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;5;6;17;18;19;20;22;24;7;8;9;10;11;12;13;14;15;16;21;23;25;26;27;28;29;30/rA:30nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0762,.0031,-.5067;-1.5196,-1.3886,-.1513;-2.6815,-.814,-.8369;-3.7053,-.0237,-.0756;-2.9318,.7843,.9742;-1.5963,1.1761,.3302;-.7849,.1851,-1.5454;-1.5969,-1.5956,.9231;-.9635,-2.1734,-.674;-2.85,-1.0647,-1.8865;-4.4751,-.6633,.3947;-4.2343,.6503,-.7687;-2.7456,.1625,1.8642;-3.4934,1.6621,1.3261;-1.737,2.0437,-.3341;-.8662,1.4814,1.0934;.9102,.0147,-.1153;1.5585,1.116,-.5821;1.465,-1.0228,.5569;2.9507,1.3001,-.0325;1.1981,1.7071,-1.4308;2.9662,-1.219,.4739;.8988,-1.6454,1.2567;3.6904,-.0454,-.2127;2.9246,1.5662,1.0396;3.4902,2.1067,-.5515;3.2344,-2.1674,-.025;3.3289,-1.3234,1.5129;3.768,-.2425,-1.2946;4.7222,.0259,.1676; /opt/g16/c02-avx2/g16/g16 /opt/g16/c02-avx2/g16/l1.exe "/fast/scratch/foo/job_801_F-TS-allene-fo_tight_redo_stableSP/Gau-122736.inp" -scrdir="/fast/scratch/foo/job_801_F-TS-allene-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 12 12 1 1 1 1 1 1 1 1 1 1 12 12 12 12 1 12 1 12 1 1 1 1 1 1 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 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0 0 0 0 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 918 702 694.4516508346 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 -0.0222369275 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;5;6;17;18;19;20;22;24;7;8;9;10;11;12;13;14;15;16;21;23;25;26;27;28;29;30/rA:30nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0762,.0031,-.5067;-1.5196,-1.3886,-.1513;-2.6815,-.814,-.8369;-3.7053,-.0237,-.0756;-2.9318,.7843,.9742;-1.5963,1.1761,.3302;-.7849,.1851,-1.5454;-1.5969,-1.5956,.9231;-.9635,-2.1734,-.674;-2.85,-1.0647,-1.8865;-4.4751,-.6632,.3947;-4.2343,.6503,-.7687;-2.7456,.1624,1.8642;-3.4934,1.6621,1.3261;-1.737,2.0437,-.3341;-.8662,1.4814,1.0934;.9102,.0147,-.1153;1.5585,1.116,-.5821;1.465,-1.0228,.5569;2.9507,1.3001,-.0325;1.1981,1.7071,-1.4308;2.9662,-1.219,.4739;.8988,-1.6454,1.2567;3.6904,-.0454,-.2127;2.9246,1.5662,1.0396;3.4902,2.1067,-.5515;3.2344,-2.1674,-.025;3.329,-1.3234,1.5129;3.768,-.2425,-1.2946;4.7222,.0259,.1676; 0.000000 1.503262 0.000000 1.831257 1.466329 0.000000 2.664284 2.577900 1.500754 0.000000 2.499284 2.825288 2.428419 1.534012 0.000000 1.531918 2.610594 2.549501 2.460013 1.533500 0.000000 1.094027 2.227102 2.257703 3.276063 3.364023 2.271214 0.000000 2.207127 1.096882 2.210172 2.813067 2.729160 2.834377 3.150225 0.000000 2.185810 1.094712 2.196793 3.535018 3.916427 3.553539 2.520643 1.812680 0.000000 2.488062 2.210375 1.092187 2.257072 3.407191 3.392131 2.437889 3.121847 2.501646 0.000000 3.578964 3.091772 2.180984 1.105815 2.193857 3.416795 4.254584 3.071243 3.969133 2.829440 0.000000 3.234372 3.450782 2.135447 1.102117 2.180010 2.905702 3.566282 3.855176 4.322083 2.471206 1.771131 0.000000 2.903992 2.823243 2.872869 2.172182 1.101544 2.168220 3.933198 2.301245 3.882542 3.947686 2.415055 3.063769 0.000000 3.457521 3.922440 3.386600 2.202660 1.099969 2.197044 4.214668 3.791058 5.011200 4.262664 2.690468 2.441532 1.760101 0.000000 2.151862 3.444055 3.051455 2.866225 2.173804 1.101785 2.414177 3.852916 4.300898 3.648450 3.918690 2.892629 3.064128 2.446824 0.000000 2.188610 3.195845 3.505770 3.419416 2.183325 1.099492 2.941183 3.167207 4.060904 4.392997 4.255841 3.937365 2.421948 2.643705 1.764170 0.000000 2.024638 2.806153 3.755983 4.615774 4.066940 2.798212 2.224299 3.155448 2.934345 4.294356 5.451702 5.224660 4.159881 4.917683 3.342523 2.601526 0.000000 2.861146 3.991705 4.665560 5.409533 4.763932 3.284689 2.699288 4.424395 4.145963 5.088473 6.365900 5.814560 5.041696 5.427876 3.432594 2.969885 1.360570 0.000000 2.939589 3.089187 4.379386 5.303694 4.771879 3.775945 3.307600 3.136451 2.955723 4.958915 5.953142 6.085901 4.565325 5.690873 4.522125 3.463119 1.354932 2.424917 0.000000 4.257153 5.217977 6.069435 6.786492 5.990280 