Gaussian 16 19-Jun-2026 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 21 21 30 31 430 (5D, 7F) def2TZVPP 57 C1[X(C8H13)] UwB97XD def2TZVPP Stability #p uwb97xd def2tzvpp pop=nboread Stable=Opt 96.0856 0 2 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.1162,1.347,-.6483;-.3885,0,.0462;-.1161,-1.347,-.6482;1.3745,-1.3449,-.2246;1.2117,0,.4923;1.3744,1.345,-.2246;.0861,0,1.4574;-.7353,2.178,-.273;-.2608,1.2847,-1.7359;-.2607,-1.2848,-1.7359;-.7351,-2.1781,-.2729;1.7032,-2.1753,.4209;2.0683,-1.2829,-1.0742;2.0682,1.2831,-1.0742;1.703,2.1754,.4209;-.082,.9155,2.0333;-.082,-.9156,2.0333;-2.8327,0,-.0243;-3.0096,-.9365,.5067;-3.0096,.9356,.5081;-2.9263,.0007,-1.112; g16 /opt/g16/c02-avx2/g16/l1.exe "/home/foo/scratch/Gau-259140.inp" -scrdir="/home/foo/scratch/" cpu=0-63 mem=512GB #p uwb97xd def2tzvpp pop=nboread Stable=Opt 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=-58,116=2/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1,40=2/1,7 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=1,40=2/1,7 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 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 12 1 1 1 12.0000000 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 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0 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 (Enter /opt/g16/c02-avx2/g16/l101.exe) 0.10000e-02 0.10000e-05 F 483 A 430 A 629 483 385.9387455980 21 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 -0.0145193886 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;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.1162,1.3469,-.6483;-.3885,0,.0462;-.1161,-1.347,-.6482;1.3745,-1.3448,-.2246;1.2117,0,.4923;1.3744,1.345,-.2246;.0861,0,1.4574;-.7353,2.178,-.273;-.2608,1.2847,-1.7359;-.2607,-1.2848,-1.7359;-.7351,-2.1781,-.2729;1.7032,-2.1753,.4209;2.0683,-1.2829,-1.0742;2.0682,1.2831,-1.0742;1.703,2.1754,.4209;-.0821,.9155,2.0333;-.082,-.9156,2.0333;-2.8327,0,-.0243;-3.0096,-.9365,.5067;-3.0096,.9356,.5081;-2.9263,.0007,-1.112; 0.000000 1.539743 0.000000 2.693943 1.539743 0.000000 3.106027 2.233847 1.549614 0.000000 2.208716 1.661227 2.208719 1.532727 0.000000 1.549614 2.233850 3.106047 2.689799 1.532728 0.000000 2.507810 1.488877 2.507804 2.509531 1.482664 2.509524 0.000000 1.102193 2.228460 3.598605 4.106608 3.019959 2.268740 2.900483 0.000000 1.098989 2.200672 2.851302 3.445681 2.963722 2.227408 3.459522 1.778599 0.000000 2.851320 2.200679 1.098990 2.227416 2.963747 3.445737 3.459525 3.789016 2.569541 0.000000 3.598609 2.228457 1.102193 2.268733 3.019942 4.106615 2.900452 4.356122 3.789018 1.778600 0.000000 4.106048 3.040972 2.266955 1.102009 2.231317 3.594018 2.901930 5.037785 4.525582 3.049877 2.535141 0.000000 3.445248 2.989502 2.226466 1.098634 