Gaussian 16 20-Jun-2026 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 22 22 31 31 444 (5D, 7F) def2TZVPP 60 C1[X(C8H14)] UwB97XD def2TZVPP Stability #p uwb97xd/def2TZVPP stable=opt guess=(mix,always) Int=UltraFine 96.0856 0 1 AuxInfo=1/0/N:1;4;9;10;11;12;14;16;2;3;5;6;7;8;13;15;17;18;19;20;21;22/rA:22nC0H0H0C0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.963,0,.1097;-2.0759,-.9386,.6638;-2.0491,0,-.9862;-3.939,0,-.0223;-4.1938,.916,-.5649;-4.1938,-.916,-.5649;-4.2774,0,1.0188;-2.0759,.9386,.6638;-.2659,0,.0319;.3553,-1.2272,-.0449;.3553,1.2272,-.0449;1.8525,-1.2726,-.1895;-.2185,-2.1573,-.0168;1.8525,1.2726,-.1895;-.2185,2.1573,-.0168;2.5078,0,.3618;2.1267,-1.3924,-1.2576;2.2624,-2.1595,.3221;2.2624,2.1595,.3221;2.1267,1.3924,-1.2576;2.4056,0,1.4601;3.5863,0,.1397; /opt/g16/c02-avx2/g16/g16 /opt/g16/c02-avx2/g16/l1.exe "/fast/scratch/foo/job_796_A-TS-ethane-allene-fo_tight_redo_stableSP/Gau-116970.inp" -scrdir="/fast/scratch/foo/job_796_A-TS-ethane-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 12 1 1 12 1 1 1 1 12 12 12 12 1 12 1 12 1 1 1 1 1 1 12.0000000 1.0078250 1.0078250 12.0000000 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 1 1 0 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 (Enter /opt/g16/c02-avx2/g16/l101.exe) 0.10000e-02 0.10000e-05 F 498 A 444 A 646 498 362.9066863808 22 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 -0.0126586443 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;4;9;10;11;12;14;16;2;3;5;6;7;8;13;15;17;18;19;20;21;22/rA:22nC0H0H0C0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.963,0,.1097;-2.0759,-.9386,.6638;-2.0491,0,-.9862;-3.939,0,-.0223;-4.1938,.916,-.5649;-4.1938,-.916,-.5649;-4.2773,0,1.0188;-2.0759,.9386,.6638;-.2659,0,.0319;.3553,-1.2272,-.0449;.3553,1.2272,-.0449;1.8525,-1.2726,-.1895;-.2185,-2.1573,-.0168;1.8525,1.2726,-.1895;-.2185,2.1573,-.0168;2.5077,0,.3618;2.1267,-1.3924,-1.2576;2.2624,-2.1595,.3221;2.2624,2.1595,.3221;2.1267,1.3924,-1.2576;2.4056,0,1.4601;3.5863,0,.1397; 0.000000 1.095826 0.000000 1.099280 1.898494 0.000000 1.980456 2.196104 2.121546 0.000000 2.504176 3.071629 2.369914 1.094720 0.000000 2.504176 2.448612 2.369914 1.094721 1.832018 0.000000 2.486534 2.419367 2.997528 1.094682 1.831418 1.831419 0.000000 1.095825 1.877275 1.898494 2.196103 2.448612 3.071629 2.419367 0.000000 1.698857 2.134604 2.053391 3.673530 4.077254 4.077254 4.131071 2.134605 0.000000 2.627613 2.548804 2.858918 4.466306 5.055551 4.589348 4.909073 3.332260 1.377606 0.000000 2.627612 3.332259 2.858920 4.466307 4.589350 5.055552 4.909072 2.548803 1.377607 2.454385 0.000000 4.033191 4.033851 4.180516 5.932030 6.441190 6.068459 6.376064 4.588015 2.481122 1.504818 2.917400 0.000000 2.777256 2.323452 2.990790 4.300737 5.054603 4.200546 4.711771 3.673978 2.158369 1.093225 3.432903 2.258649 0.000000 4.033191 4.588014 4.180518 5.932031 6.068461 6.441191 6.376064 4.033852 2.481123 2.917400 1.504819 2.545136 4.010329 0.000000 2.777256 3.673977 2.990794 4.300739 4.200551 5.054606 4.711771 2.323452 2.158369 3.432902 1.093223 4.010327 