4.563203 4.181722 5.475338 5.272340 6.532875 7.692869 7.251855 6.110593 6.595764 4.755908 3.983656 2.413080 1.508015 2.819667 0.000000 2.988352 4.313564 4.664768 5.373605 4.867417 3.345471 2.502412 4.925549 4.505947 4.927335 6.413789 5.573777 5.366132 5.441793 3.151342 3.268623 2.162802 1.095242 3.387337 2.278661 0.000000 4.335470 4.532346 5.811907 6.799920 6.248976 5.154991 4.485489 4.600600 4.203658 6.278818 7.462446 7.542282 6.038672 7.124205 5.780867 4.729026 2.469077 2.923855 1.516287 2.569577 3.913569 0.000000 3.118933 2.810149 4.229944 5.059828 4.544922 3.878751 3.746611 2.518364 2.733901 4.926467 5.530480 5.976727 4.113219 5.498751 4.804956 3.594308 2.153680 3.382560 1.094531 3.814259 4.307132 2.251400 0.000000 4.775932 5.380745 6.448342 7.396966 6.778682 5.453120 4.675184 5.625739 5.138068 6.827729 8.211350 7.974626 6.765969 7.542629 5.816861 4.979952 2.782575 2.455637 2.549527 1.545959 3.281212 1.540553 3.537280 0.000000 4.565199 5.468125 6.372974 6.908454 5.908729 4.592881 4.727585 5.518588 5.660231 6.987873 7.755144 7.440402 5.899266 6.425159 4.883206 3.792141 2.792659 2.167653 3.011039 1.104956 3.017156 2.842427 3.803379 2.179920 0.000000 5.027888 6.121774 6.833877 7.519329 6.731929 5.245645 4.791348 6.462250 6.178170 7.213824 8.486141 7.863670 6.964247 7.245314 5.232121 4.698423 3.350152 2.171151 3.888933 1.100475 2.487254 3.519470 4.905471 2.187805 1.773041 0.000000 4.850204 4.819046 6.122766 7.263372 6.908866 5.885649 4.899011 4.956550 4.247758 6.457646 7.866065 8.017123 6.690065 7.858399 6.522549 5.601758 3.189277 3.728188 2.186245 3.479071 4.597195 1.104610 2.714828 2.178518 3.894746 4.313995 0.000000 5.024341 5.126635 6.473495 7.327518 6.627921 5.648430 5.343442 4.968497 4.891814 7.057081 7.911349 8.142763 6.263455 7.449396 6.357116 5.063848 3.208103 3.670705 2.116327 3.068264 4.731767 1.105460 2.464766 2.177548 2.955930 4.006700 1.756789 0.000000 4.914036 5.529921 6.490922 7.575202 7.147650 5.781745 4.579809 5.960841 5.147886 6.695167 8.424955 8.069154 7.250404 7.951362 6.037744 5.490933 3.102263 2.689771 3.056267 2.154122 3.228579 2.173475 4.087747 1.102379 3.070986 2.479509 2.366817 3.040239 0.000000 5.837545 6.408035 7.518560 8.431114 7.733646 6.424441 5.769544 6.567437 6.154029 7.921329 9.225887 9.026968 7.659277 8.456726 6.785619 5.848594 3.822515 3.429160 3.443955 2.191302 4.219038 2.174215 4.312536 1.101963 2.522764 2.522841 2.657266 2.360432 1.766451 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;5;6;17;18;19;20;22;24;7;8;9;10;11;12;13;14;15;16;21;23;25;26;27;28;29;30/rA:30nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0762,-.0031,-.5067;1.5196,1.3886,-.1513;2.6815,.814,-.8369;3.7053,.0237,-.0756;2.9318,-.7843,.9742;1.5963,-1.1761,.3302;.7849,-.1851,-1.5454;1.5969,1.5956,.9231;.9635,2.1734,-.674;2.85,1.0647,-1.8865;4.4751,.6632,.3947;4.2343,-.6503,-.7687;2.7456,-.1624,1.8642;3.4934,-1.6621,1.3261;1.737,-2.0437,-.3341;.8662,-1.4814,1.0934;-.9102,-.0147,-.1153;-1.5585,-1.116,-.5821;-1.465,1.0228,.5569;-2.9507,-1.3001,-.0325;-1.1981,-1.7071,-1.4308;-2.9662,1.219,.4739;-.8988,1.6454,1.2567;-3.6904,.0454,-.2127;-2.9246,-1.5662,1.0396;-3.4902,-2.1067,-.5515;-3.2344,2.1674,-.025;-3.329,1.3234,1.5129;-3.768,.2425,-1.2946;-4.7222,-.0259,.1676; 2.3190866 0.4679214 0.4286083 -10.31248 -10.29485 -10.29118 -10.28670 -10.28163 -10.28105 -10.27734 -10.27605 -10.27375 -10.27139 -10.27039 -10.26883 -0.96500 -0.92536 -0.85922 -0.82908 -0.82455 -0.80731 -0.71950 -0.69296 -0.67940 -0.65273 -0.63625 -0.59706 -0.58001 -0.55787 -0.53889 -0.52126 -0.50822 -0.50628 -0.48518 -0.48101 -0.47882 -0.46543 -0.45431 -0.43108 -0.42869 -0.41785 -0.41240 -0.40540 -0.40205 -0.39382 -0.34002 -0.32198 -0.23684 0.02158 0.10571 0.11855 0.12286 0.13139 0.14505 0.14803 0.15406 0.15873 0.16500 0.17189 0.17482 0.18211 0.18476 0.19471 0.19877 0.20677 0.21237 0.21620 0.22350 0.23256 0.24064 0.24680 0.26054 0.27097 0.27391 0.27576 0.29226 0.29421 0.29507 0.30369 0.30921 0.31149 