.892762 7.083245 5.905427 5.311525 6.006840 6.999087 2.157784 1.100049 2.198628 2.532484 3.117267 0.000000 3.048621 4.282815 3.058571 5.504165 4.329389 4.678093 3.961680 5.773755 6.364758 5.809878 5.003692 4.673576 3.707026 5.902949 5.340652 6.840552 5.785749 4.747068 6.273591 6.844993 2.161136 1.098677 2.189109 3.119313 2.530523 1.800914 0.000000 4.465018 5.262739 4.973928 6.669928 5.484187 4.949887 6.160925 7.560512 7.288191 6.747503 7.402642 6.469391 6.175582 7.926344 7.381368 8.557295 8.256266 7.411562 7.980158 8.997446 2.621839 2.230716 1.091433 2.534364 3.157828 2.554540 3.137331 0.000000 4.510411 5.241133 5.069482 6.734664 5.097557 5.168946 6.262623 7.394298 7.322207 7.096048 7.274872 6.860331 6.176759 7.892894 6.948868 8.369646 8.166453 7.004992 8.200856 8.882885 2.650408 2.232269 1.091602 3.170222 2.591210 3.140051 2.538009 1.870550 0.000000 C11H18 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 0 132.1177 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;5;6;9;10;12;13;15;16;17;18;19;20;24;25;26;27;28;29/rA:29nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4917,.3415,-.1394;-.0378,1.7333,-.0186;.0374,-.8115,-.2889;-1.5218,1.827,-.3832;.117,2.0878,1.0169;.5422,2.4213,-.657;-.9058,-1.9211,-.3956;-2.4956,1.002,.4825;-1.8072,2.8898,-.3157;-1.6449,1.5473,-1.4433;-2.2035,-1.631,.3782;-1.1413,-2.0956,-1.4603;-.4676,-2.8641,-.0245;-2.9737,-.3711,-.0401;-2.0776,.8818,1.4978;-3.4013,1.6149,.614;-2.8665,-2.5037,.2547;-1.9701,-1.5717,1.455;-3.0523,-.3374,-1.1418;-4.0062,-.5075,.3201;2.4431,.5443,.018;3.0554,-.8077,.1086;4.346,-.1166,.1594;2.5871,1.0965,-.9152;2.4545,1.1634,.92;2.8453,-1.4192,-.7814;2.7513,-1.3478,1.0157;4.907,.0889,-.754;4.8188,.121,1.1142; 1.8939540 0.5910774 0.4733696 -10.29885 -10.29838 -10.29240 -10.28535 -10.28280 -10.28221 -10.27914 -10.27893 -10.27842 -10.27782 -10.25898 -0.92187 -0.90825 -0.88004 -0.85575 -0.77784 -0.76510 -0.71997 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0.87783 0.89331 0.89751 0.90838 0.91187 0.92890 0.94235 0.94783 0.95496 0.95974 0.97742 0.98404 0.99438 0.99868 1.00595 1.01623 1.02720 1.04228 1.05043 1.05592 1.06309 1.06885 1.07068 1.07549 1.09364 1.11199 1.13745 1.13832 1.14770 1.15382 1.15922 1.16446 1.17339 1.18020 1.18040 1.18548 1.19455 1.19741 1.21640 1.22752 1.22979 1.23324 1.23829 1.24944 1.25431 1.25937 1.26433 1.28429 1.29123 1.29550 1.29952 1.30925 1.31613 1.32226 1.33364 1.34919 1.35415 1.37397 1.38753 1.40067 1.41394 1.42058 1.43126 1.43814 1.45362 1.45879 1.46973 1.47302 1.48781 1.49332 1.50576 1.50913 1.51418 1.51561 1.52953 1.53426 1.53854 1.54707 1.55711 1.55907 1.56495 1.58129 1.58793 1.59305 1.59646 1.60036 1.61237 1.61872 1.63216 1.63573 1.64707 1.65332 1.67135 