Gaussian 16 20-Jun-2026 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 23 23 34 34 475 (5D, 7F) def2TZVPP 63 C1[X(C9H14)] UwB97XD def2TZVPP Stability #p uwb97xd/def2TZVPP stable=opt guess=(mix,always) Int=UltraFine 108.0963 0 1 AuxInfo=1/0/N:1;2;3;10;11;12;13;15;17;4;5;6;7;8;9;14;16;18;19;20;21;22;23/rA:23nC0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:1.936,.4526,-.351;2.6106,-.5428,.5389;3.7103,.1192,-.1669;1.8119,.2346,-1.4136;2.3902,-1.5877,.2918;2.4956,-.3455,1.61;1.888,1.4979,-.0462;4.1582,-.3462,-1.0466;4.2743,.9185,.3173;-.0409,.1721,-.0738;-.5046,-1.1014,-.2224;-.788,1.2638,.2326;-1.9048,-1.3286,.2898;.0029,-1.8509,-.8387;-2.2908,1.1981,.0597;-.3576,2.1597,.6935;-2.7961,-.2112,-.2971;-1.9372,-1.2848,1.3936;-2.2882,-2.3175,-.0031;-2.65,1.9284,-.6869;-2.733,1.5223,1.02;-2.8075,-.3306,-1.3929;-3.8378,-.3281,.0423; /opt/g16/c02-avx2/g16/g16 /opt/g16/c02-avx2/g16/l1.exe "/fast/scratch/foo/job_797_B-TS-cyclopropane-allene-fo_tight_redo_stableSP/Gau-118675.inp" -scrdir="/fast/scratch/foo/job_797_B-TS-cyclopropane-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 12 12 12 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 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 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 (Enter /opt/g16/c02-avx2/g16/l101.exe) 0.10000e-02 0.10000e-05 F 534 A 475 A 697 534 426.6170864531 23 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 -0.0138336003 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;10;11;12;13;15;17;4;5;6;7;8;9;14;16;18;19;20;21;22;23/rA:23nC0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:1.936,.4526,-.351;2.6106,-.5428,.5389;3.7103,.1192,-.1669;1.8119,.2346,-1.4136;2.3902,-1.5877,.2918;2.4956,-.3455,1.61;1.888,1.4979,-.0462;4.1582,-.3462,-1.0466;4.2743,.9185,.3173;-.0409,.1721,-.0738;-.5046,-1.1014,-.2224;-.788,1.2638,.2326;-1.9048,-1.3286,.2898;.0029,-1.8509,-.8387;-2.2908,1.1981,.0597;-.3576,2.1597,.6935;-2.7961,-.2112,-.2971;-1.9372,-1.2848,1.3936;-2.2882,-2.3175,-.0031;-2.65,1.9284,-.6869;-2.733,1.5223,1.02;-2.8075,-.3306,-1.3929;-3.8378,-.3281,.0423; 0.000000 1.495910 0.000000 1.814654 1.464824 0.000000 1.091830 2.248182 2.274037 0.000000 2.186887 1.096096 2.205993 2.561949 0.000000 2.189890 1.095203 2.201949 3.153749 1.814389 0.000000 1.089894 2.242541 2.288251 1.863243 3.144467 2.551523 0.000000 2.461656 2.224281 1.091332 2.444733 2.541316 3.133915 3.091118 0.000000 2.476156 2.225454 1.091587 3.086635 3.135541 2.536197 2.482417 1.863641 0.000000 2.015915 2.813677 3.752716 2.287372 3.023408 3.088240 2.340834 4.341331 4.396772 0.000000 2.896237 3.255086 4.388371 2.927482 2.980049 3.595889 3.537261 4.794868 5.216256 1.363393 0.000000 2.901522 3.861047 4.658748 3.244821 4.270321 3.907571 2.700648 5.356544 5.074782 1.357888 2.425214 0.000000 4.282046 4.590035 5.816721 4.377191 4.302880 4.698280 4.742175 6.285798 6.575153 2.420442 1.508228 2.823368 0.000000 3.046522 3.226259 4.251734 2.820031 2.654540 3.804775 3.923861 4.424223 5.220280 2.163222 1.095042 3.387444 2.277239 0.000000 4.311643 5.223354 6.101463 4.464427 5.452187 5.262690 4.190878 6.722888 6.576112 2.476359 2.925378 1.514146 2.566361 3.919759 0.000000 3.043951 4.017111 4.631548 3.585064 4.664202 3.905965 2.455147 5.449679 4.810055 2.153981 3.390472 1.095568 3.837364 4.308437 2.250266 0.000000 4.778774 5.480944 6.516048 4.762282 5.398105 5.626509 4.992505 6.995830 7.186432 2.790655 2.459509 2.547314 1.545134 3.288834 