Gaussian 16 25-Oct-2022 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 71 71 149 149 1551 (5D, 7F) def2TZVP 104 C2[C2(O),X(C44H26)] RwB97XD def2TZVP SP #Pwb97xd/def2tzvp Integral(Grid=Ultrafine) 544.4701999999996 0 1 AuxInfo=1/0/N:10,42,26,58,9,41,28,60,12,44,24,56,7,39,30,62,15,47,22,54,16,48,20,52,3,35,14,46,23,55,6,38,32,64,18,50,19,51,5,37,2,34,33,65,1/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)(43,44)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3,34.3,35.3,36.3,37.3,38.3,39.3,40.3,41.3,42.3,43.3,44.3/rA:71OC3C3HC3C3C3HC3C3HC3HC3C3C3HC3C3C3HC3C3C3HC3HC3HC3HC3C3C3C3HC3C3C3HC3C3HC3HC3C3C3HC3C3C3HC3C3C3HC3HC3HC3HC3C3HHHHHH/rB:s1;s2;s3;s3;s5;s6;s7;s7;s9;s10;s10;s12;s6s12;s14;s15;s16;s5s16;s18;s19;s20;s20;s22;s23;s24;s24;s26;s26;s28;s28;s30;s23s30;s2s19s32;s1;s34;s35;s35;s37;s38;s39;s39;s41;s42;s42;s44;s38s44;s46;s47;s48;s37s48;s50;s51;s52;s52;s54;s55;s56;s56;s58;s58;s60;s60;s62;s55s62;s34s51s64;s22;s15;s9;s54;s41;s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /home/builder/Westmere/Gaussian/g16_a03/g16/l1.exe "/scratch/stereo2.294658/Gau-1205.inp" -scrdir="/scratch/stereo2.294658/" nproc=6 mem=12GB #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 opt 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 67 68 69 70 71 16 12 12 1 12 12 12 1 12 12 1 12 1 12 12 12 1 12 12 12 1 12 12 12 1 12 1 12 1 12 1 12 12 12 12 1 12 12 12 1 12 12 1 12 1 12 12 12 1 12 12 12 1 12 12 12 1 12 1 12 1 12 1 12 12 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 0 0 0 1 0 0 1 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 1 0 1 0 1 0 0 0 0 1 0 0 0 1 0 0 1 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 1 0 1 0 1 0 0 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 /home/builder/Westmere/Gaussian/g16_a03/g16/l101.exe) 0.10000e-02 0.10000e-05 F 890 886 A B 777 774 A B 2503 1776 4912.8613691994 36 3.89e+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 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 179700 NPrTT= 559164 LenC2= 135872 LenP2D= 277129. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1551 RedAO= T EigKep= 1.90D-06 NBF= 777 774 NBsUse= 1551 1.00D-06 EigRej= -1.00D+00 NBFU= 777 774 Grimme-D2 -0.0629340848 C44H26O C2 2 C2 2 C2 2 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 0 0 0 0 0 544.4701999999996 