1.67525 1.67876 1.69942 1.70311 1.71201 1.72049 1.72926 1.75634 1.76286 1.77573 1.77984 1.80124 1.82339 1.82632 1.84074 1.85209 1.87996 1.88515 1.91069 1.92641 1.93589 1.95165 1.98090 1.99671 2.01224 2.03264 2.09790 2.12047 2.13861 2.14992 2.18127 2.19395 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4.94629 4.95391 4.96520 4.97269 4.98089 4.99238 5.02963 5.05394 5.06453 5.07721 5.10151 5.10363 5.12532 5.13096 5.14346 5.17292 5.17794 5.19535 5.20185 5.22167 5.23280 5.24782 5.26053 5.26381 5.29155 5.30946 5.33265 5.37145 5.41800 5.42102 5.45201 5.45725 5.47968 5.48260 5.49588 5.50163 5.51516 5.53234 5.53523 5.53857 5.55249 5.56247 5.57535 5.58910 5.59772 5.61785 5.61975 5.63560 5.64568 5.64719 5.65079 5.66151 5.69484 5.71598 5.72790 5.74237 5.76522 5.77958 5.80863 5.82803 5.84460 5.88374 5.89915 5.90743 5.91547 5.95899 6.08020 22.84674 23.30806 23.36920 23.41203 23.43053 23.47468 23.50687 23.53835 23.60234 23.68407 23.78428 -10.30110 -10.29849 -10.29335 -10.28334 -10.28225 -10.27913 -10.27877 -10.27866 -10.27782 -10.27461 -10.26531 -0.92351 -0.90417 -0.88074 -0.85866 -0.77738 -0.77011 -0.71595 -0.68450 -0.66846 -0.65844 -0.57567 -0.56718 -0.55956 -0.54159 -0.52094 -0.51778 -0.50828 -0.49378 -0.47249 -0.46745 -0.46187 -0.45199 -0.44858 -0.42735 -0.42208 -0.40384 -0.39393 -0.39309 -0.36002 -0.32018 -0.23970 0.02954 0.10355 0.11707 0.12290 0.12938 0.13369 0.14873 0.15330 0.15682 0.16574 0.17312 0.18297 0.18554 0.18917 0.19648 0.20383 0.20657 0.21507 0.21788 0.22604 0.23422 0.24645 0.25705 0.26174 0.26954 0.27918 0.28950 0.29185 0.30364 0.30739 0.31560 0.32283 0.32516 0.33486 0.33746 0.34880 0.35623 0.35870 0.36761 0.36824 0.38077 0.38769 0.40222 0.42099 0.42731 0.44007 0.44685 0.45490 0.45657 0.46869 0.47414 0.48149 0.48718 0.49159 0.49673 0.50040 0.50340 0.50594 0.50999 0.51479 0.51769 0.52052 0.52938 0.53293 0.53607 0.54303 0.54731 0.55067 0.55491 0.55938 0.56628 0.57185 0.58107 0.58429 0.58836 0.59152 0.59865 0.60814 0.62704 0.63070 0.63553 0.65291 0.67155 0.67557 0.68974 0.70625 0.73379 0.75117 0.76413 0.76928 0.77776 0.78720 0.79616 0.80395 0.82342 0.84233 0.85267 0.87401 0.87764 0.89329 0.89798 0.90765 0.91237 0.92886 0.94263 0.94735 0.95487 0.96007 0.97805 0.98361 0.99572 0.99843 1.00515 1.01665 1.02835 1.04261 1.04961 1.05563 1.06235 1.07003 1.07219 1.07731 1.09365 1.11269 1.13715 1.13785 1.14687 1.15351 1.15925 1.16325 1.17542 1.18044 1.18153 1.18582 1.19420 1.19695 1.21603 1.22712 1.23166 1.23407 1.23830 1.25092 1.25409 1.25897 1.26358 1.28432 1.28951 1.29561 1.30136 1.30969 1.31542 1.32117 1.33180 1.34881 1.35387 1.37418 1.38701 1.40081 1.41303 1.42050 1.43147 1.44101 1.45316 1.46015 1.46865 1.47196 1.48818 1.49348 1.50544 1.50877 1.51569 