0.31289 0.31884 0.32926 0.33827 0.34480 0.36124 0.37315 0.38649 0.38942 0.39592 0.40737 0.41230 0.42621 0.43808 0.44910 0.45331 0.45787 0.46103 0.46548 0.47195 0.47727 0.48348 0.48663 0.48929 0.49265 0.49689 0.50451 0.50616 0.50904 0.51245 0.51657 0.52352 0.52620 0.52849 0.53082 0.53558 0.53996 0.54612 0.54987 0.55467 0.55809 0.56006 0.56471 0.57358 0.58436 0.58637 0.59404 0.59972 0.61086 0.62478 0.62904 0.63649 0.65868 0.66892 0.67944 0.69322 0.71520 0.71796 0.72735 0.74742 0.76577 0.76827 0.78656 0.80174 0.81945 0.82533 0.83357 0.85175 0.85813 0.87511 0.88026 0.89598 0.89979 0.90728 0.91804 0.92422 0.93921 0.94976 0.96122 0.96818 0.96911 0.98712 0.99544 1.00353 1.00920 1.01548 1.02351 1.02513 1.04220 1.04738 1.06144 1.07069 1.07175 1.07916 1.10001 1.10749 1.11392 1.11866 1.12320 1.14356 1.14545 1.14641 1.15523 1.17001 1.17034 1.17978 1.18420 1.19066 1.19493 1.20048 1.21489 1.21680 1.22485 1.23243 1.24075 1.24622 1.26099 1.26341 1.27554 1.27897 1.29086 1.29581 1.30600 1.30971 1.31940 1.33147 1.34138 1.34326 1.37030 1.37268 1.37629 1.38171 1.39452 1.40441 1.42144 1.42420 1.43529 1.44377 1.44858 1.45645 1.47096 1.47520 1.48269 1.48434 1.49744 1.50290 1.50756 1.51218 1.52765 1.53695 1.54095 1.54570 1.54947 1.55666 1.56689 1.57235 1.57557 1.58556 1.59330 1.61505 1.61867 1.62000 1.63494 1.64233 1.65638 1.66263 1.67705 1.69157 1.69794 1.70821 1.71873 1.72923 1.73141 1.74417 1.75184 1.76199 1.77965 1.80869 1.81248 1.82320 1.82891 1.83781 1.84635 1.86470 1.87073 1.88898 1.90614 1.92822 1.93627 1.93838 1.95612 1.97894 1.99927 2.03716 2.04658 2.05949 2.09022 2.13085 2.16520 2.17463 2.19329 2.20352 2.21524 2.23831 2.25264 2.26404 2.27347 2.31364 2.33876 2.35049 2.36703 2.37881 2.40147 2.43202 2.46754 2.47628 2.49925 2.51374 2.52280 2.53031 2.54481 2.54742 2.58780 2.59962 2.61528 2.61970 2.63530 2.64461 2.65487 2.67780 2.68210 2.69028 2.69619 2.72804 2.73680 2.74756 2.74978 2.76461 2.76512 2.77728 2.79851 2.80339 2.82230 2.82823 2.83269 2.83841 2.85324 2.85846 2.86940 2.87910 2.89603 2.90954 2.91272 2.92670 2.93622 2.93958 2.94492 2.96126 2.96956 2.98337 2.99981 3.00554 3.01304 3.03592 3.04931 3.05626 3.06337 3.07287 3.08404 3.08721 3.09892 3.11478 3.12205 3.13043 3.13808 3.14408 3.15049 3.17399 3.17986 3.18537 3.18802 3.20353 3.20965 3.21188 3.22167 3.22997 3.23555 3.24031 3.24894 3.25751 3.26600 3.27273 3.27762 3.27921 3.29175 3.29472 3.30909 3.31303 3.32276 3.32814 3.33543 3.34775 3.35224 3.35381 3.36870 3.37793 3.38439 3.39449 3.40210 3.41982 3.43039 3.43811 3.44402 3.45950 3.46936 3.47973 3.49915 3.50840 3.51308 3.52899 3.53316 3.54183 3.55017 3.56732 3.57510 3.58816 3.59252 3.59716 3.60556 3.61627 3.62412 3.62786 3.63116 3.64391 3.65877 3.66333 3.67200 3.67643 3.68519 3.69489 3.70852 3.72697 3.73511 3.74366 3.75681 3.76078 3.77514 3.77646 3.78546 3.79570 3.80126 3.81629 3.82950 3.83488 3.84564 3.85651 3.86050 3.86991 3.88302 3.89431 3.89898 3.90228 3.91257 3.91747 3.94542 3.95066 3.95872 3.96696 3.96781 3.97996 3.99525 3.99895 4.00999 4.01922 4.02744 4.03051 4.03824 4.05889 4.06575 4.07710 4.07829 4.08897 4.09958 4.10175 4.11819 4.11963 4.13522 4.13767 4.15225 4.15886 4.16751 4.17042 4.17878 4.19489 4.19654 4.20170 4.20529 4.21514 4.23226 4.23798 4.24781 4.26144 4.26977 4.27647 4.28684 4.29929 4.30106 4.31387 4.32494 4.32766 4.34308 4.34560 4.35647 4.36035 4.37191 4.37492 4.38613 4.39798 4.41010 4.41631 4.43000 4.43789 4.44818 4.45318 4.46293 4.46819 4.47825 4.48742 4.49804 4.51841 4.52354 4.53506 4.55672 4.55846 4.56135 4.58710 4.59233 4.59859 4.62708 4.63701 4.64724 4.67322 4.67753 4.68656 4.69627 4.71671 4.72902 4.74055 4.74548 4.75294 4.76870 4.78727 4.80496 4.81400 4.81939 4.83362 4.85086 4.86404 4.88007 4.88615 4.89293 4.91183 4.92386 4.93034 4.95585 4.96424 4.98073 4.98339 4.98991 4.99379 4.99797 5.00635 5.02159 5.02522 5.04451 5.05680 5.06494 5.08455 5.09557 5.10888 5.11760 5.13428 5.15498 5.15646 5.18047 5.20512 5.21852 5.25237 5.26132 5.28291 5.29501 5.30606 