1.539068 3.542431 0.000000 4.589564 4.686496 6.024962 4.923900 4.475765 4.536452 4.944563 6.632414 6.678022 2.805611 2.167346 3.027167 1.105093 3.011239 2.840562 3.853508 2.179110 0.000000 5.063491 5.238431 6.476566 5.031286 4.744174 5.419999 5.656894 6.821328 7.324027 3.354605 2.169863 3.890022 1.100327 2.482931 3.516190 4.925255 2.186559 1.772176 0.000000 4.829359 5.939959 6.633025 4.827651 6.222935 6.076522 4.603238 7.187099 7.069323 3.204362 3.741449 2.180464 3.480991 4.619982 1.104416 2.685971 2.179686 3.893659 4.315805 0.000000 4.982373 5.748917 6.700267 5.313891 6.037391 5.583512 4.742532 7.433065 7.068354 3.204205 3.659690 2.114259 3.057225 4.724250 1.105873 2.481086 2.177987 2.941456 3.998593 1.756523 0.000000 4.919423 5.756106 6.647355 4.653974 5.606723 6.094404 5.215919 6.974319 7.391782 3.105972 2.695925 3.043584 2.154662 3.243001 2.171220 4.069083 1.102416 3.071239 2.479734 2.372016 3.043229 0.000000 5.839617 6.470980 7.564172 5.861358 6.358982 6.524579 6.010584 8.069748 8.211945 3.831415 3.431941 3.445549 2.190526 4.224419 2.173225 4.327261 1.101790 2.520535 2.522086 2.652227 2.366508 1.766735 0.000000 C9H14 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 0 108.0963 AuxInfo=1/0/N:1;2;3;10;11;12;13;15;17;4;5;6;7;8;9;14;16;18;19;20;21;22;23/rA:23nC0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-1.936,-.4526,-.351;-2.6106,.5428,.5389;-3.7103,-.1192,-.1669;-1.8119,-.2346,-1.4136;-2.3902,1.5877,.2918;-2.4956,.3455,1.61;-1.888,-1.4979,-.0462;-4.1582,.3462,-1.0466;-4.2743,-.9185,.3173;.0409,-.1721,-.0738;.5046,1.1014,-.2224;.788,-1.2638,.2326;1.9048,1.3286,.2898;-.0029,1.8509,-.8387;2.2908,-1.1981,.0597;.3576,-2.1597,.6935;2.7961,.2112,-.2971;1.9372,1.2848,1.3936;2.2882,2.3175,-.0031;2.65,-1.9284,-.6869;2.733,-1.5223,1.02;2.8075,.3306,-1.3929;3.8378,.3281,.0423; 3.9504068 0.8080677 0.7109512 -10.31012 -10.29408 -10.28982 -10.28157 -10.27910 -10.27840 -10.27728 -10.27523 -10.27400 -0.93533 -0.92383 -0.83080 -0.82577 -0.71759 -0.70073 -0.68399 -0.67539 -0.58536 -0.58169 -0.55460 -0.53414 -0.51749 -0.49039 -0.48682 -0.47345 -0.46068 -0.44373 -0.43978 -0.43186 -0.41670 -0.39766 -0.34578 -0.33991 -0.24420 0.01771 0.11188 0.12133 0.12886 0.13557 0.14460 0.15824 0.15912 0.16740 0.17453 0.18130 0.19738 0.20556 0.21075 0.21765 0.23223 0.23920 0.24579 0.25027 0.25271 0.25957 0.28719 0.29169 0.29497 0.30088 0.30867 0.31745 0.32571 0.33102 0.34637 0.35286 0.36934 0.37379 0.38406 0.39331 0.41025 0.42209 0.44371 0.45114 0.45640 0.45866 0.46721 0.47549 0.48001 0.48642 0.49192 0.49854 0.50162 0.50879 0.51537 0.51797 0.52395 0.52609 0.53542 0.54111 0.54528 0.55408 0.55786 0.56265 0.57163 0.57587 0.58801 0.59707 0.60623 0.61914 0.65130 0.65936 0.67839 0.68840 0.70617 0.71959 0.72610 0.73124 0.76957 0.79073 0.81163 0.81865 0.83788 0.86409 0.86743 0.89044 0.89908 0.90930 0.91794 0.92535 0.93475 0.96353 0.96719 0.97566 0.98687 0.99761 1.00753 1.01556 1.02812 1.04058 1.04635 1.05435 1.06234 1.06815 1.07549 1.09873 1.10359 1.11049 1.12493 1.14565 1.15490 1.16811 1.17597 1.18016 1.19313 1.20177 1.20835 1.21887 1.23227 1.23452 1.23585 1.24287 1.26284 1.27766 1.28671 1.29478 1.30911 1.32942 1.34089 1.34989 1.35290 1.38087 1.39132 1.39691 1.40940 1.41519 1.41972 1.44864 1.45171 1.46035 1.46880 1.48042 1.48717 1.49726 1.50784 1.51914 1.52171 1.52542 1.53804 1.54632 1.55716 1.56698 1.57567 1.58382 1.59602 1.60259 1.62316 1.64017 1.64802 1.65952 1.66380 1.67732 1.70449 1.70887 1.72458 