AuxInfo=1/0/N:10,42,26,58,9,41,28,60,12,44,24,56,7,39,30,62,15,47,22,54,16,48,20,52,3,35,14,46,23,55,6,38,32,64,18,50,19,51,5,37,2,34,33,65,1/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)(43,44)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3,34.3,35.3,36.3,37.3,38.3,39.3,40.3,41.3,42.3,43.3,44.3/rA:71OC3C3HC3C3C3HC3C3HC3HC3C3C3HC3C3C3HC3C3C3HC3HC3HC3HC3C3C3C3HC3C3C3HC3C3HC3HC3C3C3HC3C3C3HC3C3C3HC3HC3HC3HC3C3HHHHHH/rB:s1;s2;s3;s3;s5;s6;s7;s7;s9;s10;s10;s12;s6s12;s14;s15;s16;s5s16;s18;s19;s20;s20;s22;s23;s24;s24;s26;s26;s28;s28;s30;s23s30;s2s19s32;s1;s34;s35;s35;s37;s38;s39;s39;s41;s42;s42;s44;s38s44;s46;s47;s48;s37s48;s50;s51;s52;s52;s54;s55;s56;s56;s58;s58;s60;s60;s62;s55s62;s34s51s64;s22;s15;s9;s54;s41;s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.0766946 0.0661732 0.0499681 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= 1706 1696 1706 1706 1706 MxSgAt= 71 MxSgA2= 71. 1 = 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. : IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B) (B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(A)|(B)|(B)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(A)|(A)|(B)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(B)|(A)|(A)|(A)|(B)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(B)|(B)|(A)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(A)|(A)|(B)|(B)|(A)|(B)|(B)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A) Closed 1 0 1 -1767.15089835776 -1767.15120780412 -0.000309446356 -1767.38417389819 -0.232966094072 -1767.45918710467 -0.075013206474 -1767.63195866500 -0.172771560331 -1767.63552386307 -0.003565198076 -1767.63573492823 -0.000211065159 -1767.63577778950 -0.000042861270 -1767.63578338033 -0.000005590831 -1767.63578492401 -0.000001543674 -1767.63578516398 -0.000000239977 -1767.63578520845 -0.000000044462 -1767.63578521787 -0.000000009420 -1767.63578521942 -0.000000001559 -1767.63578522074 -0.000000001320 -1767.63578522032 0.000000000421 -1767.63578522 16 1.757886165266e+03 -1.392882141326e+04 5.490501027661e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1610612736 LenX= 1604274761 LenY= 1601118809 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. PT55700.700S 2022-10-25T19:15:00.000 -19.28861 -10.35768 -10.35768 -10.31544 -10.31544 -10.31379 -10.31379 -10.31158 -10.31158 -10.30871 -10.30871 -10.30750 -10.30749 -10.30551 -10.30551 -10.30404 -10.30404 -10.30216 -10.30216 -10.29603 -10.29603 -10.29505 -10.29505 -10.29480 -10.29480 -10.29388 -10.29388 -10.29352 -10.29352 -10.29337 -10.29337 -10.29323 -10.29323 -10.29289 -10.29289 -10.29278 -10.29278 -10.29215 -10.29215 -10.29101 -10.29101 -10.29078 -10.29078 -10.28763 -10.28763 -1.19310 -0.99984 -0.99511 -0.97987 -0.97908 -0.95551 -0.95200 -0.92093 -0.91962 -0.91939 -0.90710 -0.88563 -0.87991 -0.86890 -0.86475 -0.85868 -0.85191 -0.83421 -0.83382 -0.82381 -0.81975 -0.81830 -0.80646 -0.75092 -0.74207 -0.74011 -0.72954 -0.72885 -0.71513 -0.71066 -0.70554 -0.70070 -0.69110 -0.69104 -0.68952 -0.66005 -0.63514 -0.62948 -0.62210 -0.62173 -0.61695 -0.61159 -0.60606 -0.60050 -0.58360 -0.58153 -0.57486 -0.57318 -0.56922 -0.56166 -0.55449 -0.55445 -0.54711 -0.53460 -0.52782 -0.52052 -0.51952 -0.51564 -0.51490 -0.51412 -0.51225 -0.51115 -0.50962 -0.50816 -0.50371 -0.50190 -0.49245 -0.48878 -0.48837 -0.48693 -0.48569 -0.48231 -0.48115 -0.46447 -0.46317 -0.45707 -0.45625 -0.45191 -0.44971 -0.44338 -0.42922 -0.42864 -0.42254 -0.42133 -0.41647 -0.41223 -0.41036 -0.41002 -0.40701 -0.40371 -0.39929 -0.38226 -0.37480 -0.36861 -0.35116 -0.34777 -0.33880 -0.33258 -0.31182 -0.31180 -0.29221 -0.28953 -0.27874 -0.27235 -0.00226 0.00405 0.00558 0.00813 0.02721 0.02723 0.04997 0.05385 0.06895 0.06969 0.08561 0.09292 0.11868 0.12064 0.12290 0.12353 0.12861 0.13029 0.13776 0.13857 0.14041 0.14183 0.14499 0.14690 0.14804 0.15023 0.15752 0.15947 0.16296 0.16784 0.17590 0.17727 0.17734 0.18168 0.18505 0.18861 0.18902 0.19910 0.20057 0.20318 0.20340 0.20399 0.20960 0.21371 0.21832 0.22206 0.22471 0.23647 0.23673 0.23901 0.24145 0.24399 0.24495 0.24640 0.24898 0.25241 0.25343 0.25684 0.26172 0.26416 0.26810 0.27155 0.27486 0.27724 0.28067 0.28304 0.28411 0.28615 0.28804 0.28838 0.29028 0.29380 0.29684 0.29911 0.30003 0.30305 0.30475 0.30760 0.30963 0.31129 0.31173 0.31451 0.31641 0.31665 0.31902 0.32051 0.32234 0.32394 0.32571 0.32724 0.32765 0.33462 0.33515 0.33750 0.33901 0.34429 0.34604 0.34809 0.35036 0.35314 0.35328 0.35496 0.35812 0.35925 0.36019 0.36181 0.36297 0.36670 0.36776 0.37000 0.37149 0.37257 0.37495 0.38055 0.38370 0.38749 0.39178 0.39507 0.39743 0.39830 0.40147 0.40496 0.40694 0.40712 0.40860 0.41041 0.41332 0.41451 0.41624 0.41771 0.42217 0.42383 0.42764 0.43039 0.43306 0.43635 0.43993 0.44243 0.44365 0.44502 0.44534 0.44974 0.45171 0.45428 0.45541 0.45894 0.46059 0.46316 0.46387 0.46616 0.46840 0.47029 0.47183 0.47296 0.47594 0.47783 0.48119 0.48263 0.48494 0.48596 0.48951 0.49042 0.49436 0.49585 0.49703 0.49726 0.50128 0.50213 0.50373 0.50572 0.50802 0.51096 0.51407 0.51709 0.51988 0.52497 0.52587 0.52782 0.53034 0.53150 0.53999 0.54431 0.54586 0.54804 0.55188 0.55401 0.55930 0.56172 0.56508 0.56697 0.56895 0.56895 0.57572 0.58085 0.58163 0.58412 0.58416 0.58692 0.59017 0.59133 0.59339 0.59770 0.60031 0.60127 0.60522 0.60799 0.60881 0.61331 0.61392 0.61469 0.61860 0.62210 0.62703 0.62825 0.63246 0.63475 0.63838 0.64142 0.64166 0.64480 0.65078 0.65765 0.65816 0.65972 0.65998 0.66870 0.68475 0.68491 0.68714 0.68919 0.69369 0.69544 0.70338 0.70395 0.70707 0.71014 0.71265 0.71544 0.71648 0.72000 0.72013 0.72407 0.72855 0.73045 0.73546 0.73614 0.74164 0.74177 0.74509 0.74913 0.75008 0.75122 0.75505 0.75721 0.76235 0.76429 0.76466 0.76985 0.76997 0.77443 0.77583 0.77655 0.77960 0.78169 0.78359 0.78713 0.78901 0.79198 0.79412 0.79688 