Gaussian 16 28-Aug-2023 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 66 66 138 138 1446 (5D, 7F) def2TZVP 192 C1[X(C42H24)] RwB97XD def2TZVP SP #P wb97xd/def2TZVP Integral(Grid=Ultrafine) 504.44939999999957 0 1 AuxInfo=1/0/N:22,35,25,38,26,41,21,34,31,39,28,42,19,33,24,23,37,40,20,32,30,36,27,29,17,16,14,13,1,2,18,15,11,3,12,10,7,6,8,4,9,5/E:(1,2,3,4,5,6)(7,8,9,10,11,12)(13,14,15,16,17,18)(19,20,21,22,23,24)(25,26,27,28,29,30)(31,32,33,34,35,36)(37,38,39,40,41,42)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3,34.3,35.3,36.3,37.3,38.3,39.3,40.3,41.3,42.3/rA:66C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s4;s4;s6;s7;s5s8;s2s5;s8;s9;s12;s11s13;s6;s15;s16;s7s17;s17;s18;s20;s19s21;s13;s14;s24;s23;s12;s26s27;s10;s11;s25s30;s15;s16;s32;s33s34;s3;s1;s37;s36s38;s2;s40;s29s41;s27;s28;s26;s23;s24;s25;s31;s21;s22;s19;s33;s35;s34;s39;s38;s37;s40;s41;s42;s30;s20;s32;s36;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /share/programs/G16_SLATER/g16/l1.exe "/scratch/aartigas.189185/Gau-112335.inp" -scrdir="/scratch/aartigas.189185/" nproc=16 mem=30GB #P wb97xd/def2TZVP Integral(Grid=Ultrafine) 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=44,7=101,11=2,25=1,30=1,74=-58,75=-5/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 spe 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /share/programs/G16_SLATER/g16/l101.exe) 0.10000e-02 0.10000e-05 F 1656 A 1446 A 2334 1656 4492.8739593392 66 1.00e+00 60 T 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 -0.0646084770 C42H24 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 504.44939999999957 AuxInfo=1/0/N:22,35,25,38,26,41,21,34,31,39,28,42,19,33,24,23,37,40,20,32,30,36,27,29,17,16,14,13,1,2,18,15,11,3,12,10,7,6,8,4,9,5/E:(1,2,3,4,5,6)(7,8,9,10,11,12)(13,14,15,16,17,18)(19,20,21,22,23,24)(25,26,27,28,29,30)(31,32,33,34,35,36)(37,38,39,40,41,42)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3,34.3,35.3,36.3,37.3,38.3,39.3,40.3,41.3,42.3/rA:66C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s4;s4;s6;s7;s5s8;s2s5;s8;s9;s12;s11s13;s6;s15;s16;s7s17;s17;s18;s20;s19s21;s13;s14;s24;s23;s12;s26s27;s10;s11;s25s30;s15;s16;s32;s33s34;s3;s1;s37;s36s38;s2;s40;s29s41;s27;s28;s26;s23;s24;s25;s31;s21;s22;s19;s33;s35;s34;s39;s38;s37;s40;s41;s42;s30;s20;s32;s36;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1020153 0.0945686 0.0574528 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= 1606 1606 1606 1606 1606 MxSgAt= 66 MxSgA2= 66. 1 Closed 1 0 1 -1614.52589627186 -1614.52620041007 -0.000304138216 -1614.71967998251 -0.193479572438 -1614.79034342596 -0.070663443446 -1614.91968978150 -0.129346355547 -1614.92154941748 -0.001859635976 -1614.92164950488 -0.000100087398 -1614.92167671766 -0.000027212783 -1614.92168010059 -0.000003382926 -1614.92168095632 -0.000000855730 -1614.92168104802 -0.000000091700 -1614.92168106749 -0.000000019470 -1614.92168107108 -0.000000003592 -1614.92168107242 -0.000000001338 -1614.92168107298 -0.000000000564 -1614.92168107294 0.000000000038 -1614.92168107 16 1.605898149170e+03 -1.273182173392e+04 5.018192552813e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4021006646 