4.314596 2.258649 0.000000 4.477817 4.688521 4.752064 6.458199 6.827087 6.827086 6.816822 4.688522 2.793190 2.510841 2.510842 1.533849 3.497092 1.533849 3.497090 0.000000 4.531383 4.643219 4.410159 6.344873 6.764427 6.376174 6.937744 5.175654 3.053855 2.153080 3.386862 1.109303 2.761226 2.884157 4.431686 2.169498 0.000000 4.749947 4.519737 4.996380 6.575653 7.206110 6.634418 6.922190 5.341911 3.337624 2.154217 3.903995 1.102860 2.503890 3.494106 4.990416 2.173767 1.761328 0.000000 4.749947 5.341910 4.996383 6.575655 6.634422 7.206112 6.922190 4.519739 3.337625 3.903994 2.154218 3.494105 4.990417 1.102860 2.503890 2.173766 3.889737 4.319013 0.000000 4.531383 5.175654 4.410161 6.344873 6.376176 6.764429 6.937744 4.643219 3.053856 3.386861 2.153080 2.884156 4.431687 1.109303 2.761226 2.169497 2.784843 3.889736 1.761328 0.000000 4.572524 4.647485 5.082216 6.515489 6.963633 6.963631 6.697486 4.647487 3.029299 2.823935 2.823935 2.155570 3.704199 2.155569 3.704197 1.103052 3.066419 2.445240 2.445239 3.066419 0.000000 5.549338 5.763362 5.746772 7.527055 7.865491 7.865490 7.912621 5.763364 3.853689 3.461101 3.461102 2.175737 4.376615 2.175738 4.376614 1.101179 2.453961 2.539587 2.539587 2.453961 1.771327 0.000000 C8H14 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 96.0856 AuxInfo=1/0/N:1;4;9;10;11;12;14;16;2;3;5;6;7;8;13;15;17;18;19;20;21;22/rA:22nC0H0H0C0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.963,0,-.1097;-2.0759,.9386,-.6638;-2.0491,0,.9862;-3.939,0,.0223;-4.1938,-.916,.5649;-4.1938,.916,.5649;-4.2773,0,-1.0188;-2.0759,-.9386,-.6638;-.2659,0,-.0319;.3553,1.2272,.0449;.3553,-1.2272,.0449;1.8525,1.2726,.1895;-.2185,2.1573,.0168;1.8525,-1.2726,.1895;-.2185,-2.1573,.0168;2.5077,0,-.3618;2.1267,1.3924,1.2576;2.2624,2.1595,-.3221;2.2624,-2.1595,-.3221;2.1267,-1.3924,1.2576;2.4056,0,-1.4601;3.5863,0,-.1397; 4.4750391 0.9892905 0.8419485 -10.31305 -10.31222 -10.29421 -10.27418 -10.27414 -10.26986 -10.26268 -10.26165 -0.92773 -0.86314 -0.82094 -0.81150 -0.74658 -0.69261 -0.67249 -0.57583 -0.55296 -0.54480 -0.54079 -0.51112 -0.49590 -0.48573 -0.47798 -0.47508 -0.44992 -0.44878 -0.41449 -0.39033 -0.37942 -0.34150 -0.19261 -0.04243 0.09969 0.11854 0.14021 0.15331 0.15492 0.16162 0.16638 0.17401 0.17572 0.18555 0.18808 0.21167 0.21391 0.21736 0.22714 0.24182 0.25081 0.26773 0.27780 0.28499 0.30399 0.30539 0.30695 0.31240 0.31949 0.33310 0.34868 0.35558 0.37323 0.38938 0.39208 0.40172 0.40852 0.41011 0.43845 0.44661 0.46072 0.46180 0.47724 0.49151 0.49636 0.49920 0.50459 0.50505 0.51284 0.52061 0.52202 0.52935 0.53135 0.53727 0.53856 0.54790 0.55905 0.57232 0.57526 0.57929 0.58585 0.60137 0.62628 0.64245 0.65879 0.68118 0.68533 0.70754 0.72087 0.73069 0.75608 0.78063 0.78166 0.79383 0.82077 0.82912 0.84646 0.87389 0.87622 0.88986 0.89387 0.89866 0.91975 0.92222 0.95374 0.96339 0.97205 0.97460 0.99974 1.00350 1.01154 1.02395 1.04415 1.05922 1.09072 1.09113 1.09486 1.10097 1.10761 1.12306 1.12883 1.13955 1.16746 1.18873 1.19806 1.21224 1.21416 1.21483 1.21749 1.23520 1.25927 1.26783 1.28429 1.28572 1.31197 