5.33976 5.34195 5.35455 5.36898 5.38627 5.39401 5.43093 5.43885 5.44309 5.48092 5.48271 5.49420 5.50799 5.51348 5.54006 5.55509 5.56181 5.56786 5.58838 5.59139 5.59781 5.62369 5.63083 5.63984 5.66827 5.68730 5.69411 5.69785 5.72485 5.73752 5.74622 5.77053 5.79484 5.80694 5.81518 5.83240 5.84301 5.88753 5.90637 5.92444 5.98433 6.02796 22.74631 23.09866 23.20507 23.24953 23.37593 23.44706 23.47647 23.50936 23.52297 23.56688 23.65039 23.75184 -10.31117 -10.30013 -10.29149 -10.28636 -10.28178 -10.28130 -10.27831 -10.27798 -10.27666 -10.27327 -10.26589 -10.26407 -0.97017 -0.92345 -0.86097 -0.83152 -0.81819 -0.80870 -0.72117 -0.68617 -0.68074 -0.65699 -0.64000 -0.59925 -0.57592 -0.56138 -0.53869 -0.52190 -0.51055 -0.50781 -0.48444 -0.48105 -0.47657 -0.46286 -0.45607 -0.43389 -0.42855 -0.41691 -0.41182 -0.40737 -0.40295 -0.39351 -0.34155 -0.32809 -0.22152 0.00963 0.10531 0.11836 0.12298 0.13736 0.14430 0.14711 0.15206 0.15785 0.16461 0.17207 0.17538 0.18055 0.18451 0.19323 0.19600 0.20608 0.21146 0.21706 0.22308 0.23332 0.23965 0.24753 0.26016 0.27054 0.27327 0.27517 0.29091 0.29413 0.29697 0.30351 0.30937 0.31155 0.31320 0.31924 0.32846 0.33900 0.34338 0.35760 0.37269 0.38360 0.39225 0.39745 0.40663 0.41448 0.42426 0.43768 0.44930 0.45275 0.45913 0.46017 0.46646 0.47148 0.47663 0.48281 0.48618 0.48823 0.49197 0.49566 0.50436 0.50622 0.50844 0.51170 0.51586 0.52377 0.52596 0.52862 0.53048 0.53583 0.53957 0.54636 0.54942 0.55325 0.55806 0.55984 0.56409 0.57388 0.58467 0.58642 0.59471 0.60125 0.61087 0.62236 0.62905 0.63622 0.65882 0.66839 0.67899 0.69294 0.71417 0.71771 0.72572 0.74678 0.76529 0.76810 0.78664 0.80119 0.81867 0.82447 0.83214 0.85159 0.85789 0.87416 0.87950 0.89510 0.89982 0.90746 0.91876 0.92420 0.93971 0.94905 0.96070 0.96878 0.96934 0.98642 0.99568 1.00235 1.00790 1.01552 1.02293 1.02536 1.04221 1.04844 1.06297 1.07114 1.07218 1.07849 1.09897 1.10702 1.11300 1.11842 1.12302 1.14195 1.14525 1.14622 1.15575 1.16843 1.17079 1.18036 1.18361 1.19077 1.19420 1.20099 1.21572 1.21703 1.22498 1.23298 1.24157 1.24739 1.26098 1.26270 1.27604 1.27812 1.28972 1.29546 1.30489 1.30909 1.31906 1.32954 1.34122 1.34371 1.37024 1.37275 1.37548 1.38188 1.39424 1.40290 1.42268 1.42441 1.43589 1.44392 1.44855 1.45659 1.47072 1.47589 1.48212 1.48488 1.49779 1.50305 1.50842 1.51211 1.52776 1.53897 1.54217 1.54470 1.54958 1.55607 1.56625 1.57187 1.57522 1.58524 1.59267 1.61424 1.61779 1.62064 1.63463 1.64329 1.65496 1.66294 1.67713 1.69052 1.69738 1.70849 1.71909 1.73114 1.73269 1.74474 1.75212 1.75999 1.78262 1.80783 1.81149 1.82322 1.82779 1.83763 1.84764 1.86468 1.87092 1.89132 1.90703 1.92779 1.93498 1.94078 1.95594 1.97787 1.99837 2.03761 2.04583 2.06235 2.08908 2.13080 2.16479 2.17514 2.19319 2.20375 2.21450 2.23639 2.25265 2.26039 2.27473 2.31234 2.33792 2.35129 2.36448 2.37850 2.40261 2.43206 2.46898 2.47760 2.49795 2.51209 2.52275 2.53084 2.54527 2.54798 2.58756 2.59913 2.61327 2.61947 2.63454 2.64292 2.65470 2.67831 2.68075 2.69047 2.69564 2.72841 2.73643 2.74695 2.74944 2.76457 2.76608 2.77661 2.79937 2.80376 2.82194 2.82788 2.83245 2.83833 2.85430 2.85833 2.86963 2.87873 2.89639 2.90857 2.91470 2.92616 2.93653 2.93808 2.94627 2.96363 2.96945 2.98454 2.99966 3.00420 3.01249 3.03554 3.04969 3.05535 3.06300 3.07438 3.08299 3.08919 3.09972 3.11464 3.12194 3.12960 3.13713 3.14425 3.15059 3.17429 3.18067 3.18530 3.18810 3.20289 3.20887 3.21085 3.22016 3.23040 3.23571 3.24044 3.25082 3.25790 3.26524 3.27153 3.27618 3.28074 3.29326 3.29513 3.30975 3.31357 3.32190 3.32634 3.33465 3.34779 3.35237 3.35397 3.36908 3.37722 3.38631 3.39303 3.40181 3.41747 3.42873 3.43879 3.44331 3.46448 3.46885 3.47869 3.49993 3.50866 3.51194 3.53001 3.53324 3.53927 3.54815 3.56468 3.57361 3.58493 3.59156 3.59813 3.60374 3.61468 3.62248 3.62828 3.62960 3.64339 3.65939 3.66310 3.67173 3.67561 3.68504 3.69523 3.70759 3.72583 3.73467 3.74313 3.75704 3.76224 3.77414 3.77660 3.78611 3.79444 3.80186 3.81495 