1.51702 1.52939 1.53462 1.53842 1.54686 1.55729 1.55906 1.56518 1.58023 1.58765 1.59308 1.59666 1.60123 1.61432 1.62032 1.63274 1.63644 1.64803 1.65297 1.67389 1.67533 1.67974 1.69938 1.70305 1.71065 1.72056 1.73103 1.75729 1.76196 1.77568 1.77998 1.80076 1.82243 1.82442 1.84073 1.85090 1.87696 1.88601 1.90861 1.92577 1.93707 1.95197 1.98139 1.99725 2.01308 2.02761 2.09672 2.12095 2.13831 2.14925 2.18146 2.19257 2.21446 2.22526 2.25341 2.27573 2.30851 2.33870 2.34955 2.36287 2.41868 2.43810 2.45361 2.45814 2.49144 2.50727 2.53782 2.55384 2.57340 2.57608 2.59201 2.60675 2.61368 2.61810 2.62915 2.63532 2.64110 2.64496 2.65567 2.66275 2.68426 2.70037 2.71364 2.72367 2.73031 2.73933 2.75157 2.76389 2.77397 2.79034 2.79120 2.81272 2.82054 2.83181 2.84165 2.85838 2.86460 2.87499 2.89187 2.90173 2.90601 2.91979 2.92618 2.93221 2.94325 2.95502 2.95851 2.97298 2.98267 3.00253 3.00873 3.01111 3.02898 3.04812 3.05574 3.05795 3.07803 3.09470 3.09733 3.11924 3.12230 3.12747 3.12960 3.13955 3.14839 3.15270 3.15794 3.16313 3.17323 3.18248 3.18970 3.20067 3.20659 3.21684 3.21921 3.22979 3.24119 3.24436 3.25026 3.26035 3.26394 3.26852 3.28194 3.29396 3.29530 3.30716 3.32474 3.33094 3.33834 3.34109 3.35261 3.35563 3.37578 3.38280 3.40384 3.41277 3.42322 3.42684 3.44487 3.44924 3.45962 3.46807 3.48360 3.48823 3.51181 3.53064 3.53091 3.54635 3.55371 3.56075 3.57482 3.58323 3.59123 3.60411 3.62158 3.63516 3.64064 3.64470 3.65588 3.67662 3.68080 3.69123 3.70590 3.72138 3.72504 3.72648 3.73684 3.74682 3.75161 3.76192 3.77202 3.77737 3.78614 3.78961 3.79582 3.81667 3.81764 3.82713 3.83716 3.85205 3.86229 3.86774 3.87665 3.88425 3.89464 3.90843 3.91595 3.93441 3.93647 3.94760 3.95301 3.96337 3.96726 3.98305 3.99395 4.01066 4.01182 4.03177 4.03779 4.04032 4.04452 4.05799 4.06982 4.08195 4.08434 4.08897 4.10595 4.11544 4.12081 4.13622 4.14001 4.14432 4.15211 4.17149 4.17898 4.18513 4.19046 4.20572 4.20729 4.21179 4.22319 4.23399 4.24145 4.24332 4.25379 4.26454 4.27018 4.27320 4.28857 4.29633 4.31180 4.31551 4.32343 4.32967 4.33900 4.35247 4.36167 4.37345 4.37688 4.39445 4.40100 4.41622 4.41871 4.43464 4.44078 4.46386 4.47948 4.49176 4.50078 4.51035 4.52412 4.53419 4.54766 4.54887 4.56271 4.58679 4.58879 4.61847 4.64135 4.64364 4.66661 4.67328 4.67958 4.69696 4.70984 4.71236 4.71633 4.72999 4.74495 4.75097 4.76877 4.80162 4.81340 4.83228 4.83511 4.87566 4.87586 4.89568 4.90241 4.91644 4.92818 4.93929 4.94889 4.95358 4.96515 4.97437 4.98042 4.99207 5.02886 5.05366 5.06408 5.07689 5.10281 5.11148 5.12438 5.13233 5.14411 5.17188 5.17670 5.19402 5.20106 5.22133 5.23197 5.24711 5.26018 5.26381 5.29111 5.30963 5.33194 5.36983 5.41822 5.42063 5.45152 5.45727 5.48029 5.48455 5.49516 