1.31257 1.32134 1.34978 1.35926 1.37078 1.38646 1.39142 1.42312 1.43103 1.43128 1.43476 1.44736 1.46118 1.47332 1.47706 1.48744 1.49664 1.49883 1.51429 1.51631 1.51819 1.52979 1.53494 1.53811 1.54153 1.56486 1.56723 1.58517 1.59377 1.59637 1.60882 1.63795 1.64398 1.65154 1.66743 1.70451 1.70607 1.73028 1.74619 1.76462 1.78304 1.81035 1.82481 1.83468 1.88768 1.90420 1.91340 1.93906 1.95092 1.98882 2.01696 2.07436 2.13328 2.15378 2.17666 2.22978 2.27454 2.28152 2.33927 2.34531 2.35504 2.39637 2.40000 2.43463 2.47321 2.48555 2.50224 2.50868 2.57279 2.58456 2.59125 2.61508 2.62597 2.63581 2.64476 2.65577 2.69395 2.71646 2.74069 2.75776 2.76902 2.78158 2.78476 2.79263 2.80441 2.82707 2.83472 2.87496 2.88102 2.88306 2.88602 2.92428 2.92674 2.95755 2.96529 2.97830 2.99081 2.99266 3.00131 3.02097 3.02473 3.02961 3.03870 3.05445 3.07792 3.09197 3.12066 3.13007 3.13131 3.14878 3.15117 3.16921 3.18834 3.19694 3.20224 3.21370 3.21647 3.22448 3.22741 3.24862 3.26927 3.27546 3.29868 3.30042 3.30946 3.31057 3.31225 3.33690 3.34409 3.35012 3.36560 3.39709 3.40206 3.42140 3.43049 3.43801 3.46887 3.47177 3.50003 3.50075 3.51767 3.52234 3.53956 3.56367 3.56877 3.58322 3.58435 3.60552 3.61051 3.61981 3.64451 3.65819 3.67690 3.69689 3.70590 3.70720 3.71883 3.73932 3.75321 3.75908 3.76059 3.76405 3.79067 3.84115 3.85003 3.86088 3.86137 3.86468 3.88407 3.88452 3.91528 3.92333 3.92583 3.93610 3.93882 3.97629 3.97917 3.98152 3.99739 4.00394 4.00705 4.02380 4.02855 4.04118 4.05128 4.05535 4.06964 4.07906 4.09406 4.10289 4.10575 4.11464 4.11501 4.14333 4.14561 4.16022 4.17646 4.17798 4.21033 4.21294 4.22106 4.23240 4.23786 4.25182 4.28015 4.28153 4.31004 4.31785 4.35152 4.36119 4.37196 4.39289 4.40691 4.41616 4.44518 4.45392 4.46428 4.47436 4.49313 4.50940 4.51174 4.53939 4.55144 4.55802 4.60149 4.63234 4.63695 4.65960 4.66832 4.70508 4.71762 4.72750 4.74176 4.76334 4.78205 4.81113 4.83788 4.84475 4.85432 4.87465 4.88310 4.90126 4.94756 4.97847 4.98962 4.99438 5.01742 5.02600 5.02605 5.04398 5.05950 5.10526 5.11211 5.16398 5.17407 5.17971 5.18845 5.22192 5.23527 5.26787 5.30324 5.31533 5.33332 5.35156 5.36747 5.37728 5.38414 5.42522 5.43431 5.46284 5.46350 5.49331 5.49984 5.54860 5.57119 5.58692 5.59769 5.60282 5.61355 5.62689 5.63386 5.64363 5.64546 5.69847 5.72720 5.75949 5.80287 5.81739 5.83017 5.89878 5.92339 6.04582 6.12977 22.77974 23.23239 23.39668 23.46392 23.48156 23.50834 23.59627 24.17435 -10.31305 -10.31222 -10.29421 -10.27418 -10.27414 -10.26986 -10.26268 -10.26165 -0.92773 -0.86314 -0.82094 -0.81150 -0.74658 -0.69261 -0.67249 -0.57583 -0.55296 -0.54480 -0.54079 -0.51112 -0.49590 -0.48573 -0.47798 -0.47508 -0.44992 -0.44878 -0.41449 -0.39033 -0.37942 -0.34150 -0.19261 -0.04243 0.09969 0.11854 0.14021 0.15331 0.15492 0.16162 0.16638 0.17401 0.17572 0.18555 0.18808 0.21167 0.21391 0.21736 0.22714 0.24182 0.25081 0.26773 0.27780 0.28499 0.30399 0.30539 0.30695 0.31240 0.31949 0.33310 0.34868 0.35558 0.37323 0.38938 0.39208 0.40172 0.40852 0.41011 0.43845 0.44661 0.46072 0.46180 0.47724 0.49151 0.49636 0.49920 0.50459 0.50505 