3.82929 3.83498 3.84503 3.85541 3.85955 3.86872 3.88444 3.89387 3.89823 3.90154 3.91107 3.91713 3.94511 3.95179 3.95760 3.96659 3.96779 3.97995 3.99184 3.99896 4.00977 4.01940 4.02703 4.03014 4.03846 4.05794 4.06526 4.07673 4.07787 4.09054 4.10035 4.10142 4.11673 4.11936 4.13533 4.13686 4.15268 4.15763 4.16670 4.17011 4.17900 4.19468 4.19623 4.20061 4.20452 4.21492 4.23109 4.23762 4.24810 4.26008 4.26990 4.27619 4.28650 4.29858 4.30123 4.31305 4.32401 4.32712 4.34220 4.34626 4.35611 4.36082 4.37151 4.37382 4.38570 4.39718 4.40933 4.41650 4.42964 4.43680 4.44793 4.45270 4.46337 4.46794 4.47848 4.48721 4.49730 4.51766 4.52290 4.53356 4.55586 4.55704 4.56144 4.58674 4.59327 4.59790 4.62594 4.63825 4.64780 4.67253 4.67646 4.68726 4.69479 4.71559 4.72954 4.74265 4.74490 4.75205 4.76681 4.78699 4.80504 4.81235 4.81945 4.83605 4.85093 4.86363 4.87887 4.88504 4.89265 4.91226 4.92539 4.92879 4.95461 4.96241 4.98030 4.98327 4.99020 4.99394 4.99832 5.00648 5.02032 5.02554 5.04387 5.05614 5.06549 5.08507 5.09560 5.10927 5.11753 5.13439 5.15411 5.15670 5.18172 5.20418 5.21808 5.24979 5.26019 5.28290 5.29475 5.30474 5.33909 5.34243 5.35384 5.37018 5.38800 5.39375 5.43174 5.43816 5.44234 5.48067 5.48373 5.49353 5.50849 5.51423 5.53969 5.55418 5.56245 5.56860 5.58785 5.59045 5.59927 5.62391 5.63068 5.63972 5.66733 5.68790 5.69400 5.69804 5.72501 5.73756 5.74682 5.76924 5.79424 5.80658 5.81544 5.83235 5.84302 5.88747 5.90587 5.92341 5.98411 6.02645 22.74100 23.09447 23.21130 23.25038 23.37585 23.44600 23.47608 23.50925 23.52299 23.56680 23.65060 23.75174 1-A. 1.0595 0.0386 -0.1423 1.0697 -72.8455 -75.4158 -73.9614 -0.4538 -0.5615 1.1911 1.2287 -1.3415 0.1128 -0.4538 -0.5615 1.1911 1.8954 -0.7372 -1.7126 0.9522 -4.8134 1.7618 3.3508 1.1667 -1.0321 -0.8466 -2992.5144 -572.1351 -276.5678 -8.9472 -8.3515 -9.5767 3.5559 -7.5965 0.8517 -595.5228 -541.4577 -134.5299 4.7227 5.2164 4.0059 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 -467.778461899773 -467.854869465407 -0.076407565633 -467.936903802271 -0.082034336864 -467.946700521603 -0.009796719332 -467.949152825595 -0.002452303992 -467.950202864394 -0.001050038798 -467.950579259818 -0.000376395425 -467.950686031368 -0.000106771550 -467.950748344318 -0.000062312950 -467.950797176174 -0.000048831856 -467.950824484336 -0.000027308162 -467.950836105164 -0.000011620828 -467.950829689901 0.000006415264 -467.950839214998 -0.000009525097 -467.950839533387 -0.000000318389 -467.950839677605 -0.000000144218 -467.950839908373 -0.000000230768 -467.950840078228 -0.000000169855 -467.950840152608 -0.000000074380 -467.950840179480 -0.000000026873 -467.950840196945 -0.000000017464 -467.950840199800 -0.000000002856 -467.950840200357 -0.000000000556 -467.950840200462 -0.000000000106 -467.950840200465 -0.000000000003 -467.950840200 25 0.5354 4.650490545142e+02 -2.472850173601e+03 8.454208649797e+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. 0.5354 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 C C H H H H H H H H H H C C C C H C H C H H H H H H 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 13 13 13 13 1 13 1 13 1 1 1 1 1 1 -0.06760 -0.00285 -0.04701 0.01094 -0.00590 -0.01074 -0.01287 -0.00203 -0.00041 0.00541 -0.01137 -0.00170 0.00011 0.00032 0.00097 0.00222 -0.22518 0.04322 0.02918 -0.02539 -0.00913 -0.02837 -0.00969 0.02614 0.00697 -0.00047 0.00693 0.00857 -0.00013 0.00228 -37.99633 -1.60183 -26.42167 6.14867 -3.31678 -6.03741 -28.76692 -4.52807 -0.92298 12.08036 -25.40727 -3.79205 0.23523 0.70937 2.16085 4.95217 -126.57099 24.29180 16.40036 -14.27318 -20.39986 -15.94819 -21.66596 14.69268 15.57766 -1.05728 15.49178 19.15557 -0.29249 5.09932 -13.55804 -0.57157 -9.42791 2.19400 -1.18351 -2.15430 -10.26475 -1.61573 -0.32934 4.31057 -9.06595 -1.35310 0.08394 0.25312 0.77104 1.76706 -45.16368 8.66792 5.85206 -5.09303 -7.27918 -5.69071 -7.73095 5.24271 5.55849 -0.37726 5.52785 6.83518 -0.10437 1.81957 -12.67421 -0.53431 -8.81332 