1.73352 1.73823 1.74661 1.77741 1.79441 1.82805 1.83444 1.84266 1.87509 1.89507 1.93612 1.95482 1.97528 2.01076 2.02044 2.03746 2.07669 2.16285 2.16814 2.17760 2.21453 2.24660 2.25008 2.26369 2.32752 2.33252 2.36993 2.39643 2.42167 2.43566 2.45691 2.47394 2.50735 2.53470 2.54390 2.55388 2.57652 2.59497 2.61587 2.63753 2.64755 2.66183 2.67338 2.70628 2.71080 2.72376 2.72871 2.76552 2.77792 2.79102 2.80478 2.81357 2.82424 2.84111 2.84717 2.86838 2.88092 2.88681 2.90827 2.91170 2.92373 2.93442 2.95560 2.96023 2.97666 2.99168 3.01098 3.03045 3.04322 3.06332 3.07062 3.08462 3.09172 3.09487 3.10201 3.11270 3.14264 3.14612 3.15713 3.16729 3.17658 3.18216 3.18548 3.20158 3.20512 3.20804 3.22284 3.23955 3.24976 3.25994 3.26317 3.26793 3.28299 3.29215 3.29626 3.30560 3.32743 3.33389 3.34487 3.35553 3.36065 3.37089 3.38815 3.39601 3.41326 3.41584 3.44006 3.45905 3.48242 3.49001 3.50054 3.51884 3.53209 3.53525 3.55973 3.57606 3.58562 3.58990 3.61577 3.62727 3.63264 3.65127 3.65692 3.66867 3.67555 3.69214 3.70986 3.71614 3.73741 3.74605 3.75034 3.75818 3.76051 3.77629 3.79177 3.80524 3.81928 3.83163 3.85237 3.86176 3.87102 3.87894 3.88887 3.90157 3.91117 3.92209 3.93582 3.94470 3.95854 3.98246 3.98360 3.99253 4.01449 4.01817 4.02829 4.04392 4.05106 4.05567 4.06929 4.07869 4.09333 4.09916 4.10650 4.11436 4.13363 4.14758 4.15231 4.17227 4.17861 4.19024 4.21584 4.22758 4.23935 4.24462 4.25929 4.26147 4.27380 4.28223 4.29598 4.30316 4.31224 4.32225 4.33353 4.34048 4.35151 4.35514 4.36302 4.40939 4.41574 4.42370 4.42788 4.44901 4.46089 4.46777 4.49739 4.50307 4.50837 4.52441 4.56327 4.57637 4.60546 4.61697 4.62889 4.63630 4.66720 4.66929 4.68879 4.68966 4.72599 4.74185 4.74798 4.77508 4.79176 4.80657 4.82404 4.83826 4.85618 4.90119 4.90264 4.93234 4.96983 4.97420 4.98321 4.99202 5.00373 5.00804 5.03031 5.04392 5.05386 5.07532 5.09866 5.11140 5.15171 5.18752 5.20551 5.21193 5.23544 5.25352 5.26378 5.27768 5.28823 5.32016 5.36106 5.37817 5.41841 5.42579 5.45349 5.47055 5.48742 5.50380 5.50897 5.53263 5.54327 5.56001 5.56282 5.57484 5.60856 5.61200 5.63568 5.67999 5.69331 5.71161 5.71596 5.73237 5.74431 5.77444 5.80642 5.83106 5.88442 5.92239 5.97513 6.11369 22.69526 23.20322 23.30373 23.38626 23.43740 23.45800 23.52870 23.59929 23.75147 -10.30893 -10.29542 -10.29443 -10.28304 -10.28229 -10.27981 -10.27678 -10.27298 -10.26931 -0.93949 -0.92462 -0.82895 -0.82258 -0.72209 -0.69592 -0.68809 -0.67662 -0.58451 -0.58079 -0.55949 -0.53423 -0.51874 -0.49054 -0.48485 -0.47124 -0.46105 -0.44739 -0.44204 -0.43115 -0.41540 -0.39731 -0.36270 -0.33277 -0.23148 0.00670 0.11164 0.12156 0.13434 0.13642 0.14365 0.15629 0.15869 0.16760 0.17267 0.18170 0.19820 0.20125 0.20765 0.21720 0.23126 0.23879 0.24537 0.25101 0.25363 0.25989 0.28651 0.29289 0.29445 0.30059 0.30807 0.31554 0.32500 0.33021 0.34413 0.35243 0.36367 0.37423 0.38739 0.39142 0.41312 0.42287 0.44507 0.45113 0.45636 0.45759 0.46806 0.47420 0.47963 0.48529 0.49257 0.49753 0.50239 0.50928 0.51415 0.51752 0.52377 0.52502 0.53536 0.54104 0.54522 0.55421 0.55569 0.56241 0.57000 0.57577 0.58694 0.59713 0.60690 0.61865 0.65126 0.65855 0.67800 0.68743 0.70599 0.71619 0.72567 0.72917 0.76837 0.79037 0.81186 0.81881 0.83726 0.86224 0.86712 0.89089 0.89807 0.91134 0.91846 0.92578 0.93407 0.96541 0.96732 0.97540 0.98517 0.99745 1.00547 1.01482 1.03056 1.03940 1.04656 1.05091 1.06349 1.06909 1.07551 1.09761 1.10378 1.10816 1.12252 1.14700 1.15601 1.16834 1.17633 