2.198593 2.847644 3.461793 4.525532 3.529198 2.421170 3.050028 1.779041 0.000000 2.226469 2.989524 3.445301 2.847659 2.198598 1.098634 3.461794 3.050024 2.421165 3.529298 4.525574 3.785377 2.566037 0.000000 2.266952 3.040957 4.106055 3.594020 2.231312 1.102009 2.901900 2.535148 3.049882 4.525629 5.037770 4.350715 3.785378 1.779040 0.000000 2.716232 2.209194 3.508664 3.511265 2.210531 2.720966 1.094583 2.709127 3.791448 4.368082 3.913515 3.916651 4.371924 3.796715 2.715393 0.000000 3.508669 2.209194 2.716220 2.720982 2.210533 3.511261 1.094583 3.913542 4.368075 3.791438 2.709081 2.715440 3.796730 4.371931 3.916624 1.831092 0.000000 3.095679 2.445247 3.095756 4.421473 4.077303 4.421415 3.273438 3.033951 3.345928 3.345976 3.034098 5.050239 5.173805 5.173781 5.050132 3.555033 3.555079 0.000000 3.862599 2.821170 3.142396 4.463368 4.323940 4.995883 3.371094 3.934495 4.185593 3.564687 2.706016 4.873649 5.329557 5.762797 5.647988 3.785602 3.301766 1.090974 0.000000 3.142943 2.821165 3.862632 4.995785 4.323782 4.463600 3.370516 2.706636 3.565603 4.185975 3.934291 5.647685 5.762888 5.329971 4.873747 3.301103 3.784741 1.090973 1.872135 0.000000 3.150187 2.789552 3.150944 4.592868 4.438071 4.592353 3.959337 3.200718 3.023693 3.024423 3.201953 5.340128 5.157016 5.156606 5.339391 4.338087 4.338459 1.091678 1.872316 1.872315 0.000000 C8H13(2) 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 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.1162,1.3469,-.6483;-.3885,0,.0462;-.1161,-1.347,-.6482;1.3745,-1.3448,-.2246;1.2117,0,.4923;1.3744,1.345,-.2246;.0861,0,1.4574;-.7353,2.178,-.273;-.2608,1.2847,-1.7359;-.2607,-1.2848,-1.7359;-.7351,-2.1781,-.2729;1.7032,-2.1753,.4209;2.0683,-1.2829,-1.0742;2.0682,1.2831,-1.0742;1.703,2.1754,.4209;-.0821,.9155,2.0333;-.082,-.9156,2.0333;-2.8327,0,-.0243;-3.0096,-.9365,.5067;-3.0096,.9356,.5081;-2.9263,.0007,-1.112; 2.8903730 1.9240052 1.5786569 -10.29661 -10.29454 -10.29393 -10.28813 -10.28813 -10.28771 -10.28770 -10.27655 -1.02243 -0.86168 -0.81894 -0.78117 -0.75478 -0.69815 -0.66749 -0.58355 -0.56582 -0.56114 -0.50983 -0.50125 -0.48702 -0.48537 -0.47947 -0.47045 -0.47043 -0.43387 -0.41147 -0.38355 -0.37432 -0.31393 -0.23801 0.10346 0.11269 0.13022 0.14013 0.14557 0.15465 0.16427 0.17730 0.17861 0.18273 0.19451 0.20744 0.21413 0.21636 0.24245 0.25018 0.26101 0.26788 0.26805 0.27421 0.28042 0.29009 0.29805 0.31687 0.31932 0.33290 0.34629 0.34844 0.35650 0.37730 0.39067 0.39761 0.40152 0.40534 0.41972 0.44651 0.45668 0.47024 0.48904 0.49335 0.50168 0.50274 0.51480 0.52097 0.52361 0.53114 0.53402 0.54607 0.54631 0.55530 0.55605 0.56478 0.57648 0.57747 0.59183 0.60097 0.60972 0.61496 0.62468 0.66222 0.68636 0.70185 0.71485 0.74012 0.74080 0.78677 0.80275 0.81592 0.81846 0.84109 0.84190 0.88487 