0.51284 0.52061 0.52202 0.52935 0.53135 0.53727 0.53856 0.54790 0.55905 0.57232 0.57526 0.57929 0.58585 0.60137 0.62628 0.64245 0.65879 0.68118 0.68533 0.70754 0.72087 0.73069 0.75608 0.78063 0.78166 0.79383 0.82077 0.82912 0.84646 0.87389 0.87622 0.88986 0.89387 0.89866 0.91975 0.92222 0.95374 0.96339 0.97205 0.97460 0.99974 1.00350 1.01154 1.02395 1.04415 1.05922 1.09072 1.09113 1.09486 1.10097 1.10761 1.12306 1.12883 1.13955 1.16746 1.18873 1.19806 1.21224 1.21416 1.21483 1.21749 1.23520 1.25927 1.26783 1.28429 1.28572 1.31197 1.31257 1.32134 1.34978 1.35926 1.37078 1.38646 1.39142 1.42312 1.43103 1.43128 1.43476 1.44736 1.46118 1.47332 1.47706 1.48744 1.49664 1.49883 1.51429 1.51631 1.51818 1.52979 1.53494 1.53811 1.54153 1.56486 1.56723 1.58517 1.59377 1.59637 1.60882 1.63795 1.64398 1.65154 1.66743 1.70451 1.70607 1.73028 1.74619 1.76462 1.78304 1.81035 1.82481 1.83468 1.88768 1.90420 1.91340 1.93906 1.95092 1.98882 2.01696 2.07436 2.13328 2.15378 2.17666 2.22978 2.27454 2.28152 2.33927 2.34531 2.35504 2.39637 2.40000 2.43463 2.47321 2.48555 2.50224 2.50868 2.57279 2.58456 2.59125 2.61508 2.62597 2.63581 2.64476 2.65577 2.69395 2.71646 2.74069 2.75776 2.76902 2.78158 2.78476 2.79263 2.80441 2.82707 2.83472 2.87496 2.88102 2.88306 2.88602 2.92428 2.92674 2.95755 2.96529 2.97830 2.99081 2.99266 3.00131 3.02097 3.02473 3.02961 3.03870 3.05445 3.07792 3.09197 3.12066 3.13007 3.13131 3.14878 3.15117 3.16921 3.18834 3.19694 3.20224 3.21370 3.21647 3.22448 3.22741 3.24862 3.26927 3.27546 3.29868 3.30042 3.30946 3.31057 3.31225 3.33690 3.34409 3.35012 3.36560 3.39709 3.40206 3.42140 3.43049 3.43801 3.46887 3.47177 3.50003 3.50075 3.51767 3.52234 3.53956 3.56367 3.56877 3.58322 3.58435 3.60552 3.61051 3.61981 3.64451 3.65819 3.67690 3.69689 3.70590 3.70720 3.71883 3.73932 3.75321 3.75908 3.76059 3.76405 3.79067 3.84115 3.85003 3.86088 3.86137 3.86468 3.88407 3.88452 3.91528 3.92333 3.92583 3.93610 3.93882 3.97629 3.97917 3.98152 3.99739 4.00394 4.00705 4.02380 4.02855 4.04118 4.05128 4.05535 4.06964 4.07906 4.09406 4.10289 4.10575 4.11464 4.11501 4.14333 4.14561 4.16022 4.17646 4.17798 4.21033 4.21294 4.22106 4.23240 4.23786 4.25182 4.28015 4.28153 4.31004 4.31785 4.35152 4.36119 4.37196 4.39289 4.40691 4.41616 4.44518 4.45392 4.46428 4.47436 4.49313 4.50940 4.51174 4.53939 4.55144 4.55802 4.60149 4.63234 4.63695 4.65960 4.66832 4.70508 4.71762 4.72750 4.74176 4.76334 4.78205 4.81113 4.83788 4.84475 4.85432 4.87465 4.88310 4.90126 4.94756 4.97847 4.98962 4.99438 5.01742 5.02600 5.02605 5.04398 5.05950 5.10526 5.11211 5.16398 5.17407 5.17971 5.18845 5.22192 5.23527 5.26787 5.30324 5.31533 5.33332 5.35156 5.36747 5.37728 5.38414 5.42522 5.43431 5.46284 5.46350 5.49331 5.49984 5.54860 5.57119 5.58692 5.59769 5.60282 5.61355 5.62689 5.63386 5.64363 5.64546 5.69847 5.72720 5.75949 5.80287 5.81739 5.83017 5.89878 5.92339 6.04582 6.12977 22.77974 23.23239 23.39668 23.46392 23.48156 23.50834 23.59627 24.17435 1-A. -1.7395 0.0000 0.1217 1.7437 -46.6746 -51.5963 -53.5615 0.0000 0.3703 0.0000 3.9362 -0.9855 -2.9507 0.0000 0.3703 0.0000 -6.3990 -0.0000 0.5699 -2.6863 -0.0000 -0.0503 -2.5111 0.0000 -0.9161 0.0000 -1583.9057 -364.3114 -107.0406 0.0001 5.9790 0.0000 0.0000 3.1097 -0.0000 -313.6146 -268.2889 -84.6082 0.0000 -3.5653 0.0000 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= 496 496 496 496 496 MxSgAt= 22 MxSgA2= 22. 