0.79831 0.79876 0.80756 0.80879 0.80909 0.81027 0.81244 0.81477 0.81914 0.82255 0.82564 0.82584 0.82832 0.83274 0.83424 0.83793 0.83820 0.84005 0.84228 0.84283 0.84594 0.85139 0.85193 0.85282 0.85828 0.85954 0.86063 0.86712 0.86822 0.87064 0.87126 0.87132 0.87789 0.88011 0.88313 0.88653 0.88666 0.88923 0.89258 0.89721 0.90438 0.90555 0.90558 0.91172 0.91188 0.91684 0.92144 0.92415 0.92823 0.93006 0.93295 0.93745 0.93767 0.94000 0.94245 0.94415 0.94897 0.95073 0.95247 0.95339 0.95641 0.95721 0.95914 0.96666 0.97282 0.97413 0.97948 0.98470 0.98885 0.99466 0.99861 0.99902 1.00049 1.00484 1.00799 1.00868 1.01494 1.02257 1.02463 1.02615 1.03203 1.03330 1.03522 1.04140 1.04221 1.05010 1.05644 1.05685 1.06266 1.06624 1.07089 1.07758 1.07818 1.08828 1.09208 1.09786 1.10090 1.10795 1.11032 1.11213 1.11564 1.11676 1.11947 1.12995 1.13212 1.13690 1.14156 1.14382 1.15272 1.15502 1.15886 1.16610 1.17690 1.17709 1.17866 1.18690 1.18971 1.19150 1.19257 1.19692 1.20290 1.20376 1.20809 1.21526 1.21554 1.21821 1.21874 1.21998 1.22678 1.22708 1.23283 1.23393 1.23761 1.24366 1.25024 1.25746 1.26484 1.26979 1.28174 1.28256 1.28401 1.28922 1.28941 1.29330 1.29754 1.30226 1.30324 1.30746 1.31063 1.31500 1.31595 1.31630 1.32356 1.32731 1.33133 1.33715 1.33732 1.33840 1.34718 1.34853 1.35205 1.35405 1.35896 1.36382 1.36403 1.36617 1.37083 1.37393 1.37738 1.37779 1.37958 1.38478 1.38578 1.38931 1.39524 1.40373 1.41096 1.41436 1.41694 1.42276 1.42825 1.43339 1.43875 1.44037 1.44824 1.45034 1.45597 1.45688 1.46013 1.46141 1.46299 1.47615 1.47705 1.47856 1.48410 1.48836 1.49119 1.49266 1.49472 1.49536 1.49750 1.50335 1.50380 1.50625 1.51495 1.51581 1.52016 1.52514 1.52777 1.53634 1.53734 1.53988 1.54317 1.54786 1.54964 1.55255 1.55376 1.55713 1.55941 1.56574 1.57482 1.57966 1.57993 1.58255 1.58518 1.59327 1.59341 1.59747 1.60066 1.60455 1.60580 1.61001 1.61817 1.62211 1.62471 1.63182 1.63238 1.63737 1.63803 1.63991 1.63994 1.65123 1.65295 1.65601 1.66104 1.66746 1.66823 1.66873 1.66887 1.67293 1.67768 1.69008 1.69470 1.69490 1.69824 1.70189 1.70443 1.70555 1.70852 1.71099 1.71751 1.72535 1.73171 1.73496 1.74102 1.74162 1.74549 1.74815 1.74942 1.75052 1.75262 1.75657 1.75927 1.76065 1.76336 1.76546 1.76855 1.77105 1.77119 1.77479 1.77719 1.78170 1.78181 1.78979 1.79321 1.79355 1.79561 1.79604 1.80002 1.80611 1.80667 1.81419 1.81422 1.81681 1.81858 1.82165 1.82527 1.82531 1.83477 1.83903 1.84350 1.84402 1.85741 1.86053 1.86466 1.87910 1.88133 1.88407 1.89117 1.89188 1.89699 1.91201 1.91451 1.92080 1.93635 1.93980 1.94518 1.94982 1.95292 1.95585 1.95730 1.96170 1.96566 1.97303 1.97651 1.98009 1.98655 1.98906 1.99781 2.00313 2.00361 2.00584 2.01989 2.02984 2.03140 2.03801 2.04202 