0.88974 0.91159 0.92912 0.94013 0.94385 0.95949 0.96026 0.96174 0.99137 0.99331 1.00919 1.00931 1.02205 1.02427 1.05006 1.08042 1.08430 1.09807 1.12198 1.12423 1.14449 1.14792 1.16456 1.17260 1.18133 1.18909 1.19931 1.21023 1.21466 1.22112 1.24047 1.24106 1.24488 1.26638 1.28120 1.30426 1.31923 1.33320 1.34890 1.35706 1.37159 1.38325 1.38743 1.40092 1.41509 1.41666 1.43093 1.45136 1.45159 1.46669 1.49402 1.50796 1.51438 1.52071 1.52509 1.52600 1.53035 1.55664 1.56104 1.56318 1.58821 1.59339 1.60209 1.61063 1.61489 1.63982 1.65282 1.66970 1.68242 1.69394 1.72723 1.72770 1.75990 1.76510 1.77713 1.81767 1.83524 1.84661 1.85628 1.89989 1.90288 1.95029 1.95895 1.98675 2.00276 2.07520 2.09191 2.12023 2.19262 2.21645 2.25244 2.25426 2.29406 2.36924 2.42034 2.45213 2.46712 2.49448 2.49638 2.53094 2.56472 2.57857 2.58275 2.61974 2.63180 2.63516 2.63757 2.65405 2.66553 2.67770 2.69838 2.71150 2.72494 2.75845 2.76344 2.77146 2.77402 2.79939 2.83696 2.84912 2.85030 2.86744 2.89137 2.90697 2.91548 2.92054 2.93242 2.95219 2.95492 2.96185 2.98735 2.99300 3.00164 3.00748 3.03968 3.05152 3.06864 3.09054 3.09831 3.10202 3.11315 3.12614 3.16334 3.16977 3.19304 3.20271 3.24538 3.25253 3.25508 3.25626 3.27703 3.28235 3.28601 3.29392 3.31391 3.31645 3.33316 3.33724 3.34474 3.37645 3.39023 3.39252 3.40439 3.42030 3.43335 3.46258 3.47708 3.48477 3.48941 3.50807 3.52398 3.53238 3.54235 3.55982 3.56361 3.57573 3.57794 3.59468 3.59653 3.60291 3.62401 3.63301 3.63694 3.67554 3.67796 3.72706 3.73059 3.74136 3.75608 3.76287 3.76945 3.77203 3.79136 3.80556 3.83503 3.84896 3.85827 3.86876 3.87528 3.90940 3.91791 3.92490 3.93239 3.93775 3.94956 3.96921 3.99288 3.99480 4.01712 4.02394 4.03405 4.03719 4.04010 4.05005 4.07062 4.07451 4.08837 4.10672 4.12104 4.14788 4.15648 4.15975 4.16018 4.17794 4.18660 4.21199 4.22648 4.22742 4.24040 4.24225 4.26579 4.29021 4.29297 4.29951 4.30155 4.34007 4.34742 4.36308 4.37204 4.37405 4.38402 4.42637 4.42762 4.46293 4.47900 4.48315 4.49903 4.50519 4.51255 4.52239 4.58818 4.61036 4.64321 4.64902 4.65672 4.68739 4.69512 4.70111 4.72953 4.73820 4.74402 4.79869 4.80033 4.82471 4.83290 4.86229 4.87728 4.88731 4.94130 4.96343 4.96786 4.96810 5.00814 5.00932 5.04817 5.06649 5.07199 5.07275 5.09238 5.12676 5.14151 5.15100 5.18258 5.19465 5.19740 5.20911 5.23767 5.25240 5.28204 5.28712 5.32008 5.34306 5.34527 5.36857 5.37810 5.39037 5.43078 5.44100 5.44983 5.48045 5.51177 5.53849 5.54160 5.55293 5.58442 5.61124 5.64582 5.67191 5.67733 5.68879 5.70207 5.71516 5.75176 5.78410 5.80369 5.82347 5.93360 5.96624 5.99135 22.90335 23.17604 23.44860 23.45809 23.52309 23.62425 23.68003 23.71249 -10.29781 -10.29382 -10.29098 -10.28810 -10.28809 -10.28755 -10.28754 -10.26575 -1.01907 -0.86094 -0.81808 -0.77283 -0.72268 -0.69771 -0.66546 -0.58281 -0.56286 -0.56063 -0.50874 -0.49555 -0.47981 -0.47763 -0.47599 -0.46924 -0.46671 -0.43313 -0.41094 -0.38214 -0.37258 -0.26866 0.01592 0.10493 0.12076 0.13214 0.14053 0.15350 0.15479 0.16560 0.17762 0.17892 0.18391 0.19753 0.20877 0.21498 0.21697 0.24478 0.25024 0.26132 0.26859 0.27076 0.27497 0.28808 0.29009 0.29871 0.32113 0.33054 0.33358 0.34800 0.35569 0.35671 0.37839 0.39136 0.39758 0.40139 0.40663 0.42072 0.44836 0.45723 0.47115 0.49197 0.49674 0.50185 0.50308 0.51516 0.52155 0.52407 0.53282 0.53964 0.54683 0.54794 0.55648 0.55840 0.56762 0.58075 0.58305 0.59607 0.60325 0.61044 0.61625 0.62540 0.66540 0.68694 0.70288 0.71727 0.74506 0.74509 0.79200 0.80328 0.81683 0.81900 0.84272 0.84658 0.88554 0.89039 0.91276 0.92897 0.94422 0.94487 0.96031 0.96201 0.96332 0.99683 0.99889 1.01070 1.01292 1.02503 1.02538 1.05709 1.08208 1.08528 1.10151 1.12415 1.12516 1.14842 1.15228 1.16598 1.17727 1.18333 1.19083 1.20066 1.21168 1.21458 1.22362 1.24343 1.24435 1.24964 1.26979 1.28188 1.30708 1.32157 1.33494 1.35147 1.35916 1.37607 1.38408 1.39070 1.40346 1.41753 1.41802 1.43394 1.45257 1.45560 1.46803 1.49573 1.50902 1.51641 1.52276 1.52563 1.52798 1.53397 1.55809 1.56399 1.56590 1.58932 1.59558 1.60279 1.61229 1.61979 1.65046 1.65908 1.67251 1.68385 1.69442 1.72932 1.73227 1.76085 1.76540 1.77738 1.81903 1.83852 1.85352 1.86815 1.90119 1.91168 1.95099 1.95949 1.99263 2.00445 2.07570 2.10655 2.12344 2.19545 2.21719 2.25493 2.25494 2.29745 2.37492 2.42066 2.45311 2.46764 2.49593 2.49782 2.53303 2.56721 2.58186 2.58605 2.62137 2.63510 2.63583 2.63805 2.65593 2.66757 2.68142 2.69917 2.71339 2.72687 2.75982 2.76575 2.77759 2.77792 2.80286 2.84452 2.85456 2.85923 2.87521 2.89606 2.90966 2.92428 2.92681 2.93405 2.95798 2.96579 2.96871 2.98864 2.99813 3.00325 3.01687 3.04231 3.05589 3.07320 3.09226 3.10259 3.10912 3.11746 3.14024 3.16910 3.17191 3.19495 3.20317 3.25035 3.25654 3.25728 3.26373 3.28525 3.28771 3.29051 3.30233 3.31464 3.32151 3.34229 3.34410 3.34803 3.38072 3.39121 3.39637 3.40481 3.42444 3.43874 3.46311 3.48287 3.48561 3.49598 3.50899 3.52564 3.53431 3.54702 3.56098 3.56808 3.58081 3.58221 3.59620 3.60768 3.61283 3.62681 3.64063 3.64100 3.68177 3.68665 3.72936 3.73501 3.74180 3.75773 3.76425 3.77104 3.77429 3.79397 3.81181 3.83589 3.85020 3.85938 3.87007 3.87629 3.91188 3.92189 3.92755 3.93440 3.94116 3.95037 3.97045 3.99355 3.99773 4.02120 4.02545 4.03476 4.03958 4.04072 4.05137 4.07263 4.07646 4.08890 4.10730 4.12282 4.15086 4.15733 4.16138 4.16168 4.17991 4.19035 4.21500 4.22801 4.22857 4.24104 4.24355 4.26678 4.29060 4.29396 4.30056 4.30196 4.34139 4.34802 4.36334 4.37335 4.37459 4.38486 4.42721 4.42776 4.46404 4.48059 4.48376 4.49945 4.50602 4.51400 4.52325 4.58845 4.61667 4.64330 4.65014 4.66041 