1 open 1 0 1 -312.957697164719 -313.003006309719 -0.045309144999 -313.028729834395 -0.025723524676 -313.045877909253 -0.017148074858 -313.050877406455 -0.004999497202 -313.051156248515 -0.000278842060 -313.051236724069 -0.000080475554 -313.051273271472 -0.000036547403 -313.051280736654 -0.000007465182 -313.051233666553 0.000047070100 -313.051234856808 -0.000001190254 -313.051234759187 0.000000097621 -313.051235023452 -0.000000264264 -313.051235051930 -0.000000028478 -313.051235086209 -0.000000034279 -313.051235097678 -0.000000011469 -313.051235101354 -0.000000003675 -313.051235099480 0.000000001874 -313.051235095989 0.000000003492 -313.051235096004 -0.000000000015 -313.051235096033 -0.000000000029 -313.051235096040 -0.000000000007 -313.051235096041 -0.000000000001 -313.051235096 23 0.9189 3.110803210770e+02 -1.450569364694e+03 4.635437807841e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 64424509440 LenX= 64423976602 LenY= 64423728100 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. 0.9189 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C H H C H H H H C C C C H C H C H H H H H H 13 1 1 13 1 1 1 1 13 13 13 13 1 13 1 13 1 1 1 1 1 1 0.00000 0.00177 -0.00000 -0.00000 -0.00019 0.00019 0.00000 -0.00177 0.00000 0.00322 -0.00322 -0.00410 -0.00071 0.00410 0.00071 -0.00000 0.00577 -0.00337 0.00337 -0.00577 -0.00000 0.00000 0.00000 3.96553 -0.00007 -0.00003 -0.42541 0.42541 0.00000 -3.96548 0.00002 1.80973 -1.80971 -2.30369 -1.58666 2.30369 1.58666 -0.00000 12.90588 -7.53399 7.53399 -12.90586 -0.00000 0.00000 0.00000 1.41500 -0.00002 -0.00001 -0.15180 0.15180 0.00000 -1.41498 0.00001 0.64576 -0.64575 -0.82201 -0.56616 0.82201 0.56616 -0.00000 4.60514 -2.68831 2.68832 -4.60513 -0.00000 0.00000 0.00000 1.32276 -0.00002 -0.00001 -0.14190 0.14190 0.00000 -1.32274 0.00001 0.60366 -0.60365 -0.76843 -0.52925 0.76843 0.52925 -0.00000 4.30494 -2.51307 2.51307 -4.30493 -0.00000 0.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0.000000 0.003218 -0.000000 -0.000000 -0.000111 0.000111 -0.000000 -0.003218 0.000000 -0.063605 0.063605 0.003515 -0.002999 -0.003515 0.002999 -0.000000 0.000910 0.001665 -0.001665 -0.000910 -0.000000 0.000000 -0.000000 -0.000371 0.000000 0.000000 0.000059 -0.000059 0.000000 0.000371 0.000000 -0.062410 0.062410 -0.002511 0.001684 0.002511 -0.001684 0.000000 -0.001825 -0.002130 0.002130 0.001825 -0.000000 -0.000000 0.000000 -0.002847 -0.000000 0.000000 0.000052 -0.000052 -0.000000 0.002847 -0.000000 0.126016 -0.126016 -0.001005 0.001315 0.001004 -0.001315 -0.000000 0.000914 0.000465 -0.000465 -0.000914 0.000000 -0.000000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0.010803 0.001682 -0.001681 -0.010366 0.000744 0.000744 -0.000308 0.001682 -0.006338 -0.014141 -0.014141 -0.003933 -0.006476 -0.003933 -0.006476 -0.003561 -0.000478 0.002309 0.002309 -0.000478 -0.001473 -0.001290 -0.000000 -0.001039 -0.000000 0.000000 -0.000592 0.000592 -0.000000 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9.0E-4 -0.533 0.05 0.484 -0.19 0.018 0.173 -0.178 0.017 0.161 5 H 1 0.6827 -0.5788 -0.4459 -0.0132 -0.62 0.7845 0.7305 0.5297 0.431 -9.0E-4 -1.0E-4 0.001 -0.484 -0.05 0.533 -0.173 -0.018 0.19 -0.161 -0.017 0.178 6 H 1 0.6117 0.7071 -0.3548 0.5017 0.0 0.865 -0.6117 0.7071 0.3548 -4.0E-4 -0.0 4.0E-4 -0.19 -0.0 0.19 -0.068 -0.0 0.068 -0.063 -0.0 0.063 7 H 1 0.9357 -0.3431 -0.082 0.2632 0.8339 -0.4852 0.2349 0.4324 0.8706 -0.0039 2.0E-4 0.0037 -2.095 0.104 1.991 -0.747 0.037 0.71 -0.699 0.035 0.664 8 H 1 0.1125 0.7071 -0.6981 0.9873 0.0 0.159 -0.1125 0.7071 0.6981 -0.0399 -0.0 0.0399 -5.348 -0.0 5.348 -1.908 -0.0 1.908 -1.784 -0.0 1.784 9 C 13 0.4556 0.7396 -0.4953 0.8635 -0.5025 0.044 0.2163 0.4478 0.8676 -0.1724 -0.0514 0.2238 -23.134 -6.891 30.025 -8.255 -2.459 10.714 -7.717 -2.299 10.015 10 C 13 0.2163 -0.4478 0.8676 0.8635 0.5025 0.044 -0.4556 0.7396 0.4953 -0.2238 0.0514 0.1724 -30.025 6.891 23.134 -10.714 2.459 8.255 -10.015 2.299 7.717 11 C 13 -0.6534 -0.218 0.725 -0.0407 0.9664 0.2539 0.7559 -0.1364 0.6403 -0.0154 -0.0023 0.0177 -2.071 -0.303 2.374 -0.739 -0.108 0.847 -0.691 -0.101 0.792 12 C 13 0.6736 0.6077 -0.4207 0.6511 -0.2187 0.7268 -0.3496 0.7635 0.543 -0.0097 7.0E-4 0.009 -5.181 0.39 4.791 -1.849 0.139 1.71 -1.728 0.13 1.598 13 H 1 0.7559 0.1364 0.6403 0.0407 0.9664 -0.2539 -0.6534 0.218 0.725 -0.0177 0.0023 0.0154 -2.374 0.303 2.071 -0.847 0.108 0.739 -0.792 0.101 0.691 14 C 13 0.3496 0.7635 -0.543 0.6511 0.2187 0.7268 0.6736 -0.6077 -0.4207 -0.009 -7.0E-4 0.0097 -4.791 -0.39 5.181 -1.71 -0.139 1.849 -1.598 -0.13 1.728 15 H 1 0.4252 0.7071 -0.565 0.799 0.0 0.6013 -0.4252 0.7071 0.565 -0.0059 -0.0 0.0059 -0.795 -0.0 0.795 -0.284 -0.0 0.284 -0.265 -0.0 0.265 16 C 13 0.3157 0.9143 0.2539 0.6295 -0.402 0.6649 0.7099 -0.0501 -0.7025 -0.002 -8.0E-4 0.0029 -1.084 -0.442 1.526 -0.387 -0.158 0.544 -0.361 -0.147 0.509 17 H 1 -0.4322 0.9008 -0.0433 0.2569 0.169 0.9516 0.8644 0.4001 -0.3044 -0.0032 2.0E-4 0.003 -1.722 0.113 1.609 -0.615 0.04 0.574 -0.575 0.038 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-0.04634 -0.04634 0.02625 0.01034 0.02625 0.01034 -0.00301 -0.01624 -0.00492 -0.00492 -0.01624 0.00052 0.00067 25.64504 46.71116 69.12428 190.90819 -19.16076 -19.16082 -17.42702 46.71104 124.07317 -26.04915 -26.04911 14.75456 23.11121 14.75453 23.11112 -1.69144 -36.29995 -11.00304 -11.00301 -36.29982 1.16198 1.50133 9.15079 16.66770 24.66526 68.12079 -6.83704 -6.83706 -6.21840 16.66766 44.27239 -9.29498 -9.29497 5.26479 8.24665 5.26478 8.24662 -0.60355 -12.95273 -3.92616 -3.92615 -12.95268 0.41462 0.53571 8.55426 15.58117 23.05738 63.68012 -6.39134 -6.39136 -5.81303 15.58112 41.38635 -8.68906 -8.68905 4.92159 7.70907 4.92158 7.70904 -0.56420 -12.10836 -3.67022 -3.67021 -12.10832 0.38760 0.50079 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 -0.075685 0.000194 