2.04264 2.04765 2.05463 2.05954 2.06106 2.06251 2.06414 2.06947 2.07822 2.07942 2.09016 2.09168 2.09754 2.09803 2.10885 2.11104 2.12168 2.12620 2.13467 2.14243 2.14481 2.15088 2.17348 2.17528 2.18630 2.18801 2.19153 2.19766 2.20065 2.20426 2.20647 2.20990 2.21311 2.21404 2.22650 2.22819 2.23579 2.23705 2.24384 2.24893 2.24910 2.24990 2.26395 2.26761 2.26920 2.27096 2.27272 2.27438 2.27898 2.27913 2.28385 2.28839 2.28959 2.29086 2.29138 2.29577 2.29970 2.30358 2.30532 2.31212 2.31402 2.32305 2.32514 2.32701 2.33611 2.33703 2.34060 2.34156 2.34982 2.35015 2.35397 2.36426 2.37195 2.37295 2.37701 2.37992 2.38489 2.38642 2.39716 2.39740 2.40292 2.40645 2.41554 2.41971 2.43396 2.44244 2.44316 2.45753 2.46290 2.46663 2.48019 2.48371 2.48705 2.49555 2.49628 2.50062 2.50569 2.52320 2.52907 2.53299 2.53578 2.54020 2.54178 2.54404 2.54451 2.55963 2.56955 2.56978 2.57536 2.57994 2.58548 2.58942 2.59687 2.59694 2.61318 2.61817 2.62099 2.62197 2.62485 2.63113 2.63697 2.64327 2.64339 2.64830 2.65176 2.65974 2.67053 2.67066 2.67614 2.67835 2.68212 2.68774 2.69203 2.69737 2.70209 2.70500 2.70815 2.71003 2.71148 2.71178 2.71760 2.72419 2.72445 2.72681 2.72863 2.73028 2.73296 2.73309 2.73833 2.74422 2.74506 2.75426 2.75684 2.76413 2.76560 2.76830 2.77556 2.77751 2.78148 2.78285 2.78585 2.79075 2.79280 2.79507 2.79510 2.80219 2.80492 2.80769 2.82438 2.82438 2.82953 2.83255 2.83412 2.83543 2.83577 2.83887 2.84145 2.84322 2.84358 2.84562 2.84925 2.85119 2.85724 2.85976 2.86312 2.87080 2.87190 2.87346 2.87623 2.88245 2.88493 2.88818 2.89343 2.89831 2.90000 2.90081 2.90593 2.91145 2.91268 2.91564 2.91597 2.91796 2.92133 2.92291 2.92624 2.92910 2.93325 2.93574 2.93903 2.94141 2.94146 2.94800 2.95471 2.95668 2.95957 2.96301 2.96389 2.97013 2.97142 2.97188 2.97578 2.97782 2.97952 2.98329 2.98749 2.98939 2.99028 2.99679 2.99881 3.00130 3.00655 3.00959 3.00993 3.01260 3.01673 3.01745 3.02255 3.02614 3.03118 3.03162 3.03587 3.03614 3.04367 3.04911 3.05147 3.05461 3.05760 3.05767 3.05973 3.06243 3.06692 3.07010 3.07391 3.07590 3.07637 3.08178 3.08619 3.08907 3.09465 3.09603 3.09830 3.10126 3.10188 3.11192 3.11384 3.11452 3.11926 3.12320 3.12325 3.12729 3.12758 3.13122 3.13224 3.13527 3.13781 3.14092 3.14675 3.14760 3.15268 3.15370 3.16214 3.16223 3.17100 3.17266 3.17655 3.17758 3.18066 3.18438 3.18783 3.19020 3.19808 3.19838 3.19988 3.20139 3.20822 3.21059 3.21336 3.21712 3.21908 3.22140 3.22790 3.22825 3.23020 3.23831 3.23969 3.24288 3.24479 3.25175 3.25669 3.25675 3.25958 3.26485 3.26556 3.26856 3.27083 3.28187 3.28226 3.28697 3.28720 3.28990 3.29200 3.29477 3.29825 3.30008 3.30181 3.30286 3.30329 3.30574 3.30607 3.31475 3.31734 3.32090 3.32142 3.32892 3.32970 3.33315 3.33741 