1.18133 1.19189 1.20186 1.20829 1.21967 1.22988 1.23381 1.23792 1.24246 1.26299 1.27812 1.28682 1.29297 1.30731 1.32967 1.33979 1.35040 1.35306 1.38168 1.39082 1.39674 1.40830 1.41446 1.42110 1.44885 1.45136 1.45996 1.46926 1.48035 1.48706 1.49743 1.50723 1.51865 1.52191 1.52737 1.53832 1.54697 1.55681 1.56647 1.57637 1.58210 1.59452 1.60232 1.62423 1.63968 1.64617 1.66111 1.66366 1.67721 1.70450 1.70671 1.72399 1.73414 1.73877 1.74414 1.77955 1.79432 1.82687 1.83264 1.84772 1.87969 1.89504 1.93822 1.95572 1.97377 2.01374 2.02312 2.03562 2.07657 2.16389 2.17146 2.17832 2.21238 2.24322 2.24548 2.26575 2.32753 2.33167 2.36936 2.39704 2.42196 2.43267 2.45867 2.47304 2.50406 2.53665 2.54387 2.55207 2.57511 2.59485 2.61657 2.63839 2.64855 2.65851 2.67296 2.70554 2.71063 2.72285 2.72997 2.76407 2.77708 2.78873 2.80579 2.81611 2.82668 2.84241 2.84849 2.86808 2.87982 2.88755 2.90599 2.91246 2.92295 2.93524 2.95689 2.96170 2.97785 2.99135 3.00957 3.02883 3.04443 3.06276 3.06543 3.08382 3.09123 3.09421 3.10196 3.11247 3.13849 3.14448 3.16075 3.16382 3.17595 3.18244 3.18442 3.20118 3.20369 3.20829 3.22578 3.23980 3.25166 3.25973 3.26503 3.26873 3.28355 3.29081 3.29800 3.30445 3.32611 3.33415 3.34212 3.35485 3.35976 3.37178 3.38772 3.39735 3.40945 3.41847 3.44091 3.45499 3.48596 3.49050 3.50122 3.51948 3.52813 3.53683 3.55744 3.57265 3.58790 3.59045 3.61622 3.62284 3.63247 3.65166 3.65607 3.66702 3.67628 3.68994 3.70983 3.71641 3.73668 3.74468 3.75121 3.75392 3.75991 3.77733 3.79245 3.80298 3.81861 3.83341 3.85242 3.86306 3.87128 3.87751 3.88784 3.90063 3.91110 3.92247 3.93550 3.94113 3.96041 3.98123 3.98230 3.99336 4.01249 4.01789 4.02901 4.04279 4.05123 4.05529 4.06818 4.07993 4.09505 4.09908 4.10590 4.11361 4.13234 4.14715 4.15324 4.17207 4.17699 4.19032 4.21609 4.22627 4.23905 4.24254 4.25836 4.26052 4.27294 4.28301 4.29548 4.30078 4.31168 4.32204 4.33237 4.33993 4.35103 4.35546 4.36233 4.40793 4.41440 4.42303 4.42737 4.44829 4.45956 4.46784 4.49635 4.50300 4.50806 4.52480 4.56206 4.57740 4.60376 4.61497 4.62840 4.63892 4.66689 4.66755 4.68778 4.69005 4.72649 4.74259 4.74602 4.77378 4.79212 4.80379 4.82225 4.84066 4.85461 4.90296 4.90444 4.93357 4.97132 4.97413 4.98302 4.99056 5.00237 5.00912 5.02736 5.04225 5.05462 5.07664 5.10032 5.11218 5.15298 5.18824 5.20332 5.20777 5.23500 5.25282 5.26256 5.27693 5.28703 5.32155 5.36222 5.38012 5.41637 5.42654 5.45309 5.47075 5.48603 5.50351 5.51012 5.53073 5.54360 5.56116 5.56483 5.57531 5.60902 5.61002 5.63399 5.68120 5.69385 5.71000 5.71501 5.73095 5.74495 5.77432 5.80721 5.83140 5.88453 5.92169 5.97453 6.11060 22.68955 23.21117 23.30510 23.38650 23.43100 23.45669 23.52863 23.59796 23.75231 1-A. -0.2592 -0.0513 0.0288 0.2658 -55.2521 -55.7847 -57.1307 0.3262 0.5659 -2.1252 0.8038 0.2712 -1.0749 0.3262 0.5659 -2.1252 7.6586 -0.0962 0.4797 -0.1406 -2.7010 0.0649 -1.7838 0.7229 0.3535 3.6704 -1852.6622 -383.0885 -137.5564 17.0930 14.8251 2.0868 -9.6663 0.4706 -1.0499 -365.5436 -320.0071 -90.1327 -14.2910 -3.3570 -3.9323 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= 532 532 532 532 532 MxSgAt= 23 MxSgA2= 23. 