0.003628 0.867967 0.001412 0.001412 0.005667 0.000194 0.197994 0.351871 0.351871 0.011671 0.021769 0.011671 0.021769 0.006056 -0.003582 -0.005278 -0.005278 -0.003583 0.000033 -0.003693 0.029455 0.000021 -0.009410 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-0.000000 -0.001921 -0.000202 0.000202 0.001921 0.000000 -0.000000 0.9995 -0.0 0.0324 0.0 1.0 -0.0 -0.0324 0.0 0.9995 -0.0758 0.0295 0.0464 -10.173 3.953 6.221 -3.63 1.41 2.22 -3.393 1.318 2.075 1 C 13 0.7712 -0.3911 0.5022 -0.0572 0.7432 0.6666 0.634 0.5429 -0.5508 -0.0086 -0.0046 0.0132 -4.563 -2.467 7.03 -1.628 -0.88 2.508 -1.522 -0.823 2.345 2 H 1 -0.0 1.0 0.0 0.7391 0.0 -0.6736 0.6736 0.0 0.7391 -0.0094 -0.0069 0.0163 -5.021 -3.702 8.722 -1.792 -1.321 3.112 -1.675 -1.235 2.909 3 H 1 0.0476 -1.0E-4 0.9989 0.0 1.0 1.0E-4 0.9989 -0.0 -0.0476 -0.4359 -0.4351 0.8709 -58.49 -58.38 116.87 -20.871 -20.831 41.702 -19.51 -19.473 38.984 4 C 13 0.0421 0.503 0.8633 0.9237 -0.349 0.1583 0.3809 0.7907 -0.4793 -0.0545 -0.009 0.0635 -29.066 -4.82 33.885 -10.371 -1.72 12.091 -9.695 -1.608 11.303 5 H 1 0.0421 -0.503 0.8633 0.9237 0.349 0.1583 -0.3809 0.7907 0.4793 -0.0545 -0.009 0.0635 -29.066 -4.82 33.885 -10.371 -1.72 12.091 -9.695 -1.608 11.303 6 H 1 0.0 1.0 -0.0 0.9005 -0.0 -0.4349 0.4349 0.0 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4.17483 4.20594 4.20646 4.22023 4.23879 4.24347 4.24978 4.27483 4.28928 4.30528 4.31333 4.35430 4.36561 4.36595 4.39459 4.40840 4.41407 4.44392 4.45445 4.46004 4.46898 4.49198 4.50541 4.50978 4.53298 4.54517 4.56527 4.59764 4.63269 4.63951 4.67081 4.67229 4.71040 4.72220 4.72330 4.74070 4.75678 4.78132 4.81671 4.84033 4.85308 4.85354 4.87093 4.88103 4.89394 4.94550 4.97292 4.98454 5.00886 5.01077 5.02042 5.03575 5.03881 5.05364 5.09786 5.10908 5.15623 5.17612 5.18886 5.19258 5.23121 5.23958 5.27561 5.30903 5.32594 5.32798 5.36058 5.37456 5.39124 5.40241 5.41811 5.43043 5.45421 5.46639 5.48713 5.52021 5.54074 5.56261 5.58514 5.59953 5.61333 5.62512 5.63584 5.63693 5.65395 5.65759 5.69564 5.72113 5.75137 5.79884 5.80909 5.82159 5.89416 5.93172 6.05557 6.12887 22.78029 23.22351 23.39285 23.45564 23.47296 23.53874 23.59247 24.19375 -10.29334 -10.28266 -10.28266 -10.28185 -10.28184 -10.27930 -10.27639 -10.26402 -0.93749 -0.85454 -0.83839 -0.79422 -0.72170 -0.70771 -0.67787 -0.59096 -0.55635 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1.28304 1.29002 1.30465 1.31398 1.32514 1.35388 1.35943 1.37772 1.38108 1.38698 1.42701 1.42826 1.43073 1.43821 1.45568 1.45637 1.47442 1.48447 1.48755 1.49082 1.50067 1.50881 1.51793 1.52446 1.53277 1.53408 1.53875 1.54588 1.57495 1.58283 1.58524 1.59719 1.60061 1.61628 1.63358 1.63715 1.65978 1.67839 1.69594 1.71043 1.73396 1.73927 1.75315 1.78009 1.78849 1.81885 1.83323 1.88138 1.89536 1.89996 1.94547 1.95621 1.98893 2.00767 2.07466 2.12644 2.15790 2.16990 2.22246 2.26428 2.27561 2.33120 2.33897 2.36499 2.39898 2.41875 2.43540 2.47947 2.48193 2.50911 2.51381 2.56650 2.57983 2.58493 2.60456 2.62148 2.64474 2.65780 2.66932 2.70669 2.71854 2.74043 2.76001 2.76641 2.77280 2.77855 2.78921 