3.33975 3.34237 3.34560 3.34801 3.35588 3.35884 3.36295 3.36781 3.37514 3.37538 3.37980 3.38148 3.38875 3.38939 3.39609 3.39945 3.40323 3.40722 3.40809 3.40861 3.41057 3.41332 3.41473 3.42339 3.42523 3.42616 3.43052 3.43236 3.43331 3.43841 3.44379 3.44451 3.44862 3.45289 3.45358 3.45525 3.45871 3.46113 3.46342 3.46573 3.47201 3.47276 3.47725 3.48540 3.48611 3.48997 3.49065 3.49292 3.49621 3.50081 3.50432 3.51036 3.51313 3.51431 3.52137 3.52290 3.52322 3.52814 3.53273 3.53488 3.53976 3.54226 3.54349 3.54798 3.55186 3.55338 3.55685 3.55815 3.55934 3.56428 3.56809 3.57390 3.57789 3.57952 3.58527 3.58943 3.59255 3.59768 3.60391 3.60460 3.60793 3.60968 3.61071 3.61563 3.61656 3.61674 3.61988 3.62147 3.62270 3.63056 3.63357 3.63992 3.64218 3.64697 3.64783 3.65142 3.65603 3.66141 3.66207 3.66257 3.66684 3.66853 3.67737 3.68136 3.68444 3.68471 3.68822 3.68847 3.68959 3.69318 3.69372 3.70045 3.70153 3.70675 3.70941 3.72030 3.72645 3.72651 3.73345 3.73539 3.74593 3.74611 3.74864 3.75995 3.76650 3.76936 3.77049 3.78048 3.78775 3.78905 3.79942 3.80602 3.81158 3.81646 3.83018 3.83033 3.83911 3.84624 3.84768 3.85747 3.86329 3.86372 3.87061 3.87091 3.88281 3.88680 3.89497 3.89629 3.90089 3.90707 3.91435 3.91849 3.92290 3.92544 3.93789 3.94371 3.94504 3.94666 3.95861 3.96320 3.96434 3.96795 3.96873 3.97885 3.97985 3.98088 3.98565 3.99278 4.00658 4.01758 4.02365 4.03422 4.03508 4.04043 4.04417 4.05108 4.05620 4.05932 4.06320 4.06918 4.08142 4.08713 4.09616 4.09994 4.10312 4.10697 4.11199 4.13405 4.13795 4.14187 4.14748 4.14811 4.15172 4.16609 4.16952 4.17297 4.17625 4.18408 4.18436 4.19851 4.20176 4.20682 4.22053 4.22303 4.22358 4.23257 4.23333 4.23689 4.23803 4.24187 4.24325 4.25037 4.25172 4.25480 4.26039 4.26476 4.26667 4.26709 4.27390 4.27857 4.28514 4.28658 4.29032 4.29369 4.29747 4.29779 4.30949 4.31104 4.32105 4.33144 4.33709 4.33790 4.34168 4.34668 4.34878 4.35633 4.35884 4.36745 4.36762 4.37387 4.37754 4.37907 4.38045 4.38244 4.38493 4.39644 4.39774 4.39935 4.40175 4.40865 4.40928 4.41768 4.41891 4.42025 4.42427 4.42608 4.43098 4.43651 4.43726 4.44634 4.44636 4.45507 4.46159 4.48419 4.49683 4.50037 4.51261 4.51352 4.52164 4.52327 4.53421 4.53637 4.53742 4.54478 4.55040 4.55831 4.56244 4.57041 4.57808 4.60333 4.60942 4.60977 4.61810 4.62561 4.62980 4.63204 4.63617 4.64636 4.64884 4.65832 4.65994 4.67583 4.68038 4.68889 4.69234 4.70309 4.70756 4.70990 4.72405 4.74406 4.76109 4.78265 4.78903 4.79689 4.79781 4.80648 4.81960 4.82231 4.82841 4.84485 4.84620 4.86806 4.87372 4.88399 4.89023 4.89623 4.90018 4.90178 4.90313 4.92820 4.93119 4.93362 4.94361 4.95980 4.96384 4.98480 4.98592 4.99548 5.00061 5.00282 5.00390 5.01223 5.03686 5.03854 5.04041 5.05147 5.05647 