5.50294 5.51584 5.53172 5.53510 5.53855 5.55223 5.56207 5.57506 5.58963 5.59783 5.61722 5.61915 5.63534 5.64701 5.64984 5.65193 5.66298 5.69428 5.71431 5.72774 5.74186 5.76288 5.77922 5.80793 5.82737 5.84409 5.88266 5.89794 5.90679 5.91426 5.95788 6.08350 22.84996 23.30830 23.37614 23.41173 23.43076 23.47369 23.50623 23.53679 23.60331 23.68095 23.77982 1-A. -1.0473 0.2276 0.0898 1.0755 -72.1417 -68.3020 -69.3634 1.7708 0.0618 0.3630 -2.2060 1.6337 0.5723 1.7708 0.0618 0.3630 -25.2069 -2.0741 0.7854 -8.0752 3.5634 -1.2075 3.6857 0.3094 -0.7438 -0.9038 -2595.4176 -785.1134 -176.2883 27.6225 -13.7553 1.9665 0.4134 5.1263 1.7263 -570.5086 -427.6839 -161.3786 2.1650 -0.4013 4.3902 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= 661 661 661 661 661 MxSgAt= 29 MxSgA2= 29. 1 open 1 0 1 -429.665515422250 -429.742453446060 -0.076938023810 -429.823852873343 -0.081399427283 -429.831860299821 -0.008007426477 -429.833544409938 -0.001684110117 -429.834316578039 -0.000772168102 -429.834929624785 -0.000613046746 -429.835195797690 -0.000266172905 -429.835287485846 -0.000091688155 -429.835339472403 -0.000051986557 -429.835355673375 -0.000016200972 -429.835362180550 -0.000006507176 -429.835338850294 0.000023330257 -429.835344070659 -0.000005220365 -429.835344180621 -0.000000109962 -429.835344230362 -0.000000049741 -429.835344284071 -0.000000053709 -429.835344317881 -0.000000033810 -429.835344340974 -0.000000023092 -429.835344345776 -0.000000004802 -429.835344351132 -0.000000005356 -429.835344354689 -0.000000003557 -429.835344355757 -0.000000001068 -429.835344355940 -0.000000000183 -429.835344355937 0.000000000003 -429.835344356 25 0.4181 4.271263745264e+02 -2.201716737709e+03 7.415531594748e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 64424509440 LenX= 64423573154 LenY= 64423128932 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. 0.4181 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 C C C C H H C C H H C H H C H H H H H H C C 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 1 1 1 1 1 1 0.10807 -0.04122 -0.05967 0.00949 0.00171 0.00203 0.01208 -0.00005 0.00054 -0.00007 -0.02611 -0.00183 -0.01038 0.00018 -0.00007 -0.00043 -0.00108 0.00040 -0.00002 0.00005 0.04737 -0.00819 0.04479 0.00591 0.00539 0.00254 0.00178 -0.00770 -0.00766 60.74798 -23.16768 -33.54163 5.33355 3.82475 4.53194 6.78889 -0.02750 1.19794 -0.16375 -14.67382 -4.09165 -23.19601 0.10162 -0.16377 -0.96304 -2.40573 0.90153 -0.04981 0.10297 26.62649 -4.60358 25.17778 13.21921 12.04859 5.68336 3.98245 -17.21807 -17.11757 21.67639 -8.26681 -11.96849 1.90314 1.36477 1.61711 2.42244 -0.00981 0.42746 -0.05843 -5.23598 -1.46000 -8.27691 0.03626 -0.05844 -0.34364 -0.85842 0.32169 -0.01777 