1 open 1 0 1 -351.074158353111 -351.130911673470 -0.056753320359 -351.194642497538 -0.063730824068 -351.201272729000 -0.006630231462 -351.203628610114 -0.002355881113 -351.204233851967 -0.000605241853 -351.204463967193 -0.000230115227 -351.204527452702 -0.000063485508 -351.204568444713 -0.000040992012 -351.204594035933 -0.000025591219 -351.204604046085 -0.000010010152 -351.204582673934 0.000021372151 -351.204585238087 -0.000002564153 -351.204585509931 -0.000000271844 -351.204585626842 -0.000000116912 -351.204585864819 -0.000000237977 -351.204585971073 -0.000000106254 -351.204586011197 -0.000000040123 -351.204586022965 -0.000000011769 -351.204586028613 -0.000000005648 -351.204586029642 -0.000000001028 -351.204586029785 -0.000000000143 -351.204586029802 -0.000000000018 -351.204586030 23 0.6238 3.490123371290e+02 -1.666589264264e+03 5.397690882525e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 64424509440 LenX= 64423899682 LenY= 64423613992 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. 0.6238 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 C C C H H H H H H C C C C H C H C H H H H H H 13 13 13 1 1 1 1 1 1 13 13 13 13 1 13 1 13 1 1 1 1 1 1 -0.09093 -0.00392 -0.07335 -0.01129 -0.00115 -0.00056 -0.00896 0.00477 0.00463 -0.25447 0.04486 0.03188 -0.02860 -0.01035 -0.03125 -0.01021 0.02642 0.00774 -0.00041 0.00787 0.00974 -0.00016 0.00211 -51.11350 -2.20243 -41.23180 -25.23574 -2.56317 -1.24539 -20.02586 10.66452 10.34087 -143.03677 25.21722 17.91769 -16.07419 -23.13272 -17.56441 -22.80913 14.85220 17.30125 -0.92434 17.59145 21.76713 -0.35742 4.71661 -18.23857 -0.78588 -14.71253 -9.00474 -0.91460 -0.44439 -7.14573 3.80537 3.68988 -51.03908 8.99813 6.39348 -5.73567 -8.25433 -6.26742 -8.13886 5.29963 6.17352 -0.32983 6.27707 7.76705 -0.12753 1.68300 -17.04963 -0.73465 -13.75345 -8.41774 -0.85498 -0.41542 -6.67991 3.55730 3.44934 -47.71193 8.41156 5.97670 -5.36177 -7.71625 -5.85886 -7.60831 4.95416 5.77108 -0.30833 5.86788 7.26073 -0.11922 1.57329 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 0.162834 -0.008546 -0.123050 -0.003667 0.005151 0.002602 -0.001620 0.008535 0.003031 -0.376025 -0.073941 -0.226289 -0.016303 -0.009073 -0.026878 -0.019420 0.007821 0.000478 0.003244 0.002911 0.002930 -0.000195 0.002337 -0.084857 0.000475 0.026139 0.002376 -0.006976 0.003589 0.001289 0.010052 -0.015220 0.335649 -0.255885 -0.201684 0.008234 -0.006846 0.008823 0.009339 0.005177 0.000288 -0.001015 -0.000537 -0.000671 -0.001820 -0.000949 -0.077977 0.008072 0.096910 0.001291 0.001826 -0.006191 0.000330 -0.018587 0.012189 0.040377 0.329826 0.427973 0.008069 0.015918 0.018055 0.010081 -0.012998 -0.000765 -0.002229 -0.002374 -0.002259 0.002015 -0.001388 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 0.039193 0.035026 0.289035 0.003406 -0.003200 0.001450 0.001698 0.022160 -0.009857 -0.097691 -0.120021 0.081331 -0.006211 -0.029772 0.004108 0.027169 -0.019081 -0.000685 0.002925 -0.001349 -0.000505 -0.001688 0.000780 0.057848 0.027949 0.238135 0.001639 0.000655 -0.003790 0.001979 -0.008487 0.023316 -0.038213 -0.339199 0.149411 -0.012966 0.005130 0.008624 -0.007268 -0.005611 0.004079 0.000386 -0.003001 0.001603 -0.002966 0.000865 -0.002173 -0.027101 -0.183729 -0.005736 -0.001497 -0.002215 -0.005251 0.014688 0.013684 -0.077726 0.172074 0.234366 -0.001832 -0.014423 0.003493 -0.008030 0.002031 0.000508 0.002224 -0.000245 -0.001461 0.000812 0.000519 -0.2513 0.6849 0.6839 0.0507 0.715 -0.6973 0.9666 0.1405 0.2144 -0.1014 -0.08 0.1814 -13.608 -10.729 24.338 -4.856 -3.829 8.684 -4.539 -3.579 8.118 1 C 13 0.648 -0.5833 -0.4897 0.6755 0.1433 0.7233 0.3517 0.7995 -0.4869 -0.0612 0.0288 0.0324 -8.211 3.866 4.346 -2.93 1.379 1.551 -2.739 1.289 1.45 2 C 13 0.7059 -0.5464 -0.4507 0.1284 -0.5271 0.8401 0.6966 0.6509 