Gaussian 09 11-Jun-2019 Gaussian 09 11-Jun-2009 EM64L-G09RevA.02 267 C1[X(C44H37N8NiO)] UTPSSh Gen SP #p gen scrf=(smd,solvent=h2o) pseudo=read scf=xqc utpssh IOp(3/124=30) guess=read 715.2172000000005 4 2 AuxInfo=1/1/N:43,69,84,44,17,4,15,8,7,16,3,18,27,39,60,61,75,76,28,40,31,35,63,64,78,79,32,36,25,59,74,26,21,2,13,12,11,14,1,22,23,58,73,24,53,52,51,54,55,67,82,56;57;90/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)(45,46,47,48)(49,50,51,52);;/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3,34.3,35.3,36.3,37.3,38.3,39.3,40.3,41.3,42.3,43.3,44.3,45-1,46-1,47-1,48-1;;/rA:91C3C3C3C3HHC3C3HHC3C3C3C3C3C3C3C3HHC3C3C3C3C3C3C3C3HHC3C3HHC3C3HHC3C3HHCCHHHHHHNNNNNNNiC3C3C3C3HC3C3HHNHCHHHC3C3C3C3HC3C3HHNHCHHHHHOH/rB:;s1;s2;s3;s4;s3;s4;s7;s8;s7;s8;;;s13;s14;s15;s16;s17;s18;s17;s18;s2s21;s1s22;s23;s24;s25;s26;s27;s28;s27;s28;s31;s32;;;s35;s36;s25s35;s26s36;s39;s40;;;s43;s44;s43;s44;s43;s44;s1s11;s2s12;s13s21;s14s22;s31s35s43;s32s36s44;s51s52s53s54;s11s13;s58;s59;s59;s60;s60;s61;s61;s63;s63s64;s64;s67;s69;s69;s69;s12s14;s73;s74;s74;s75;s75;s76;s76;s78;s78s79;s79;s82;s84;s84;s84;s16;s15;s57;s90;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /home/support/apps/apps/gaussian/pgi/17.4/g09/l1.exe /tmp/Gau-147639.inp -scrdir=/tmp/ chk=tpssh-Ni-34-OH-LS-freq.chk nprocshared=10 mem=20GB #p gen scrf=(smd,solvent=h2o) pseudo=read scf=xqc utpssh IOp(3/124=30) 1/38=1/1 2/12=2,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=32201,72=1,74=-35,116=2,124=30/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=1/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 tpssh-Ni-34-OHvac-LS Displacement FF - From job bb with 3 YES 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 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 12 12 12 12 1 1 12 12 1 1 12 12 12 12 12 12 12 12 1 1 12 12 12 12 12 12 12 12 1 1 12 12 1 1 12 12 1 1 12 12 1 1 12 12 1 1 1 1 1 1 14 14 14 14 14 14 58 12 12 12 12 1 12 12 1 1 14 1 12 1 1 1 12 12 12 12 1 12 12 1 1 14 1 12 1 1 1 1 1 16 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 57.9353471 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 0 0 0 0 1 1 0 0 1 1 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 1 1 1 1 2 2 2 2 2 2 0 0 0 0 0 1 0 0 1 1 2 1 0 1 1 1 0 0 0 0 1 0 0 1 1 2 1 0 1 1 1 1 1 0 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 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/support/apps/apps/gaussian/pgi/17.4/g09/l101.exe) 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 58311 NPrTT= 317490 LenC2= 34522 LenP2D= 99583. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 992 RedAO= T NBF= 992 NBsUse= 992 1.00D-06 NBFU= 992 (5D, 7F) 57 lanl2dz F 1 1.0 3.1300000000e+00 1.0000000000e+00 1 2 3 4 7 8 11 12 13 14 15 16 17 18 21 22 23 24 25 26 27 28 31 32 35 36 39 40 43 44 58 59 60 61 63 64 69 73 74 75 76 78 79 84 6-31g(d) 5 6 9 10 19 20 29 30 33 34 37 38 41 42 45 46 47 48 49 50 62 65 66 68 70 71 72 77 80 81 83 85 86 87 88 89 91 6-31g(d,p) 90 6-31+g(d) 51 52 53 54 55 56 67 82 6-31+g(d) 0.10000e-02 0.10000e-05 F 1 796 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 1 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 6 No pseudopotential on this center. 36 6 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 6 No pseudopotential on this center. 40 6 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 1 No pseudopotential on this center. 43 6 No pseudopotential on this center. 44 6 No pseudopotential on this center. 45 1 No pseudopotential on this center. 46 1 No pseudopotential on this center. 47 1 No pseudopotential on this center. 48 1 No pseudopotential on this center. 49 1 No pseudopotential on this center. 50 1 No pseudopotential on this center. 51 7 No pseudopotential on this center. 52 7 No pseudopotential on this center. 53 7 No pseudopotential on this center. 54 7 No pseudopotential on this center. 55 7 No pseudopotential on this center. 56 7 No pseudopotential on this center. 57 28 18 D and up 1 2 2 469.9324331 85.4236411 21.2674984 -10.00000000 -69.40848050 -12.09510200 0.00000000 0.00000000 0.00000000 S - D 0 1 2 2 162.1686097 176.5333232 68.9562010 13.5792838 3.00000000 22.02536180 443.01810880 145.56964110 0.00000000 0.00000000 0.00000000 0.00000000 P - D 0 1 2 2 69.0181506 275.5955596 47.1315453 12.9874075 5.00000000 4.98828240 256.69458530 78.47544500 0.00000000 0.00000000 0.00000000 0.00000000 58 6 No pseudopotential on this center. 