5.06250 5.07648 5.11044 5.12651 5.12992 5.13407 5.15534 5.16258 5.17583 5.17856 5.19280 5.19591 5.21812 5.21865 5.23173 5.24088 5.26757 5.26990 5.27376 5.30792 5.30911 5.31866 5.33389 5.33694 5.33957 5.35062 5.35900 5.36646 5.38139 5.38498 5.41929 5.42543 5.44458 5.45239 5.46958 5.49184 5.51014 5.51417 5.51548 5.52757 5.53166 5.57368 5.58741 5.62907 5.63100 5.64015 5.67299 5.68154 5.70001 5.73443 5.73642 5.74871 5.77720 5.80190 5.82250 5.82728 5.89731 5.91748 5.94251 5.95300 6.00475 6.01361 6.03659 6.04781 6.20439 6.23258 6.30566 6.35160 6.55926 6.61052 6.69663 6.99060 7.03724 7.28086 7.41206 7.56774 22.08469 22.09065 22.53580 22.55273 22.68830 22.69058 22.75122 22.75266 22.75545 22.75816 22.76425 22.76870 22.78626 22.78726 22.82315 22.82476 22.84556 22.85051 22.92614 22.94192 22.98501 22.99390 23.03107 23.03138 23.06334 23.07753 23.08673 23.09166 23.11864 23.12124 23.21316 23.21715 23.24135 23.25159 23.29676 23.30641 23.33218 23.35099 23.52313 23.52940 23.81813 23.82241 24.17467 24.17809 44.82276 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 67 68 69 70 71 O C C H C C C H C C H C H C C C H C C C H C C C H C H C H C H C C C C H C C C H C C H C H C C C H C C C H C C C H C H C H C H C C H H H H H H -0.443196 0.136514 -0.259471 0.155433 0.207456 0.038696 -0.218904 0.126817 -0.114958 -0.105078 0.119075 -0.173399 0.112765 0.131041 -0.218316 -0.241858 0.096656 0.185679 0.121042 -0.220859 0.095358 -0.229192 0.150423 -0.170121 0.112025 -0.113566 0.119200 -0.090591 0.120048 -0.260499 0.162929 -0.051113 0.168026 0.136514 -0.259471 0.155433 0.207456 0.038696 -0.218904 0.126817 -0.114958 -0.105078 0.119075 -0.173399 0.112765 0.131041 -0.218316 -0.241858 0.096656 0.185679 0.121042 -0.220859 0.095358 -0.229192 0.150423 -0.170121 0.112025 -0.113566 0.119200 -0.090591 0.120048 -0.260499 0.162929 -0.051113 0.168026 0.106235 0.104988 0.119118 0.106235 0.119118 0.104988 -0.00000 1-A. 0.0000 -0.0000 -0.9914 0.9914 -235.3122 -225.6927 -254.9713 -8.6794 -0.0000 0.0000 3.3466 12.9661 -16.3126 -8.6794 -0.0000 0.0000 0.0000 0.0000 14.4632 -0.0000 -0.0000 -57.9376 -0.0000 0.0000 -54.8482 -69.9691 -14165.4639 -11811.7246 -5968.5119 -741.3520 -0.0000 -686.1671 0.0000 0.0000 0.0000 -4312.7469 -2906.9660 -3153.0850 -0.0000 0.0000 -114.5110 (B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|(B)|(B)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(A)|(B)|(A)|(A)|(A)|(B)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(A)|(B)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(A)|(B)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(B)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(B)|(A)|(B)|(A)|(A)|(A)|(A)|(B)|(B)|(A)|(B)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(B)|(A)|(A)|(A)|(B)|(B)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(A)|(A)|(B)|(B)|(B)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(B)|(B)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(B)|(B)|(A)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A) (A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B) GINC-LAME1 