0.3019 -0.4988 0.2486 0.2502 -66.936 33.356 33.58 -23.885 11.902 11.982 -22.328 11.127 11.201 3 C 13 0.6992 -0.528 -0.482 0.7022 0.3801 0.6021 0.1347 0.7594 -0.6365 -0.0074 -4.0E-4 0.0078 -3.932 -0.223 4.155 -1.403 -0.08 1.483 -1.312 -0.074 1.386 4 H 1 0.2291 0.9644 0.1325 -0.2547 -0.072 0.9643 0.9395 -0.2546 0.2291 -0.0079 0.0018 0.0062 -4.237 0.941 3.296 -1.512 0.336 1.176 -1.413 0.314 1.099 5 H 1 0.3209 0.141 0.9366 -0.6874 0.715 0.1278 0.6516 0.6848 -0.3264 -0.0078 0.0018 0.006 -4.174 0.96 3.215 -1.489 0.342 1.147 -1.392 0.32 1.072 6 H 1 -0.5105 0.5772 0.6374 0.8598 0.3524 0.3695 -0.0114 0.7366 -0.6762 -0.006 -1.0E-4 0.0061 -3.206 -0.039 3.246 -1.144 -0.014 1.158 -1.07 -0.013 1.083 7 H 1 0.4202 -0.4839 0.7676 -0.6191 0.4656 0.6324 0.6635 0.741 0.1039 -0.0325 5.0E-4 0.032 -17.335 0.286 17.049 -6.186 0.102 6.084 -5.782 0.095 5.687 8 H 1 0.5206 0.6994 -0.4897 -0.6029 0.7073 0.3691 0.6045 0.1031 0.7899 -0.0321 3.0E-4 0.0318 -17.149 0.172 16.976 -6.119 0.061 6.058 -5.72 0.057 5.663 9 H 1 0.9833 0.1435 0.112 -0.1398 0.2016 0.9694 -0.1165 0.9689 -0.2183 -0.3946 0.0297 0.3649 -52.956 3.988 48.967 -18.896 1.423 17.473 -17.664 1.33 16.334 10 C 13 0.423 0.9059 -0.0192 0.7659 -0.3461 0.5418 -0.4842 0.2439 0.8403 -0.3156 -0.2596 0.5752 -42.347 -34.841 77.188 -15.111 -12.432 27.543 -14.126 -11.622 25.747 11 C 13 -0.5911 0.7953 -0.1344 0.7779 0.5181 -0.3556 0.2132 0.3147 0.9249 -0.3017 -0.2404 0.5422 -40.491 -32.261 72.752 -14.448 -11.512 25.96 -13.506 -10.761 24.267 12 C 13 0.9009 0.2003 0.385 -0.1113 0.9641 -0.2411 -0.4195 0.1743 0.8909 -0.0232 0.0094 0.0138 -3.117 1.263 1.854 -1.112 0.451 0.662 -1.04 0.421 0.618 13 C 13 0.6949 0.7086 0.1222 -0.5232 0.3816 0.762 0.4933 -0.5935 0.6359 -0.0385 0.0052 0.0334 -20.558 2.76 17.798 -7.336 0.985 6.351 -6.857 0.921 5.937 14 H 1 0.9806 -0.091 -0.1737 0.0271 0.9403 -0.3392 0.1942 0.3279 0.9245 -0.0288 0.0077 0.0211 -3.863 1.031 2.832 -1.378 0.368 1.011 -1.289 0.344 0.945 15 C 13 0.8599 -0.5083 0.0472 0.1943 0.4113 0.8906 0.4721 0.7566 -0.4524 -0.0359 0.0048 0.0311 -19.143 2.554 16.589 -6.831 0.911 5.919 -6.385 0.852 5.534 16 H 1 0.4973 0.3808 0.7796 0.4692 0.6377 -0.6108 0.7297 -0.6696 -0.1385 -0.0156 -0.0108 0.0264 -2.091 -1.45 3.542 -0.746 -0.517 1.264 -0.698 -0.484 1.181 17 C 13 -0.6447 -0.1742 0.7443 -0.0739 0.9833 0.1661 0.7609 -0.0521 0.6468 -0.0044 4.0E-4 0.004 -2.356 0.227 2.13 -0.841 0.081 0.76 -0.786 0.076 0.71 18 H 1 0.2289 -0.6804 0.6962 -0.4711 0.5484 0.6909 0.8518 0.4862 0.195 -0.0043 -7.0E-4 0.005 -2.281 -0.388 2.669 -0.814 -0.138 0.952 -0.761 -0.129 0.89 19 H 1 0.4296 0.2346 0.872 0.1027 0.9467 -0.3053 0.8972 -0.2207 -0.3826 -0.0039 -6.0E-4 0.0045 -2.091 -0.322 2.413 -0.746 -0.115 0.861 -0.697 -0.108 0.805 20 H 1 -0.1882 0.4437 0.8762 0.3261 0.8698 -0.3704 0.9264 -0.2161 0.3084 -0.0033 -2.0E-4 0.0036 -1.784 -0.127 1.911 -0.636 -0.045 0.682 -0.595 -0.042 0.637 21 H 1 0.6724 0.6858 0.2785 -0.4601 0.6819 -0.5686 -0.5799 0.2542 0.774 -0.0031 -0.0014 0.0045 -1.678 -0.725 2.403 -0.599 -0.259 0.857 -0.56 -0.242 0.802 22 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 C C C H H H H H H C C C C H C H C H H H H H H 13 13 13 1 1 1 1 1 1 13 13 13 13 1 13 1 13 1 1 1 1 1 1 -0.09093 -0.00392 -0.07335 -0.01129 -0.00115 -0.00056 -0.00896 0.00477 0.00463 -0.25447 0.04486 0.03188 -0.02860 -0.01035 -0.03125 -0.01021 0.02642 0.00774 -0.00041 0.00787 0.00974 -0.00016 0.00211 -51.11350 -2.20243 -41.23180 -25.23574 -2.56317 -1.24539 -20.02586 