0.03674 9.50099 -1.64267 8.98406 4.71694 4.29924 2.02796 1.42104 -6.14383 -6.10798 20.26334 -7.72791 -11.18828 1.77908 1.27580 1.51169 2.26453 -0.00917 0.39959 -0.05462 -4.89466 -1.36483 -7.73736 0.03390 -0.05463 -0.32124 -0.80246 0.30072 -0.01662 0.03435 8.88164 -1.53559 8.39840 4.40945 4.01898 1.89576 1.32840 -5.74333 -5.70981 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 0.183173 0.016650 -0.337846 0.008198 0.002840 0.001004 -0.012630 -0.000212 0.000301 0.001072 -0.022733 -0.001035 0.004196 -0.003522 0.000565 -0.000206 -0.001903 -0.000093 -0.002569 -0.001508 -0.304311 -0.006864 -0.046298 0.004112 0.005650 -0.004830 -0.000556 -0.013484 -0.019121 -0.162207 -0.040533 0.127333 -0.006901 -0.000677 -0.001674 0.003757 -0.000997 -0.000679 -0.002453 0.018689 0.000420 -0.008867 0.001373 -0.000433 -0.000280 -0.000354 0.003583 0.001323 0.000525 0.157373 0.022454 0.365181 0.007801 0.006379 0.002027 0.001168 -0.006537 -0.005255 -0.020966 0.023883 0.210513 -0.001297 -0.002163 0.000671 0.008873 0.001210 0.000378 0.001381 0.004044 0.000615 0.004671 0.002149 -0.000132 0.000486 0.002258 -0.003490 0.001246 0.000984 0.146938 -0.015589 -0.318883 -0.011913 -0.012029 0.002802 -0.000612 0.020021 0.024376 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 -0.017071 0.019679 0.367625 -0.001166 -0.000397 -0.001403 -0.006027 0.002298 0.000392 0.001580 0.001480 -0.004197 -0.004277 0.001318 0.001339 0.000948 -0.002761 -0.000965 0.001145 0.000620 -0.109430 -0.013688 -0.444211 -0.011209 -0.009487 0.006287 0.005802 -0.011457 -0.011892 0.009586 0.002554 0.003695 0.002589 -0.000662 0.001889 -0.002082 0.000877 -0.000026 -0.000064 0.024076 -0.003550 0.001020 0.000889 0.001105 0.000241 0.001091 0.003534 -0.001373 0.000409 -0.030327 0.001144 0.020825 0.007236 -0.004090 0.006721 -0.008555 -0.032301 0.028754 -0.016091 -0.008184 0.011143 -0.000724 -0.001750 0.001554 0.000644 -0.000760 0.000020 0.001531 -0.000696 -0.004554 0.002067 -0.000417 -0.001595 -0.000332 -0.000358 0.000529 0.000561 0.000007 -0.008629 -0.002808 -0.033905 0.009055 -0.012450 0.001536 -0.001083 -0.015943 0.016138 0.0457 0.9931 0.1081 -0.0558 -0.1055 0.9929 0.9974 -0.0514 0.0506 -0.1647 -0.0198 0.1845 -22.107 -2.656 24.763 -7.888 -0.948 8.836 -7.374 -0.886 8.26 1 C 13 -0.2948 0.9481 0.119 0.9547 0.2974 -0.0044 0.0396 -0.1123 0.9929 -0.0477 0.0228 0.0249 -6.398 3.055 3.343 -2.283 1.09 1.193 -2.134 1.019 1.115 2 C 13 0.876 -0.4824 0.0028 -0.0485 -0.0823 0.9954 0.48 0.8721 0.0955 -0.5403 0.2094 0.3309 -72.501 28.101 44.4 -25.87 10.027 15.843 -24.184 9.374 14.81 3 C 13 0.0593 0.9934 0.0984 -0.2556 -0.0802 0.9634 0.965 -0.0823 0.2492 -0.007 -0.0019 0.009 -0.945 -0.258 1.203 -0.337 -0.092 0.429 -0.315 -0.086 0.401 