4.69322 4.70235 4.70652 4.73302 4.73868 4.74603 4.79966 4.80112 4.82714 4.83453 4.86428 4.87803 4.88795 4.94206 4.96663 4.96915 4.97742 5.00873 5.02068 5.05356 5.06826 5.07288 5.07338 5.09354 5.12779 5.14459 5.15146 5.18356 5.19698 5.20637 5.21044 5.24361 5.25433 5.28388 5.28903 5.32056 5.34484 5.34577 5.36929 5.37839 5.39287 5.44146 5.44148 5.45670 5.48151 5.51292 5.54726 5.54970 5.55544 5.58706 5.61251 5.64608 5.67220 5.67761 5.68963 5.70249 5.71553 5.75233 5.78459 5.80390 5.82384 5.93383 5.96654 6.00113 22.90494 23.17768 23.44846 23.46194 23.52343 23.63519 23.68021 23.71576 2-A. 0.5794 0.0000 -0.3447 0.6742 -56.1557 -49.9617 -49.4789 -0.0001 -1.6069 -0.0000 -4.2903 1.9038 2.3865 -0.0001 -1.6069 -0.0000 16.2367 -0.0018 -2.3510 -0.6975 0.0001 -3.2640 -1.1317 0.0017 4.3485 -0.0004 -769.4326 -413.6769 -233.8992 -0.0007 -11.4645 0.0055 -0.0000 -3.1343 -0.0001 -179.1744 -154.0688 -106.2595 -0.0000 -1.6108 -0.0055 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= 482 482 482 482 482 MxSgAt= 21 MxSgA2= 21. 1 open 1 0 1 -312.379276674320 -312.432341726880 -0.053065052560 -312.476615719027 -0.044273992147 -312.492449357688 -0.015833638661 -312.494357255304 -0.001907897616 -312.495668399003 -0.001311143699 -312.495871933306 -0.000203534303 -312.495930419266 -0.000058485960 -312.495946702775 -0.000016283509 -312.495954261142 -0.000007558366 -312.495957279978 -0.000003018837 -312.495904129593 0.000053150385 -312.495905264528 -0.000001134935 -312.495905283275 -0.000000018747 -312.495905289787 -0.000000006512 -312.495905292512 -0.000000002725 -312.495905293779 -0.000000001267 -312.495905294537 -0.000000000757 -312.495905294857 -0.000000000321 -312.495905294922 -0.000000000064 -312.495905294947 -0.000000000025 -312.495905295 21 0.7783 3.105619394003e+02 -1.495244491069e+03 4.862624201646e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68718974452 LenY= 68718740680 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. 0.7783 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C C C C H H H H H H H H H H C H H H 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 13 1 1 1 0.03813 0.04236 0.03813 -0.01445 0.01775 -0.01445 -0.00106 -0.00018 -0.00041 -0.00041 -0.00018 0.00179 0.00023 0.00023 0.00179 0.00022 0.00022 0.12320 -0.01177 -0.01177 -0.01137 42.86557 47.62027 42.86114 -16.24719 19.95698 -16.24642 -1.18885 -0.81811 -1.85349 -1.85313 -0.81815 8.01015 1.04410 1.04407 8.00968 0.98454 0.98476 138.49709 -52.61676 -52.61696 -50.84094 15.29550 16.99210 15.29392 -5.79740 7.12115 -5.79713 -0.42421 -0.29192 -0.66137 -0.66124 -0.29194 2.85822 0.37256 0.37255 2.85805 0.35131 0.35139 49.41920 -18.77497 -18.77504 -18.14131 14.29842 15.88441 14.29694 -5.41948 6.65693 -5.41922 -0.39656 -0.27289 -0.61826 -0.61814 -0.27291 2.67190 