10.66452 10.34087 -143.03677 25.21722 17.91769 -16.07419 -23.13272 -17.56441 -22.80913 14.85220 17.30125 -0.92434 17.59145 21.76713 -0.35742 4.71661 -18.23857 -0.78588 -14.71253 -9.00474 -0.91460 -0.44439 -7.14573 3.80537 3.68988 -51.03908 8.99813 6.39348 -5.73567 -8.25433 -6.26742 -8.13886 5.29963 6.17352 -0.32983 6.27707 7.76705 -0.12753 1.68300 -17.04963 -0.73465 -13.75345 -8.41774 -0.85498 -0.41542 -6.67991 3.55730 3.44934 -47.71193 8.41156 5.97670 -5.36177 -7.71625 -5.85886 -7.60831 4.95416 5.77108 -0.30833 5.86788 7.26073 -0.11922 1.57329 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 0.162834 -0.008546 -0.123050 -0.003667 0.005151 0.002602 -0.001620 0.008535 0.003031 -0.376025 -0.073941 -0.226289 -0.016303 -0.009073 -0.026878 -0.019420 0.007821 0.000478 0.003244 0.002911 0.002930 -0.000195 0.002337 -0.084857 0.000475 0.026139 0.002376 -0.006976 0.003589 0.001289 0.010052 -0.015220 0.335649 -0.255885 -0.201684 0.008234 -0.006846 0.008823 0.009339 0.005177 0.000288 -0.001015 -0.000537 -0.000671 -0.001820 -0.000949 -0.077977 0.008072 0.096910 0.001291 0.001826 -0.006191 0.000330 -0.018587 0.012189 0.040377 0.329826 0.427973 0.008069 0.015918 0.018055 0.010081 -0.012998 -0.000765 -0.002229 -0.002374 -0.002259 0.002015 -0.001388 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 0.039193 0.035026 0.289035 0.003406 -0.003200 0.001450 0.001698 0.022160 -0.009857 -0.097691 -0.120021 0.081331 -0.006211 -0.029772 0.004108 0.027169 -0.019081 -0.000685 0.002925 -0.001349 -0.000505 -0.001688 0.000780 0.057848 0.027949 0.238135 0.001639 0.000655 -0.003790 0.001979 -0.008487 0.023316 -0.038213 -0.339199 0.149411 -0.012966 0.005130 0.008624 -0.007268 -0.005611 0.004079 0.000386 -0.003001 0.001603 -0.002966 0.000865 -0.002173 -0.027101 -0.183729 -0.005736 -0.001497 -0.002215 -0.005251 0.014688 0.013684 -0.077726 0.172074 0.234366 -0.001832 -0.014423 0.003493 -0.008030 0.002031 0.000508 0.002224 -0.000245 -0.001461 0.000812 0.000519 -0.2513 0.6849 0.6839 0.0507 0.715 -0.6973 0.9666 0.1405 0.2144 -0.1014 -0.08 0.1814 -13.608 -10.729 24.338 -4.856 -3.829 8.684 -4.539 -3.579 8.118 1 C 13 0.648 -0.5833 -0.4897 0.6755 0.1433 0.7233 0.3517 0.7995 -0.4869 -0.0612 0.0288 0.0324 -8.211 3.866 4.346 -2.93 1.379 1.551 -2.739 1.289 1.45 2 C 13 0.7059 -0.5464 -0.4507 0.1284 -0.5271 0.8401 0.6966 0.6509 0.3019 -0.4988 0.2486 0.2502 -66.936 33.356 33.58 -23.885 11.902 11.982 -22.328 11.127 11.201 3 C 13 0.6992 -0.528 -0.482 0.7022 0.3801 0.6021 0.1347 0.7594 -0.6365 -0.0074 -4.0E-4 0.0078 -3.932 -0.223 4.155 -1.403 -0.08 1.483 -1.312 -0.074 1.386 4 H 1 0.2291 0.9644 0.1325 -0.2547 -0.072 0.9643 0.9395 -0.2546 0.2291 -0.0079 0.0018 0.0062 -4.237 0.941 3.296 -1.512 0.336 1.176 -1.413 0.314 1.099 5 H 1 0.3209 0.141 0.9366 -0.6874 0.715 0.1278 0.6516 0.6848 -0.3264 -0.0078 0.0018 0.006 -4.174 0.96 3.215 -1.489 0.342 1.147 -1.392 0.32 1.072 6 H 1 -0.5105 0.5772 0.6374 0.8598 0.3524 0.3695 -0.0114 0.7366 -0.6762 -0.006 -1.0E-4 0.0061 -3.206 -0.039 3.246 -1.144 -0.014 1.158 -1.07 -0.013 1.083 7 H 1 0.4202 -0.4839 0.7676 -0.6191 0.4656 0.6324 0.6635 0.741 0.1039 -0.0325 5.0E-4 0.032 -17.335 0.286 17.049 -6.186 0.102 6.084 -5.782 0.095 5.687 8 H 1 0.5206 0.6994 -0.4897 -0.6029 0.7073 0.3691 0.6045 0.1031 0.7899 -0.0321 3.0E-4 0.0318 -17.149 0.172 16.976 -6.119 0.061 6.058 -5.72 0.057 5.663 9 H 1 0.9833 0.1435 0.112 -0.1398 0.2016 0.9694 -0.1165 0.9689 -0.2183 -0.3946 0.0297 0.3649 -52.956 3.988 48.967 -18.896 1.423 17.473 -17.664 1.33 16.334 10 C 13 0.423 0.9059 -0.0192 0.7659 -0.3461 0.5418 -0.4842 0.2439 0.8403 -0.3156 -0.2596 0.5752 -42.347 -34.841 77.188 -15.111 -12.432 27.543 -14.126 -11.622 25.747 11 C 13 -0.5911 0.7953 -0.1344 0.7779 0.5181 -0.3556 0.2132 0.3147 0.9249 -0.3017 -0.2404 0.5422 -40.491 -32.261 72.752 -14.448 -11.512 25.96 -13.506 -10.761 24.267 12 C 13 0.9009 0.2003 0.385 -0.1113 0.9641 -0.2411 -0.4195 0.1743 0.8909 -0.0232 0.0094 0.0138 -3.117 1.263 1.854 -1.112 0.451 0.662 -1.04 0.421 0.618 13 C 13 0.6949 0.7086 0.1222 -0.5232 0.3816 0.762 0.4933 -0.5935 0.6359 -0.0385 0.0052 0.0334 -20.558 2.76 17.798 -7.336 0.985 6.351 -6.857 0.921 5.937 14 H 1 0.9806 -0.091 -0.1737 0.0271 0.9403 -0.3392 0.1942 0.3279 0.9245 -0.0288 0.0077 0.0211 -3.863 1.031 2.832 -1.378 0.368 1.011 -1.289 0.344 0.945 15 C 13 0.8599 -0.5083 0.0472 0.1943 0.4113 0.8906 0.4721 0.7566 -0.4524 -0.0359 0.0048 0.0311 -19.143 2.554 16.589 -6.831 0.911 5.919 -6.385 0.852 5.534 16 H 1 0.4973 0.3808 0.7796 0.4692 0.6377 -0.6108 0.7297 -0.6696 -0.1385 -0.0156 -0.0108 0.0264 -2.091 -1.45 3.542 -0.746 -0.517 1.264 -0.698 -0.484 1.181 17 C 13 -0.6447 -0.1742 0.7443 -0.0739 0.9833 0.1661 0.7609 -0.0521 0.6468 -0.0044 4.0E-4 0.004 -2.356 0.227 2.13 -0.841 0.081 0.76 -0.786 0.076 0.71 18 H 1 0.2289 -0.6804 0.6962 -0.4711 0.5484 0.6909 0.8518 0.4862 0.195 -0.0043 -7.0E-4 0.005 -2.281 -0.388 2.669 -0.814 -0.138 0.952 -0.761 -0.129 0.89 19 H 1 0.4296 0.2346 0.872 0.1027 0.9467 -0.3053 0.8972 -0.2207 -0.3826 -0.0039 -6.0E-4 0.0045 -2.091 -0.322 2.413 -0.746 -0.115 0.861 -0.697 -0.108 0.805 20 H 1 -0.1882 0.4437 0.8762 0.3261 0.8698 -0.3704 0.9264 -0.2161 0.3084 -0.0033 -2.0E-4 0.0036 -1.784 -0.127 1.911 -0.636 -0.045 0.682 -0.595 -0.042 0.637 21 H 1 0.6724 0.6858 0.2785 -0.4601 0.6819 -0.5686 -0.5799 0.2542 0.774 -0.0031 -0.0014 0.0045 -1.678 -0.725 2.403 -0.599 -0.259 0.857 -0.56 -0.242 0.802 22 H 1 PT14456.400S Sat Jun 20 05:37:38 2026 -10.31012 -10.29408 -10.28982 -10.28157 -10.27910 -10.27840 -10.27728 -10.27523 -10.27400 -0.93533 -0.92383 -0.83080 -0.82577 -0.71759 -0.70073 -0.68399 -0.67539 -0.58536 -0.58169 -0.55460 -0.53414 -0.51749 -0.49039 -0.48682 -0.47345 -0.46068 -0.44373 -0.43978 -0.43186 -0.41670 -0.39766 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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)|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)|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) GINC-MOLSCI-D140-105 FOO 20-Jun-2026 0 Title Card Required 0 1 Version=ES64L-G16RevC.02 State=1-A HF=-351.204586 S2=0.623834 S2-1=0. S2A=0.162373 RMSD=7.851e-09 Dipole=0.101973,0.0201788,0.0113148 Quadrupole=0.5975736,0.2016045,-0.7991782,0.2425136,-0.4207204,1.5800541 PG=C01 [X(C9H14)] 0 1.936038 0.452623 -0.350986 0 2.610559 -0.542822 0.538878 0 3.710267 0.119169 -0.166898 0 1.811936 0.23458 -1.4136 0 2.390223 -1.587727 0.291792 0 2.49565 -0.345472 1.610008 0 1.888029 1.497925 -0.046178 0 4.158155 -0.346178 -1.046588 0 4.274342 0.918477 0.317342 0 -0.040921 0.172069 -0.073792 0 -0.504572 -1.101427 -0.222372 0 -0.787968 1.263806 0.232624 0 -1.904849 -1.328627 0.289836 0 0.002892 -1.85094 -0.838673 0 -2.290769 1.198091 0.059683 0 -0.357561 2.159682 0.693519 0 -2.796099 -0.211198 -0.297076 0 -1.937217 -1.284751 1.393583 0 -2.288195 -2.317537 -0.003118 0 -2.650034 1.928369 -0.686881 0 -2.733033 1.522258 1.020034 0 -2.807541 -0.330642 -1.392942 0 -3.837768 -0.328146 0.04232