2.05098 -1.10636 -2.01386 -9.59561 -1.51040 -0.30787 4.02957 -8.47495 -1.26489 0.07846 0.23662 0.72078 1.65187 -42.21954 8.10287 5.47057 -4.76102 -6.80466 -5.31974 -7.22699 4.90095 5.19615 -0.35267 5.16750 6.38961 -0.09756 1.70095 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 0.141002 0.005856 -0.027019 -0.002257 0.004778 -0.003255 0.000156 0.004631 0.001280 0.019047 -0.002272 -0.002544 0.002292 0.001520 0.003015 0.001590 -0.334983 -0.065849 -0.182211 -0.012080 -0.015939 -0.021260 -0.009466 0.003562 0.000034 0.003748 0.002232 0.002246 -0.000378 0.002284 -0.099329 -0.030192 -0.191439 0.003134 -0.000646 -0.001433 -0.004521 0.000891 -0.004751 0.008677 0.002032 -0.001739 0.001279 -0.001168 -0.004083 -0.001723 0.243822 -0.057730 -0.036183 0.006911 -0.006330 0.007953 -0.002735 0.008055 0.000107 -0.000530 -0.000087 -0.001240 -0.000500 -0.000925 -0.041673 0.024335 0.218458 -0.000877 -0.004132 0.004687 0.004364 -0.005522 0.003471 -0.027724 0.000240 0.004283 -0.003571 -0.000352 0.001069 0.000134 0.091161 0.123579 0.218394 0.005169 0.022269 0.013307 0.012201 -0.011617 -0.000141 -0.003217 -0.002145 -0.001007 0.000878 -0.001360 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 0.018171 -0.034218 -0.346962 0.001631 -0.003316 0.006091 -0.001339 0.000222 0.004218 -0.016181 0.000960 0.005465 -0.000049 0.000783 -0.001258 0.001462 -0.000698 -0.221752 0.116996 -0.005573 -0.023613 0.010455 0.022371 -0.017876 0.000469 0.002194 -0.002574 -0.000579 -0.002665 0.000384 -0.092871 -0.008557 -0.082044 -0.005545 0.007075 0.000348 0.002976 0.003471 -0.002691 0.003693 -0.004486 -0.000837 0.000336 -0.000319 0.000647 0.002102 0.048412 0.253520 -0.134371 0.010621 -0.007861 -0.005720 0.016426 -0.000563 -0.003937 -0.000294 0.002173 -0.001291 0.002163 -0.000917 -0.006452 -0.014302 -0.103029 0.001686 0.010537 0.005880 -0.005303 -0.002446 -0.000309 0.009686 0.001019 0.000775 0.001535 0.002381 0.000580 0.003986 0.132432 -0.290804 -0.318624 0.000661 0.009255 -0.004407 0.001917 0.004303 0.000260 -0.001486 0.000457 0.001791 -0.001751 -0.000262 -0.0836 0.9962 -0.0226 0.3824 0.053 0.9225 0.9202 0.0685 -0.3854 -0.1007 -0.0805 0.1812 -13.514 -10.807 24.321 -4.822 -3.856 8.678 -4.508 -3.605 8.113 1 C 13 0.5054 0.8377 0.2072 0.8602 -0.5079 -0.0447 -0.0677 -0.2008 0.9773 -0.0544 0.0265 0.0279 -7.296 3.557 3.74 -2.603 1.269 1.334 -2.434 1.186 1.247 2 C 13 0.6099 0.7711 0.1827 -0.0351 -0.204 0.9783 0.7917 -0.6031 -0.0973 -0.4903 0.2429 0.2474 -65.79 32.593 33.196 -23.475 11.63 11.845 -21.945 10.872 11.073 3 C 13 0.7303 -0.2118 0.6495 0.393 0.9079 -0.1459 -0.5587 0.3619 0.7462 -0.0077 0.0036 0.0041 -1.028 0.479 0.549 -0.367 0.171 0.196 -0.343 0.16 0.183 4 C 13 -0.3458 -0.5843 0.7342 0.7195 -0.6673 -0.1922 0.6022 0.4618 0.6512 -0.0158 0.006 0.0099 -2.127 0.8 1.326 -0.759 0.286 0.473 -0.709 0.267 0.442 5 C 13 -0.6629 0.6974 -0.2724 0.6851 0.4184 -0.5963 0.3019 0.5819 0.7551 -0.0095 2.0E-4 0.0094 -1.277 0.022 1.256 -0.456 0.008 0.448 -0.426 0.007 0.419 6 C 13 -0.0071 0.9054 0.4245 0.9261 0.166 -0.3387 0.3771 -0.3907 0.8397 -0.007 -0.0012 0.0082 -3.733 -0.625 4.358 -1.332 -0.223 1.555 -1.245 -0.209 1.454 7 H 1 -0.2729 0.282 0.9198 0.1945 0.9525 -0.2343 0.9422 -0.115 0.3148 -0.0073 0.0015 0.0058 -3.896 0.821 3.075 -1.39 0.293 1.097 -1.299 0.274 1.026 8 H 1 -0.4759 0.8742 -0.0964 0.5966 0.4014 0.695 -0.6462 -0.2733 0.7125 -0.007 0.001 0.006 -3.742 0.524 3.217 -1.335 0.187 1.148 -1.248 0.175 1.073 9 H 1 -0.1632 -0.2937 0.9419 0.5797 0.744 0.3324 0.7983 -0.6002 -0.0488 -0.0314 4.0E-4 0.031 -16.745 0.212 16.533 -5.975 0.076 5.899 -5.586 0.071 5.515 10 H 1 0.7825 -0.1712 0.5987 0.232 0.9724 -0.0251 -0.5779 0.1585 0.8006 -0.0059 0.0022 0.0037 -3.156 1.193 1.964 -1.126 0.426 0.701 -1.053 0.398 0.655 11 H 1 0.7294 -0.6776 0.0946 0.6805 0.7327 0.0016 -0.0703 0.0632 0.9955 -0.0077 0.0033 0.0044 -4.124 1.781 2.343 -1.472 0.635 0.836 -1.376 0.594 0.782 12 H 1 -0.053 -0.2776 0.9592 -0.0789 0.9587 0.2731 0.9955 0.0612 0.0728 -0.004 0.0017 0.0023 -2.152 0.918 1.234 -0.768 0.327 0.44 -0.718 0.306 0.412 13 H 1 -0.1648 0.7596 -0.6292 0.6978 -0.361 -0.6186 0.6971 0.541 0.4706 -0.0033 0.0014 0.0019 -1.766 0.746 1.02 -0.63 0.266 0.364 -0.589 0.249 0.34 14 H 1 0.1768 0.9763 -0.1249 -0.2114 0.1616 0.9639 0.9613 -0.1441 0.235 -0.0044 0.001 0.0034 -2.34 0.546 1.793 -0.835 0.195 0.64 -0.78 0.182 0.598 15 H 1 0.0284 0.7773 -0.6284 0.8109 -0.3856 -0.4403 0.5846 0.4971 0.6413 -0.0049 -2.0E-4 0.0051 -2.61 -0.132 2.742 -0.931 -0.047 0.978 -0.871 -0.044 0.915 16 H 1 0.9924 0.0283 -0.1199 0.1177 -0.5048 0.8552 0.0363 0.8628 0.5043 -0.3409 0.0196 0.3212 -45.739 2.637 43.102 -16.321 0.941 15.38 -15.257 0.879 14.377 17 C 13 0.5174 0.8163 0.2569 0.6996 -0.2306 -0.6763 0.4928 -0.5296 0.6904 -0.2898 -0.2378 0.5276 -38.89 -31.915 70.805 -13.877 -11.388 25.265 -12.972 -10.646 23.618 18 C 13 -0.4947 0.7823 0.3786 0.8299 0.2961 0.4728 -0.2578 -0.5481 0.7957 -0.2644 -0.217 0.4814 -35.477 -29.122 64.599 -12.659 -10.391 23.05 -11.834 -9.714 21.548 19 C 13 0.8888 0.2075 -0.4087 0.039 0.8542 0.5185 0.4567 -0.4768 0.7511 -0.0183 0.0071 0.0112 -2.451 0.947 1.504 -0.875 0.338 0.537 -0.818 0.316 0.502 20 C 13 0.7751 0.6319 0.0043 -0.5188 0.6402 -0.5666 -0.3607 0.4369 0.824 -0.0352 0.0046 0.0306 -18.798 2.462 16.337 -6.708 0.878 5.829 -6.27 0.821 5.449 21 H 1 0.9518 -0.2868 0.1089 0.1582 0.7629 0.6268 -0.2629 -0.5794 0.7715 -0.0251 0.0065 0.0186 -3.364 0.872 2.491 -1.2 0.311 0.889 -1.122 0.291 0.831 22 C 13 0.7727 -0.5776 -0.2634 -0.2641 -0.6697 0.694 0.5773 0.4667 0.67 -0.0318 0.0041 0.0277 -16.96 2.188 14.773 -6.052 0.781 5.271 -5.657 0.73 4.928 23 H 1 -0.5001 -0.5272 0.6869 0.5685 0.3984 0.7197 -0.6532 0.7505 0.1005 -0.0145 -0.0097 0.0242 -1.947 -1.299 3.246 -0.695 -0.463 1.158 -0.649 -0.433 1.083 24 C 13 0.6956 -0.1226 0.7079 0.0564 0.9916 0.1164 0.7162 0.041 -0.6967 -0.0041 2.0E-4 0.0039 -2.164 0.088 2.076 -0.772 0.031 0.741 -0.722 0.029 0.692 25 H 1 -0.0941 0.4485 0.8888 -0.4101 0.796 -0.4451 0.9072 0.4064 -0.1091 -0.0039 -8.0E-4 0.0048 -2.1 -0.443 2.543 -0.749 -0.158 0.907 -0.701 -0.148 0.848 26 H 1 -0.468 -0.4294 0.7724 0.2545 0.7715 0.5831 0.8463 -0.4695 0.2518 -0.0037 -6.0E-4 0.0043 -1.983 -0.315 2.298 -0.707 -0.113 0.82 -0.661 -0.105 0.767 27 H 1 0.097 -0.7014 0.7061 0.486 0.6525 0.5814 0.8686 -0.2868 -0.4041 -0.003 -1.0E-4 0.003 -1.581 -0.04 1.621 -0.564 -0.014 0.578 -0.527 -0.013 0.541 28 H 1 0.7316 0.6743 -0.1003 -0.3633 0.5102 0.7795 0.5768 -0.5339 0.6183 -0.0031 -0.0013 0.0044 -1.671 -0.681 2.352 -0.596 -0.243 0.839 -0.557 -0.227 0.784 29 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 30 C C C C C C H H H H H H H H H H C C C C H C H C H H H H H H 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 13 13 13 13 1 13 1 13 1 1 1 1 1 1 -0.06760 -0.00285 -0.04701 0.01094 -0.00590 -0.01074 -0.01287 -0.00203 -0.00041 0.00541 -0.01137 -0.00170 0.00011 0.00032 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1.28972 1.29546 1.30489 1.30909 1.31906 1.32954 1.34122 1.34371 1.37024 1.37275 1.37548 1.38188 1.39424 1.40290 1.42268 1.42441 1.43589 1.44392 1.44855 1.45659 1.47072 1.47589 1.48212 1.48488 1.49779 1.50305 1.50842 1.51211 1.52776 1.53897 1.54217 1.54470 1.54958 1.55607 1.56625 1.57187 1.57522 1.58524 1.59267 1.61424 1.61779 1.62064 1.63463 1.64329 1.65496 1.66294 1.67713 1.69052 1.69738 1.70849 1.71909 1.73114 1.73269 1.74474 1.75212 1.75999 1.78262 1.80783 1.81149 1.82322 1.82779 1.83763 1.84764 1.86468 1.87092 1.89132 1.90703 1.92779 1.93498 1.94078 1.95594 1.97787 1.99837 2.03761 2.04583 2.06235 2.08908 2.13080 2.16479 2.17514 2.19319 2.20375 2.21450 2.23639 2.25265 2.26039 2.27473 2.31234 2.33792 2.35129 2.36448 2.37850 2.40261 2.43206 2.46898 2.47760 2.49795 2.51209 2.52275 2.53084 2.54527 2.54798 2.58756 2.59913 2.61327 2.61947 2.63454 2.64292 2.65470 2.67831 2.68075 2.69047 2.69564 2.72841 2.73643 2.74695 2.74944 2.76457 2.76608 2.77661 2.79937 2.80376 2.82194 2.82788 2.83245 2.83833 2.85430 