LenY= 4018262654 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. PT144242.600S 2023-08-28T15:38:24.000 -10.31910 -10.31874 -10.31258 -10.31163 -10.31109 -10.31048 -10.31000 -10.30941 -10.30931 -10.30775 -10.30719 -10.30715 -10.30658 -10.30643 -10.30463 -10.30283 -10.30283 -10.30198 -10.29555 -10.29491 -10.29437 -10.29325 -10.29320 -10.29281 -10.29263 -10.29255 -10.29184 -10.29103 -10.29103 -10.29040 -10.29018 -10.29018 -10.28954 -10.28952 -10.28944 -10.28938 -10.28885 -10.28823 -10.28806 -10.28734 -10.28714 -10.28576 -1.01078 -0.98934 -0.98649 -0.95810 -0.95566 -0.95366 -0.95091 -0.90849 -0.90667 -0.88390 -0.87997 -0.87898 -0.85888 -0.85653 -0.85058 -0.84643 -0.82801 -0.82624 -0.82150 -0.81089 -0.80960 -0.74335 -0.74112 -0.73296 -0.72669 -0.72264 -0.71988 -0.69668 -0.69303 -0.69252 -0.68045 -0.67798 -0.66732 -0.64287 -0.64089 -0.63892 -0.61488 -0.61154 -0.59955 -0.59328 -0.58448 -0.57818 -0.57754 -0.56457 -0.55980 -0.55493 -0.55138 -0.54365 -0.53563 -0.53332 -0.52722 -0.52418 -0.52302 -0.51613 -0.51491 -0.51237 -0.51178 -0.50894 -0.50503 -0.50427 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2.74907 2.75327 2.75744 2.76054 2.76204 2.76618 2.76784 2.77114 2.77775 2.77992 2.78202 2.78868 2.79032 2.79280 2.79836 2.80180 2.80604 2.80985 2.81115 2.81836 2.82001 2.82261 2.82345 2.83400 2.83748 2.83850 2.84026 2.84439 2.85101 2.85457 2.85725 2.85939 2.86031 2.86432 2.86741 2.86988 2.87437 2.87577 2.87787 2.88140 2.88639 2.89107 2.89189 2.89868 2.89974 2.90336 2.90518 2.90853 2.91100 2.91330 2.91720 2.91869 2.92268 2.92336 2.92549 2.92784 2.93423 2.93849 2.93982 2.94239 2.94522 2.94937 2.95153 2.95304 2.95712 2.95854 2.96270 2.96719 2.97044 2.97279 2.97561 2.97813 2.98111 2.98609 2.99093 2.99394 2.99601 2.99958 3.00400 3.00561 3.01136 3.01322 3.01818 3.02034 3.02787 3.03493 3.03780 3.04047 3.04516 3.05108 3.05220 3.05866 3.06053 3.06717 3.07261 3.07755 3.08320 3.08998 3.09407 3.09637 3.09674 3.10058 3.11325 3.11855 3.12373 3.12567 3.13220 3.13669 3.13866 3.14347 3.14652 3.14858 3.15245 3.15492 3.16017 3.16157 3.16862 3.17442 3.17814 3.17996 3.18273 3.18822 3.19023 3.19519 3.19765 3.20128 3.20390 3.20823 3.21194 3.21396 3.21521 3.21764 3.22268 3.22404 3.22590 3.22717 3.23111 3.23223 3.23828 3.24036 3.24185 3.24440 3.24948 3.25535 3.25563 3.25684 3.26028 3.26423 3.26946 3.27588 3.27764 3.28434 3.28538 3.29118 3.29176 3.29585 3.29822 3.30319 3.30534 3.30876 3.30979 3.31420 3.31524 3.31915 3.32297 3.32655 3.33050 3.33340 3.33911 3.34042 3.34460 3.34670 3.34907 3.35161 3.35390 3.35656 3.36197 3.36311 3.36776 3.37519 3.37569 3.38129 3.38475 3.38779 3.39071 3.39177 3.39855 3.40127 3.40279 3.40728 3.41117 3.41665 3.41907 3.42602 3.42771 3.42968 3.43310 3.43396 3.43487 3.44070 3.44338 3.44444 3.44557 3.45198 3.45684 3.45760 3.45913 3.46275 3.46807 3.46841 3.47468 3.47607 3.47725 3.48134 3.48857 3.49006 3.49252 3.49777 3.49881 3.50028 3.50715 3.50948 3.51551 3.51675 3.51750 3.52212 3.52852 3.53139 3.53454 3.53785 3.53828 3.54246 3.54514 3.55040 3.55642 3.56003 3.56133 3.56372 3.56882 3.57504 3.57625 3.57982 3.58228 