4 C 13 0.1223 0.5469 0.8282 -0.0137 0.8353 -0.5496 0.9924 -0.0558 -0.1096 -0.0034 5.0E-4 0.0029 -1.823 0.257 1.566 -0.65 0.092 0.559 -0.608 0.086 0.522 5 H 1 0.4402 0.7567 -0.4833 -0.5147 0.6537 0.5548 0.7358 0.0046 0.6772 -0.0035 7.0E-4 0.0027 -1.859 0.4 1.459 -0.663 0.143 0.52 -0.62 0.133 0.487 6 H 1 0.9489 0.3065 0.0753 -0.268 0.9085 -0.3206 -0.1667 0.284 0.9442 -0.0147 0.0053 0.0094 -1.978 0.712 1.266 -0.706 0.254 0.452 -0.66 0.238 0.422 7 C 13 -0.6312 0.7341 0.2502 -0.2236 -0.4811 0.8477 0.7427 0.4791 0.4678 -0.0032 0.0014 0.0018 -0.434 0.189 0.245 -0.155 0.068 0.087 -0.145 0.063 0.082 8 C 13 -0.331 0.9434 -0.0231 0.2444 0.1093 0.9635 0.9115 0.3132 -0.2667 -8.0E-4 4.0E-4 4.0E-4 -0.436 0.2 0.237 -0.156 0.071 0.084 -0.145 0.067 0.079 9 H 1 -0.3168 0.9037 -0.2879 0.7799 0.0755 -0.6214 0.5398 0.4214 0.7287 -0.0035 0.0013 0.0022 -1.864 0.68 1.184 -0.665 0.243 0.422 -0.622 0.227 0.395 10 H 1 0.8616 -0.0293 -0.5067 0.4837 -0.2545 0.8374 0.1535 0.9666 0.2052 -0.0369 0.0182 0.0188 -4.957 2.437 2.52 -1.769 0.87 0.899 -1.653 0.813 0.84 11 C 13 0.6069 0.5806 0.5428 0.783 -0.3193 -0.5339 -0.1367 0.749 -0.6483 -0.0082 0.0031 0.0051 -4.388 1.652 2.736 -1.566 0.59 0.976 -1.464 0.551 0.913 12 H 1 0.2861 0.9466 -0.1484 -0.4338 0.2661 0.8609 0.8544 -0.1819 0.4867 -0.0105 0.0048 0.0057 -5.594 2.559 3.035 -1.996 0.913 1.083 -1.866 0.854 1.012 13 H 1 0.9567 -0.2464 -0.1549 0.281 0.9208 0.2705 0.076 -0.3023 0.9502 -0.004 0.0017 0.0024 -0.538 0.222 0.316 -0.192 0.079 0.113 -0.179 0.074 0.105 14 C 13 -0.4601 0.663 0.5906 0.3453 -0.4792 0.8069 0.818 0.5752 -0.0084 -0.0028 0.0013 0.0015 -1.485 0.687 0.797 -0.53 0.245 0.285 -0.495 0.229 0.266 15 H 1 -0.6709 0.7069 0.2241 0.3997 0.0902 0.9122 0.6246 0.7015 -0.3431 -0.0013 6.0E-4 7.0E-4 -0.686 0.298 0.387 -0.245 0.106 0.138 -0.229 0.099 0.129 16 H 1 0.8027 0.587 -0.1053 -0.4258 0.6877 0.588 0.4176 -0.4272 0.802 -0.0041 0.001 0.003 -2.169 0.56 1.609 -0.774 0.2 0.574 -0.724 0.187 0.537 17 H 1 -0.5354 -0.1022 0.8384 0.789 0.2938 0.5396 -0.3014 0.9504 -0.0767 -0.0058 0.002 0.0038 -3.1 1.048 2.052 -1.106 0.374 0.732 -1.034 0.35 0.685 18 H 1 0.9158 -0.2609 0.3053 0.3968 0.7049 -0.588 -0.0618 0.6596 0.749 -0.0034 0.0015 0.0019 -1.789 0.8 0.989 -0.638 0.286 0.353 -0.597 0.267 0.33 19 H 1 0.9547 -0.261 -0.1427 0.2118 0.9333 -0.29 0.2088 0.2467 0.9463 -0.0017 7.0E-4 0.0011 -0.928 0.354 0.574 -0.331 0.126 0.205 -0.309 0.118 0.191 20 H 1 0.9734 0.2193 0.0657 -0.0757 0.0373 0.9964 -0.216 0.9749 -0.0529 -0.331 0.1489 0.1821 -44.418 19.983 24.435 -15.85 7.131 8.719 -14.816 6.666 8.151 21 C 13 -0.0345 0.0609 0.9975 0.93 0.3675 0.0098 -0.366 0.928 -0.0693 -0.0158 -0.0123 0.0281 -2.12 -1.645 3.766 -0.757 -0.587 1.344 -0.707 -0.549 1.256 22 C 