2.85833 2.86963 2.87873 2.89639 2.90857 2.91470 2.92616 2.93653 2.93808 2.94627 2.96363 2.96945 2.98454 2.99966 3.00420 3.01249 3.03554 3.04969 3.05535 3.06300 3.07438 3.08299 3.08919 3.09972 3.11464 3.12194 3.12960 3.13713 3.14425 3.15059 3.17429 3.18067 3.18530 3.18810 3.20289 3.20887 3.21085 3.22016 3.23040 3.23571 3.24044 3.25082 3.25790 3.26524 3.27153 3.27618 3.28074 3.29326 3.29513 3.30975 3.31357 3.32190 3.32634 3.33465 3.34779 3.35237 3.35397 3.36908 3.37722 3.38631 3.39303 3.40181 3.41747 3.42873 3.43879 3.44331 3.46448 3.46885 3.47869 3.49993 3.50866 3.51194 3.53001 3.53324 3.53927 3.54815 3.56468 3.57361 3.58493 3.59156 3.59813 3.60374 3.61468 3.62248 3.62828 3.62960 3.64339 3.65939 3.66310 3.67173 3.67561 3.68504 3.69523 3.70759 3.72583 3.73467 3.74313 3.75704 3.76224 3.77414 3.77660 3.78611 3.79444 3.80186 3.81495 3.82929 3.83498 3.84503 3.85541 3.85955 3.86872 3.88444 3.89387 3.89823 3.90154 3.91107 3.91713 3.94511 3.95179 3.95760 3.96659 3.96779 3.97995 3.99184 3.99896 4.00977 4.01940 4.02703 4.03014 4.03846 4.05794 4.06526 4.07673 4.07787 4.09054 4.10035 4.10142 4.11673 4.11936 4.13533 4.13686 4.15268 4.15763 4.16670 4.17011 4.17900 4.19468 4.19623 4.20061 4.20452 4.21492 4.23109 4.23762 4.24810 4.26008 4.26990 4.27619 4.28650 4.29858 4.30123 4.31305 4.32401 4.32712 4.34220 4.34626 4.35611 4.36082 4.37151 4.37382 4.38570 4.39718 4.40933 4.41650 4.42964 4.43680 4.44793 4.45270 4.46337 4.46794 4.47848 4.48721 4.49730 4.51766 4.52290 4.53356 4.55586 4.55704 4.56144 4.58674 4.59327 4.59790 4.62594 4.63825 4.64780 4.67253 4.67646 4.68726 4.69479 4.71559 4.72954 4.74265 4.74490 4.75205 4.76681 4.78699 4.80504 4.81235 4.81945 4.83605 4.85093 4.86363 4.87887 4.88504 4.89265 4.91226 4.92539 4.92879 4.95461 4.96241 4.98030 4.98327 4.99020 4.99394 4.99832 5.00648 5.02032 5.02554 5.04387 5.05614 5.06549 5.08507 5.09560 5.10927 5.11753 5.13439 5.15411 5.15670 5.18172 5.20418 5.21808 5.24979 5.26019 5.28290 5.29475 5.30474 5.33909 5.34243 5.35384 5.37018 5.38800 5.39375 5.43174 5.43816 5.44234 5.48067 5.48373 5.49353 5.50849 5.51423 5.53969 5.55418 5.56245 5.56860 5.58785 5.59045 5.59927 5.62391 5.63068 5.63972 5.66733 5.68790 5.69400 5.69804 5.72501 5.73756 5.74682 5.76924 5.79424 5.80658 5.81544 5.83235 5.84302 5.88747 5.90587 5.92341 5.98411 6.02645 22.74100 23.09447 23.21130 23.25038 23.37585 23.44600 23.47608 23.50925 23.52299 23.56680 23.65060 23.75174 1-A. 1.0595 0.0386 -0.1423 1.0697 -72.8455 -75.4158 -73.9614 -0.4538 -0.5615 1.1911 1.2287 -1.3415 0.1128 -0.4538 -0.5615 1.1911 1.8954 -0.7372 -1.7126 0.9522 -4.8134 1.7618 3.3508 1.1667 -1.0321 -0.8466 -2992.5144 -572.1351 -276.5678 -8.9472 -8.3515 -9.5767 3.5559 -7.5965 0.8517 -595.5228 -541.4577 -134.5299 4.7227 5.2164 4.0059 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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=-467.9508402 S2=0.535362 S2-1=0. S2A=0.114266 RMSD=7.547e-09 Dipole=-0.4168494,-0.0151741,-0.0559906 Quadrupole=0.9134963,-0.997397,0.0839007,-0.3373645,0.4174408,-0.8855241 PG=C01 [X(C12H18)] 0 -1.076226 0.003116 -0.506705 0 -1.519633 -1.388594 -0.151276 0 -2.681474 -0.813987 -0.836895 0 -3.705259 -0.023722 -0.075575 0 -2.93178 0.784275 0.974217 0 -1.596348 1.176067 0.330213 0 -0.784885 0.185107 -1.545404 0 -1.596908 -1.595603 0.92312 0 -0.963494 -2.173365 -0.673998 0 -2.850049 -1.064725 -1.886459 0 -4.475107 -0.663247 0.39471 0 -4.23434 0.650285 -0.76872 0 -2.745553 0.162446 1.864188 0 -3.493434 1.662144 1.326102 0 -1.736997 2.043729 -0.3341 0 -0.866194 1.48145 1.093429 0 0.910184 0.014685 -0.115298 0 1.558534 1.116002 -0.582088 0 1.464957 -1.022751 0.556859 0 2.950724 1.300103 -0.032522 0 1.198135 1.707129 -1.430756 0 2.966192 -1.219038 0.473855 0 0.898774 -1.645416 1.256661 0 3.690403 -0.045404 -0.212734 0 2.924617 1.566209 1.039594 0 3.490226 2.106723 -0.551508 0 3.234393 -2.167376 -0.025031 0 3.328951 -1.323436 1.512868 0 3.768018 -0.242456 -1.294578 0 4.722202 0.025884 0.16757