2.79625 2.83322 2.83657 2.87422 2.89240 2.89694 2.91427 2.93301 2.93439 2.94915 2.96036 2.96836 2.99100 2.99190 2.99991 3.02225 3.03107 3.03411 3.05127 3.05583 3.07528 3.08515 3.11934 3.12908 3.13675 3.14741 3.14998 3.18178 3.18289 3.19300 3.19851 3.20978 3.22794 3.23128 3.23786 3.25188 3.27032 3.27034 3.29758 3.29877 3.30574 3.30623 3.31719 3.33971 3.34790 3.35967 3.36716 3.39434 3.40574 3.41719 3.42534 3.43655 3.46414 3.48096 3.49317 3.49641 3.52218 3.53060 3.54655 3.55641 3.57819 3.58127 3.58395 3.60260 3.61391 3.62369 3.64417 3.66324 3.67939 3.69801 3.70714 3.70987 3.72477 3.74305 3.75104 3.75414 3.76296 3.77871 3.79160 3.84098 3.84759 3.86093 3.86289 3.87474 3.87890 3.88543 3.91416 3.92026 3.92285 3.93900 3.93908 3.97231 3.99151 3.99281 4.00377 4.01646 4.01972 4.02011 4.03414 4.04794 4.04936 4.06392 4.07003 4.09233 4.09492 4.10426 4.11264 4.11742 4.12123 4.14204 4.14484 4.15832 4.17100 4.17418 4.20375 4.20536 4.22168 4.23851 4.24731 4.24788 4.27371 4.29020 4.30584 4.31373 4.35633 4.36464 4.36878 4.39905 4.41129 4.41627 4.44637 4.45291 4.46215 4.46804 4.49255 4.50239 4.51116 4.53165 4.54214 4.56838 4.59598 4.63325 4.64007 4.67297 4.67406 4.71182 4.72306 4.72395 4.73955 4.75574 4.77950 4.81826 4.83496 4.85233 4.85814 4.86727 4.87990 4.88940 4.94548 4.96814 4.98152 5.00821 5.01550 5.02112 5.03426 5.04629 5.05799 5.09565 5.10794 5.15305 5.17280 5.18867 5.19673 5.23586 5.24030 5.28038 5.30817 5.32639 5.32769 5.36436 5.37805 5.39599 5.41636 5.41645 5.43158 5.45205 5.46725 5.48673 5.53303 5.53980 5.56065 5.58518 5.59908 5.61589 5.62343 5.64219 5.64229 5.65551 5.66167 5.69553 5.72048 5.74884 5.79804 5.80827 5.82026 5.89363 5.93572 6.05793 6.12927 22.78073 23.21191 23.39237 23.45552 23.47342 23.55260 23.59341 24.19419 1-A. 0.5518 -0.0000 0.1274 0.5663 -54.0143 -50.0247 -52.9161 0.0000 0.4397 0.0000 -1.6960 2.2937 -0.5977 0.0000 0.4397 0.0000 30.6933 -0.0000 0.6746 -0.6734 -0.0000 -0.0777 -0.1852 -0.0000 -0.9483 0.0000 -1735.2315 -355.6340 -105.1329 0.0001 6.7809 0.0000 0.0000 3.1728 -0.0000 -318.3188 -274.0288 -81.8540 0.0000 -3.2774 0.0000 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) GINC-MOLSCI-D140-105 FOO 20-Jun-2026 0 Title Card Required 0 1 Version=ES64L-G16RevC.02 State=1-A HF=-313.1035662 S2=1.052322 S2-1=0. S2A=0.412969 RMSD=3.893e-09 Dipole=0.2171029,0.0000003,-0.0501412 Quadrupole=-1.2609006,1.7052841,-0.4443835,-0.0000051,-0.3269388,0.0000015 PG=C01 [X(C8H14)] 0 -1.962966 0.000001 0.109671 0 -2.075922 -0.938636 0.663779 0 -2.049102 -0.000002 -0.986229 0 -3.93902 0. -0.022296 0 -4.193839 0.916007 -0.564892 0 -4.193838 -0.916011 -0.564888 0 -4.277345 0.000002 1.018792 0 -2.075923 0.938639 0.663775 0 -0.26589 0. 0.031891 0 0.355323 -1.227192 -0.04487 0 0.355323 1.227193 -0.04487 0 1.852492 -1.272568 -0.189454 0 -0.218486 -2.157298 -0.016826 0 1.852493 1.272568 -0.189454 0 -0.218484 2.157298 -0.016826 0 2.507746 0. 0.361823 0 2.126662 -1.392422 -1.257639 0 2.262364 -2.159507 0.322058 0 2.262366 2.159506 0.322058 0 2.126663 1.392421 -1.257639 0 2.405584 0. 1.460134 0 3.586291 -0.000001 0.139706