13 0.8389 0.5395 0.0728 -0.0834 -0.0048 0.9965 -0.5379 0.842 -0.041 -0.3302 -0.3205 0.6506 -44.303 -43.003 87.307 -15.809 -15.345 31.153 -14.778 -14.344 29.122 23 C 13 -0.4266 -0.4235 0.7992 0.6691 0.4467 0.5939 -0.6086 0.7881 0.0928 -0.0206 0.0031 0.0175 -10.977 1.628 9.35 -3.917 0.581 3.336 -3.662 0.543 3.119 24 H 1 0.3001 0.4818 0.8233 0.7737 0.382 -0.5055 -0.558 0.7886 -0.2581 -0.0208 0.0036 0.0172 -11.101 1.941 9.159 -3.961 0.693 3.268 -3.703 0.648 3.055 25 H 1 0.8459 -0.3739 -0.3804 0.0255 0.7407 -0.6713 0.5328 0.5581 0.6361 -0.0106 9.0E-4 0.0098 -5.673 0.455 5.218 -2.024 0.162 1.862 -1.892 0.152 1.741 26 H 1 0.7273 -0.3119 0.6114 -0.1177 0.8209 0.5588 0.6762 0.4784 -0.5603 -0.0102 -4.0E-4 0.0106 -5.462 -0.214 5.675 -1.949 -0.076 2.025 -1.822 -0.071 1.893 27 H 1 0.7371 0.4568 0.498 -0.4812 0.8722 -0.0878 -0.4745 -0.1749 0.8627 -0.0424 0.0014 0.041 -22.627 0.741 21.886 -8.074 0.264 7.81 -7.548 0.247 7.3 28 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 29 C C C C H H C C H H C H H C H H H H H H C C 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 1 1 1 1 1 1 0.10807 -0.04122 -0.05967 0.00949 0.00171 0.00203 0.01208 -0.00005 0.00054 -0.00007 -0.02611 -0.00183 -0.01038 0.00018 -0.00007 -0.00043 -0.00108 0.00040 -0.00002 0.00005 0.04737 -0.00819 0.04479 0.00591 0.00539 0.00254 0.00178 -0.00770 -0.00766 60.74798 -23.16768 -33.54163 5.33355 3.82475 4.53194 6.78889 -0.02750 1.19794 -0.16375 -14.67382 -4.09165 -23.19601 0.10162 -0.16377 -0.96304 -2.40573 0.90153 -0.04981 0.10297 26.62649 -4.60358 25.17778 13.21921 12.04859 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2.92618 2.93221 2.94325 2.95502 2.95851 2.97298 2.98267 3.00253 3.00873 3.01111 3.02898 3.04812 3.05574 3.05795 3.07803 3.09470 3.09733 3.11924 3.12230 3.12747 3.12960 3.13955 3.14839 3.15270 3.15794 3.16313 3.17323 3.18248 3.18970 3.20067 3.20659 3.21684 3.21921 3.22979 3.24119 3.24436 3.25026 3.26035 3.26394 3.26852 3.28194 3.29396 3.29530 3.30716 3.32474 3.33094 3.33834 3.34109 3.35261 3.35563 3.37578 3.38280 3.40384 3.41277 3.42322 3.42684 3.44487 3.44924 3.45962 3.46807 3.48360 3.48823 3.51181 3.53064 3.53091 3.54635 3.55371 3.56075 3.57482 3.58323 3.59123 3.60411 3.62158 3.63516 3.64064 3.64470 3.65588 3.67662 3.68080 3.69123 3.70590 3.72138 3.72504 3.72648 3.73684 3.74682 3.75161 3.76192 3.77202 3.77737 3.78614 3.78961 3.79582 3.81667 3.81764 3.82713 3.83716 3.85205 3.86229 3.86774 3.87665 3.88425 3.89464 3.90843 3.91595 3.93441 3.93647 3.94760 3.95301 3.96337 3.96726 3.98305 3.99395 4.01066 4.01182 4.03177 4.03779 4.04032 4.04452 4.05799 4.06982 4.08195 4.08434 4.08897 4.10595 4.11544 4.12081 4.13622 4.14001 4.14432 4.15211 4.17149 4.17898 4.18513 4.19046 4.20572 