0.34828 0.34826 2.67174 0.32841 0.32848 46.19766 -17.55106 -17.55113 -16.95871 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 0.006139 -0.137604 0.006139 -0.003705 0.185195 -0.003704 0.013918 0.001989 0.001889 0.001889 0.001989 -0.000368 -0.000264 -0.000265 -0.000368 0.001787 0.001787 1.009225 0.000698 0.000698 -0.000586 -0.003279 0.066272 -0.003278 0.003297 -0.168620 0.003296 -0.017607 0.003087 -0.003111 -0.003111 0.003086 0.003685 -0.000163 -0.000162 0.003685 -0.002642 -0.002641 -0.506805 0.032445 0.032282 -0.065675 -0.002860 0.071332 -0.002861 0.000409 -0.016575 0.000408 0.003689 -0.005076 0.001223 0.001222 -0.005075 -0.003317 0.000427 0.000427 -0.003317 0.000855 0.000854 -0.502420 -0.033143 -0.032981 0.066261 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 -0.000821 -0.000009 0.000822 -0.000527 0.000013 0.000527 0.000001 0.004519 0.001831 -0.001831 -0.004518 -0.001654 -0.002060 0.002060 0.001654 -0.001045 0.001046 -0.000013 0.013557 -0.013554 -0.000002 0.005165 0.002639 0.005165 -0.002218 0.233242 -0.002219 0.024502 -0.000199 -0.002332 -0.002332 -0.000199 0.000072 -0.001208 -0.001208 0.000073 0.001631 0.001631 0.089077 -0.004587 -0.004612 0.006934 -0.011836 0.000001 0.011835 0.000448 0.000009 -0.000448 0.000001 -0.000930 -0.002323 0.002323 0.000930 0.001265 0.003489 -0.003489 -0.001265 0.003097 -0.003097 -0.000000 -0.056006 0.056100 -0.000096 -0.1447 0.6877 0.7115 0.7813 0.5206 -0.3443 0.6071 -0.506 0.6126 -0.0154 0.0033 0.012 -2.06 0.445 1.615 -0.735 0.159 0.576 -0.687 0.148 0.539 1 C 13 0.9999 0.0 -0.0126 -0.0 1.0 -1.0E-4 0.0126 1.0E-4 0.9999 -0.1376 0.0663 0.0714 -18.47 8.893 9.577 -6.59 3.173 3.417 -6.161 2.966 3.194 2 C 13 -0.1447 -0.6876 0.7115 0.7813 -0.5207 -0.3443 0.6072 0.506 0.6126 -0.0154 0.0033 0.012 -2.06 0.445 1.615 -0.735 0.159 0.576 -0.687 0.148 0.539 3 C 13 0.9174 0.0384 0.3962 -0.3705 -0.2816 0.8851 -0.1455 0.9588 0.2441 -0.0047 0.0012 0.0035 -0.629 0.16 0.468 -0.224 0.057 0.167 -0.21 0.053 0.156 4 C 13 -0.5491 -1.0E-4 0.8358 -1.0E-4 1.0 0.0 0.8358 0.0 0.5491 -0.1698 -0.1686 0.3384 -22.788 -22.627 45.415 -8.131 -8.074 16.205 -7.601 -7.548 15.149 5 C 13 0.9173 -0.0383 0.3963 -0.3706 0.2817 0.8851 0.1455 0.9588 -0.2442 -0.0047 0.0012 0.0035 -0.629 0.16 0.468 -0.224 0.057 0.167 -0.21 0.053 0.156 6 C 13 -0.0 1.0 0.0 -0.6307 -1.0E-4 0.776 0.776 0.0 0.6307 -0.0176 -0.0162 0.0338 -2.363 -2.177 4.54 -0.843 -0.777 1.62 -0.788 -0.726 1.514 7 C 13 -0.0643 0.1459 0.9872 0.7494 -0.6462 0.1443 0.659 0.7491 -0.0677 -0.0052 -0.0019 0.0071 -2.775 -1.038 3.813 -0.99 -0.37 1.361 -0.926 -0.346 1.272 8 H 1 -0.1523 0.9312 0.3311 0.7091 -0.1304 0.6929 0.6884 0.3403 -0.6405 -0.0042 -7.0E-4 0.005 -2.26 -0.388 2.648 -0.807 -0.138 0.945 -0.754 -0.129 0.883 9 H 1 0.1523 0.9312 -0.3312 0.7091 0.1305 0.6929 0.6885 -0.3403 -0.6404 -0.0042 -7.0E-4 0.005 -2.26 -0.388 2.648 -0.807 -0.138 0.945 -0.754 -0.129 0.883 10 H 1 -0.0644 -0.1459 0.9872 0.7494 0.6462 0.1443 -0.659 0.7491 0.0677 -0.0052 -0.0019 0.0071 -2.774 -1.038 3.812 -0.99 -0.37 1.36 -0.925 -0.346 1.272 11 H 1 -0.1234 -0.1973 0.9725 0.9397 0.2918 0.1785 -0.319 0.9359 0.1494 -0.0036 -9.0E-4 0.0045 -1.912 -0.463 2.375 -0.682 -0.165 0.847 -0.638 -0.154 0.792 12 H 1 0.2616 0.7642 -0.5895 0.868 0.0808 0.49 -0.4221 0.6399 0.6422 -0.0036 -0.0011 0.0047 -1.899 -0.607 2.507 -0.678 -0.217 0.894 -0.634 -0.203 0.836 13 H 1 -0.2617 0.7642 0.5895 0.868 -0.0807 0.49 -0.422 -0.6399 0.6422 -0.0036 -0.0011 0.0047 -1.899 -0.607 2.507 -0.678 -0.217 0.894 -0.634 -0.203 0.836 14 H 1 -0.1235 0.1973 0.9725 0.9397 -0.2917 0.1785 0.3189 0.9359 -0.1494 -0.0036 -9.0E-4 0.0045 -1.912 -0.463 2.375 -0.682 -0.165 0.847 -0.638 -0.154 0.792 15 H 1 0.2533 0.8202 -0.513 0.7595 -0.4971 -0.4196 0.5991 0.2833 0.7488 -0.0049 0.0016 0.0033 -2.615 0.838 1.778 -0.933 0.299 0.634 -0.872 0.279 0.593 16 H 1 -0.2534 0.8201 0.513 0.7595 0.4971 -0.4195 0.5991 -0.2834 0.7489 -0.0049 0.0016 0.0033 -2.615 0.838 1.777 -0.933 0.299 0.634 -0.872 0.279 0.593 17 H 1 -0.0586 -6.0E-4 0.9983 -0.0 1.0 6.0E-4 0.9983 -0.0 0.0586 -0.5077 -0.5068 1.0145 -68.122 -68.008 136.13 -24.308 -24.267 48.575 -22.723 -22.685 45.408 18 C 13 -0.0428 0.5009 0.8645 0.9776 -0.1573 0.1395 0.2059 0.8511 -0.483 -0.0654 -0.0021 0.0675 -34.877 -1.141 36.018 -12.445 -0.407 12.852 -11.634 -0.381 12.014 19 H 1 -0.0427 -0.5021 0.8637 0.9776 0.1572 0.1398 -0.2059 0.8504 0.4842 -0.0654 -0.0021 0.0675 -34.877 -1.142 36.019 -12.445 -0.407 12.852 -11.634 -0.381 12.015 20 H 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C C C C H H H H H H H H H H C H H H 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 13 1 1 1 0.03813 0.04236 0.03813 -0.01445 0.01775 -0.01445 -0.00106 -0.00018 -0.00041 -0.00041 -0.00018 0.00179 0.00023 0.00023 0.00179 0.00022 0.00022 0.12320 -0.01177 -0.01177 -0.01137 42.86557 47.62027 42.86114 -16.24719 19.95698 -16.24642 -1.18885 -0.81811 -1.85349 -1.85313 -0.81815 8.01015 1.04410 1.04407 8.00968 0.98454 0.98476 138.49709 -52.61676 -52.61696 -50.84094 15.29550 16.99210 15.29392 -5.79740 7.12115 -5.79713 -0.42421 -0.29192 -0.66137 -0.66124 -0.29194 2.85822 0.37256 0.37255 2.85805 0.35131 0.35139 49.41920 -18.77497 -18.77504 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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)|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)|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) GINC-MOLSCI-D140-105 FOO 19-Jun-2026 0 Title Card Required 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-312.4959053 S2=0.778311 S2-1=0. 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