3.58461 3.58671 3.58907 3.59377 3.59454 3.60102 3.60447 3.60922 3.61226 3.61534 3.61832 3.62412 3.62676 3.63194 3.63235 3.64011 3.64093 3.64869 3.65345 3.65679 3.65781 3.66048 3.66301 3.66886 3.67169 3.67213 3.67429 3.67752 3.68427 3.68648 3.69233 3.69680 3.69972 3.70446 3.71103 3.71245 3.71679 3.72596 3.72830 3.72888 3.73140 3.73426 3.73824 3.74554 3.74906 3.75363 3.75843 3.76401 3.76945 3.77492 3.77667 3.78166 3.79037 3.79529 3.79896 3.80121 3.80511 3.80864 3.81114 3.81838 3.82211 3.83039 3.83363 3.83831 3.84018 3.84476 3.85169 3.86122 3.86834 3.88152 3.88571 3.89364 3.90321 3.90754 3.92281 3.92457 3.93081 3.94071 3.94216 3.94825 3.95175 3.96351 3.96718 3.97890 3.98114 3.98669 3.98987 3.99734 4.00004 4.00510 4.01743 4.02042 4.02319 4.02736 4.03871 4.04347 4.04496 4.05074 4.05415 4.06807 4.06973 4.07434 4.08396 4.08877 4.09274 4.09436 4.10819 4.11123 4.11736 4.12391 4.13004 4.13550 4.14665 4.14733 4.14996 4.15654 4.15747 4.17096 4.17693 4.18001 4.18535 4.18768 4.19028 4.19925 4.20583 4.21114 4.21650 4.21816 4.22662 4.23106 4.23517 4.23703 4.24156 4.24838 4.25404 4.25805 4.26411 4.27220 4.27446 4.28030 4.28556 4.28641 4.29129 4.29360 4.29775 4.30159 4.30346 4.30759 4.31131 4.32087 4.32276 4.32574 4.32748 4.33542 4.33796 4.34658 4.35124 4.35854 4.36418 4.36670 4.36839 4.37338 4.37636 4.38639 4.39085 4.39770 4.40185 4.40553 4.40998 4.41433 4.41664 4.41948 4.42934 4.43498 4.43728 4.43870 4.44518 4.45318 4.46244 4.47083 4.47306 4.47823 4.48248 4.49299 4.49897 4.50308 4.51058 4.51600 4.52387 4.52893 4.53605 4.54479 4.54618 4.55391 4.56914 4.57639 4.58049 4.58783 4.58940 4.59516 4.61596 4.62028 4.63353 4.64024 4.65099 4.66759 4.67857 4.68632 4.69143 4.69953 4.70882 4.72100 4.72924 4.73762 4.74709 4.75146 4.75904 4.76518 4.76968 4.78240 4.78873 4.79954 4.80179 4.80269 4.81589 4.82124 4.82626 4.83870 4.84098 4.85895 4.86679 4.86923 4.87776 4.88348 4.89779 4.90474 4.91465 4.93082 4.93918 4.94889 4.95579 4.97604 4.98459 4.99504 5.00564 5.01589 5.01764 5.02573 5.04419 5.05428 5.06520 5.07324 5.07798 5.09289 5.10313 5.11374 5.12366 5.13100 5.13978 5.15171 5.15888 5.16955 5.18769 5.20376 5.21259 5.21503 5.22243 5.23132 5.23946 5.26314 5.27368 5.28280 5.29110 5.31342 5.32094 5.33525 5.34431 5.35495 5.38218 5.38829 5.39680 5.41647 5.42460 5.45039 5.45951 5.46804 5.48408 5.49687 5.50137 5.55114 5.55734 5.58215 5.59281 5.61024 5.62057 5.64335 5.64489 5.67517 5.68864 5.69391 5.70863 5.72231 5.73675 5.76152 5.78437 5.79329 5.81645 5.82246 5.86176 5.92913 5.99612 6.12326 6.17623 6.43581 22.07692 22.33422 22.39029 22.55635 22.59075 22.62428 22.71768 22.74064 22.75238 22.76190 22.76764 22.77529 22.77813 22.78876 22.79467 22.80418 22.81479 22.82999 22.84486 22.87832 22.92292 22.94904 22.97302 23.02200 23.05196 23.07351 23.08128 23.10773 23.11684 23.13209 23.17063 23.18086 23.20220 23.26259 23.33084 23.37578 23.46469 23.50030 23.51660 23.80527 23.89862 24.22761 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.090865 0.106233 -0.052407 0.030636 0.074641 0.166372 0.054717 0.292353 -0.074088 0.049428 -0.062167 0.019937 0.020566 0.074052 -0.145943 0.106656 0.139350 -0.114335 -0.217810 -0.109665 -0.165484 -0.094410 -0.187716 -0.184072 -0.133473 -0.122619 -0.254530 -0.100918 -0.129248 -0.235932 -0.100144 -0.146218 -0.206007 -0.122700 -0.096634 -0.162514 -0.213026 -0.104737 -0.151747 -0.177489 -0.124643 -0.136222 0.154322 0.116838 0.118293 0.117355 0.101747 0.118353 0.119837 0.117681 0.116373 0.104914 0.113840 0.118064 0.119549 0.116887 0.115923 0.108744 0.096666 0.115295 0.111120 0.153550 0.160410 0.146439 0.159155 0.079738 -0.00000 0.3392 0.2405 -0.0347 0.4172 -211.8355 -220.4999 -236.5773 0.5571 1.4864 4.1256 11.1354 2.4710 -13.6064 0.5571 1.4864 4.1256 9.2460 31.8080 0.2319 -15.7242 2.9549 -36.2383 4.4497 -26.2998 68.3711 9.7386 -11586.3336 -11085.2840 -2386.3202 11.6550 81.9696 73.0835 -4.0616 28.4904 9.8676 -3765.4102 -2406.3841 -2191.7647 145.6806 -131.1030 -32.8434 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-MUHKA AARTIGAS 2023-08-28T00:00:00.000 0 spe 0 1 Version=ES64L-G16RevA.03 State=1-A HF=-1614.9216811 RMSD=6.615e-09 Dipole=-0.1334451,0.0946036,0.0136541 Quadrupole=8.278906,1.8371369,-10.1160429,-0.4141718,1.1050928,-3.0672713 PG=C01 [X(C42H24)] 0 0.925821 -3.31088 -1.099726 0 2.221279 -2.972738 -0.515289 0 -0.218264 -2.64676 -0.61168 0 -0.04982 -1.416412 0.193591 0 1.222955 -0.847051 0.385321 0 -1.213902 -0.633507 0.472966 0 -1.145764 0.726396 0.183646 0 0.132995 1.365286 0.25663 0 1.303397 0.608788 0.501399 0 2.346099 -1.823814 0.31009 0 0.241725 2.82457 0.093903 0 2.56275 1.397446 0.560344 0 2.660626 2.570088 -0.237968 0 1.432143 3.34696 -0.450673 0 -2.447968 -1.169568 1.046571 0 -3.638127 -0.415352 0.973525 0 -3.645782 0.757013 0.095979 0 -2.411252 1.306916 -0.318716 0 -4.844618 1.280174 -0.426132 0 -2.424387 2.262263 -1.356783 0 -3.610981 2.744394 -1.878161 0 -4.83497 2.276081 -1.385663 0 3.92678 3.128585 -0.486711 0 1.452878 4.690552 -0.871706 0 0.377084 5.528788 -0.6315 0 5.052274 2.690642 0.19158 0 3.662622 1.142955 1.39778 0 4.891867 1.759509 1.219157 0 3.501237 -1.771707 1.112882 0 -0.785047 3.718943 0.447847 0 -0.723295 5.055125 0.092988 0 -2.421622 -2.343217 1.826992 0 -4.768218 -0.855151 1.68616 0 -3.547877 -2.767466 2.508177 0 -4.72881 -2.01583 2.440439 0 -1.475674 -3.035018 -1.132116 0 0.785343 -4.313998 -2.079478 0 -0.455659 -4.689572 -2.554707 0 -1.597452 -4.044075 -2.067764 0 3.31201 -3.851229 -0.662962 0 4.488415 -3.683999 0.042669 0 4.557191 -2.65774 0.983314 0 3.524433 0.511017 2.266666 0 5.720554 1.520754 1.888638 0 6.026004 3.1425 -0.007304 0 4.017504 3.974332 -1.169309 0 2.348813 5.104568 -1.335153 0 0.418809 6.572009 -0.95165 0 -1.534799 5.730502 0.370554 0 -3.586017 3.478539 -2.685965 0 -5.775426 2.657627 -1.788385 0 -5.798906 0.858647 -0.106954 0 -5.686997 -0.267154 1.66065 0 -5.614731 -2.33608 2.992691 0 -3.508162 -3.675085 3.113702 0 -2.586609 -4.30935 -2.446317 0 -0.5395 -5.468071 -3.315658 0 1.671338 -4.799514 -2.487799 0 3.21364 -4.722294 -1.309748 0 5.314639 -4.38583 -0.086479 0 5.423284 -2.560735 1.641174 0 -1.652635 3.349542 0.993707 0 -1.482053 2.615045 -1.773081 0 -1.491403 -2.909316 1.904405 0 -2.37975 -2.514224 -0.828367 0 3.549964 -1.065775 1.922694