4.20729 4.21179 4.22319 4.23399 4.24145 4.24332 4.25379 4.26454 4.27018 4.27320 4.28857 4.29633 4.31180 4.31551 4.32343 4.32967 4.33900 4.35247 4.36167 4.37345 4.37688 4.39445 4.40100 4.41622 4.41871 4.43464 4.44078 4.46386 4.47948 4.49176 4.50078 4.51035 4.52412 4.53419 4.54766 4.54887 4.56271 4.58679 4.58879 4.61847 4.64135 4.64364 4.66661 4.67328 4.67958 4.69696 4.70984 4.71236 4.71633 4.72999 4.74495 4.75097 4.76877 4.80162 4.81340 4.83228 4.83511 4.87566 4.87586 4.89568 4.90241 4.91644 4.92818 4.93929 4.94889 4.95358 4.96515 4.97437 4.98042 4.99207 5.02886 5.05366 5.06408 5.07689 5.10281 5.11148 5.12438 5.13233 5.14411 5.17188 5.17670 5.19402 5.20106 5.22133 5.23197 5.24711 5.26018 5.26381 5.29111 5.30963 5.33194 5.36983 5.41822 5.42063 5.45152 5.45727 5.48029 5.48455 5.49516 5.50294 5.51584 5.53172 5.53510 5.53855 5.55223 5.56207 5.57506 5.58963 5.59783 5.61722 5.61915 5.63534 5.64701 5.64984 5.65193 5.66298 5.69428 5.71431 5.72774 5.74186 5.76288 5.77922 5.80793 5.82737 5.84409 5.88266 5.89794 5.90679 5.91426 5.95788 6.08350 22.84996 23.30830 23.37614 23.41173 23.43076 23.47369 23.50623 23.53679 23.60331 23.68095 23.77982 1-A. -1.0473 0.2276 0.0898 1.0755 -72.1417 -68.3020 -69.3634 1.7708 0.0618 0.3630 -2.2060 1.6337 0.5723 1.7708 0.0618 0.3630 -25.2069 -2.0741 0.7854 -8.0752 3.5634 -1.2075 3.6857 0.3094 -0.7438 -0.9038 -2595.4176 -785.1134 -176.2883 27.6225 -13.7553 1.9665 0.4134 5.1263 1.7263 -570.5086 -427.6839 -161.3786 2.1650 -0.4013 4.3902 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) GINC-MOLSCI-D140-105 FOO 20-Jun-2026 0 Title Card Required 0 1 Version=ES64L-G16RevC.02 State=1-A HF=-429.8353444 S2=0.418146 S2-1=0. S2A=0.039647 RMSD=5.540e-09 Dipole=-0.4120515,0.0895569,0.0353417 Quadrupole=-1.6400831,1.2146113,0.4254718,1.3165308,0.0459325,0.2698644 PG=C01 [X(C11H18)] 0 0.491695 0.341538 -0.139415 0 -0.037831 1.733324 -0.018552 0 0.037388 -0.811485 -0.288859 0 -1.521806 1.826973 -0.383212 0 0.116974 2.087839 1.016894 0 0.542172 2.421309 -0.656981 0 -0.905805 -1.921126 -0.395624 0 -2.495616 1.002 0.482498 0 -1.807206 2.889787 -0.315715 0 -1.644859 1.547256 -1.44335 0 -2.203522 -1.631006 0.378183 0 -1.141332 -2.095648 -1.460297 0 -0.467567 -2.864072 -0.024476 0 -2.973732 -0.371109 -0.040124 0 -2.077646 0.881803 1.497811 0 -3.401256 1.614894 0.614048 0 -2.866513 -2.503655 0.254715 0 -1.970083 -1.571706 1.454989 0 -3.052337 -0.337436 -1.141804 0 -4.006193 -0.507466 0.320073 0 2.443114 0.544275 0.017966 0 3.055439 -0.807705 0.108565 0 4.345989 -0.116601 0.159379 0 2.587147 1.096504 -0.915216 0 2.454463 1.16339 0.920009 0 2.845284 -1.419231 -0.781367 0 2.751309 -1.34784 1.015676 0 4.906986 0.088851 -0.75402 0 4.81878 0.120952 1.114173