STEREO2 2022-10-25T00:00:00.000 0 opt 0 1 Version=ES64L-G16RevA.03 State=1-A HF=-1767.6357852 RMSD=4.919e-09 Dipole=0.,0.,-0.3900462 Quadrupole=2.4880813,9.6399468,-12.1280281,-6.4529368,0.,0. PG=C02 [C2(O1),X(C44H26)] 0 0. 0. 1.567495 0 0.548203 1.040846 0.852862 0 1.666931 0.762848 0.117803 0 2.033561 -0.26185 0.143847 0 2.325706 1.749148 -0.650506 0 3.526912 1.436697 -1.40933 0 4.11601 0.149103 -1.419462 0 3.674764 -0.662335 -0.840216 0 5.255086 -0.108657 -2.152971 0 5.861179 0.911088 -2.911682 0 6.762808 0.699644 -3.4903 0 5.311578 2.173908 -2.917636 0 5.77244 2.975584 -3.500117 0 4.143615 2.459578 -2.171985 0 3.56829 3.771268 -2.167643 0 2.448659 4.051958 -1.451894 0 2.062725 5.069039 -1.482275 0 1.783384 3.049257 -0.664686 0 0.590496 3.338735 0.099214 0 0. 4.646329 0.038402 0 0.458124 5.416942 -0.577612 0 -1.135376 4.95227 0.71159 0 -1.780938 3.990912 1.549355 0 -2.952104 4.348382 2.257812 0 -3.350926 5.357632 2.128635 0 -3.575068 3.453526 3.0971 0 -4.479033 3.738086 3.639485 0 -3.022551 2.171204 3.258586 0 -3.492767 1.456711 3.937551 0 -1.88325 1.798621 2.575016 0 -1.47646 0.807353 2.740634 0 -1.228987 2.686123 1.677538 0 -0.036435 2.347331 0.898826 0 -0.548203 -1.040846 0.852862 0 -1.666931 -0.762848 0.117803 0 -2.033561 0.26185 0.143847 0 -2.325706 -1.749148 -0.650506 0 -3.526912 -1.436697 -1.40933 0 -4.11601 -0.149103 -1.419462 0 -3.674764 0.662335 -0.840216 0 -5.255086 0.108657 -2.152971 0 -5.861179 -0.911088 -2.911682 0 -6.762808 -0.699644 -3.4903 0 -5.311578 -2.173908 -2.917636 0 -5.77244 -2.975584 -3.500117 0 -4.143615 -2.459578 -2.171985 0 -3.56829 -3.771268 -2.167643 0 -2.448659 -4.051958 -1.451894 0 -2.062725 -5.069039 -1.482275 0 -1.783384 -3.049257 -0.664686 0 -0.590496 -3.338735 0.099214 0 0. -4.646329 0.038402 0 -0.458124 -5.416942 -0.577612 0 1.135376 -4.95227 0.71159 0 1.780938 -3.990912 1.549355 0 2.952104 -4.348382 2.257812 0 3.350926 -5.357632 2.128635 0 3.575068 -3.453526 3.0971 0 4.479033 -3.738086 3.639485 0 3.022551 -2.171204 3.258586 0 3.492767 -1.456711 3.937551 0 1.88325 -1.798621 2.575016 0 1.47646 -0.807353 2.740634 0 1.228987 -2.686123 1.677538 0 0.036435 -2.347331 0.898826 0 -1.570152 5.951271 0.630087 0 4.052335 4.555594 -2.754477 0 5.688515 -1.110847 -2.143086 0 1.570152 -5.951271 0.630087 0 -5.688515 1.110847 -2.143086 0 -4.052335 -4.555594 -2.754477