59 6 No pseudopotential on this center. 60 6 No pseudopotential on this center. 61 6 No pseudopotential on this center. 62 1 No pseudopotential on this center. 63 6 No pseudopotential on this center. 64 6 No pseudopotential on this center. 65 1 No pseudopotential on this center. 66 1 No pseudopotential on this center. 67 7 No pseudopotential on this center. 68 1 No pseudopotential on this center. 69 6 No pseudopotential on this center. 70 1 No pseudopotential on this center. 71 1 No pseudopotential on this center. 72 1 No pseudopotential on this center. 73 6 No pseudopotential on this center. 74 6 No pseudopotential on this center. 75 6 No pseudopotential on this center. 76 6 No pseudopotential on this center. 77 1 No pseudopotential on this center. 78 6 No pseudopotential on this center. 79 6 No pseudopotential on this center. 80 1 No pseudopotential on this center. 81 1 No pseudopotential on this center. 82 7 No pseudopotential on this center. 83 1 No pseudopotential on this center. 84 6 No pseudopotential on this center. 85 1 No pseudopotential on this center. 86 1 No pseudopotential on this center. 87 1 No pseudopotential on this center. 88 1 No pseudopotential on this center. 89 1 No pseudopotential on this center. 90 8 No pseudopotential on this center. 91 1 No pseudopotential on this center. Raffenetti 2 on 992 1841 1050 190 189 7271.4729940945 992 A IExCor= 2523 DFT=T Ex+Corr=TPSSh ExCW=0 ScaHFX= 0.100000 ScaDFX= 0.900000 0.900000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 91 91 91 7.50e-01 80 T PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 C44H37N8NiO(4+,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 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 0 715.2172000000005 AuxInfo=1/1/N:43,69,84,44,17,4,15,8,7,16,3,18,27,39,60,61,75,76,28,40,31,35,63,64,78,79,32,36,25,59,74,26,21,2,13,12,11,14,1,22,23,58,73,24,53,52,51,54,55,67,82,56;57;90/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)(45,46,47,48)(49,50,51,52);;/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3,34.3,35.3,36.3,37.3,38.3,39.3,40.3,41.3,42.3,43.3,44.3,45-1,46-1,47-1,48-1;;/rA:91C3C3C3C3HHC3C3HHC3C3C3C3C3C3C3C3HHC3C3C3C3C3C3C3C3HHC3C3HHC3C3HHC3C3HHCCHHHHHHNNNNNNNiC3C3C3C3HC3C3HHNHCHHHC3C3C3C3HC3C3HHNHCHHHHHOH/rB:;s1;s2;s3;s4;s3;s4;s7;s8;s7;s8;;;s13;s14;s15;s16;s17;s18;s17;s18;s2s21;s1s22;s23;s24;s25;s26;s27;s28;s27;s28;s31;s32;;;s35;s36;s25s35;s26s36;s39;s40;;;s43;s44;s43;s44;s43;s44;s1s11;s2s12;s13s21;s14s22;s31s35s43;s32s36s44;s51s52s53s54;s11s13;s58;s59;s59;s60;s60;s61;s61;s63;s63s64;s64;s67;s69;s69;s69;s12s14;s73;s74;s74;s75;s75;s76;s76;s78;s78s79;s79;s82;s84;s84;s84;s16;s15;s57;s90;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.0446364 0.0446126 0.0230473 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 5966 NPtTot= 765838 NUsed= 808796 NTot= 808828 NSgBfM= 929 929 929 929 929 NAtAll= 91 91. 1 Alpha Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) open 1 1 1 -2381.28999259283 -2381.28999259287 -0.000000000042 -2381.28999259280 0.000000000071 -2381.28999259291 -0.000000000113 -2381.28999259 4 0.2134e-08 2.0343 1.4883 2.302252382534e+03 -1.996076154757e+04 8.005871671586e+03 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 807964 words used for storage of precomputed grid. IEnd= 4139317 IEndB= 4139317 NGot= 2684354560 MDV= 2681323018 LenX= 2681323018 LenY= 2680219468 Fock matrices will be formed incrementally for 20 cycles. 1.4883 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 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 C C C C H H C C H H C C C C C C C C H H C C C C C C C C H H C C H H C C H H C C H H C C H H H H H H N N N N N N Ni C C C C H C C H H N H C H H H C C C C H C C H H N H C H H H H H O H 13 13 13 13 1 1 13 13 1 1 13 13 13 13 13 13 13 13 1 1 13 13 13 13 13 13 13 13 1 1 13 13 1 1 13 13 1 1 13 13 1 1 13 13 1 1 1 1 1 1 14 14 14 14 14 14 61 13 13 13 13 1 13 13 1 1 14 1 13 1 1 1 13 13 13 13 1 13 13 1 1 14 1 13 1 1 1 1 1 17 1 0.01508 0.01557 0.00246 0.00274 0.00002 -0.00002 0.00296 0.00261 -0.00004 -0.00000 0.01556 0.01570 0.01598 0.01586 0.00331 0.00374 0.00342 0.00364 0.00016 0.00018 0.01557 0.01579 -0.03077 -0.03099 0.00766 0.00708 -0.00671 -0.00679 0.00029 0.00020 0.00052 -0.00008 -0.00017 -0.00017 0.00054 -0.00008 -0.00018 -0.00016 -0.00673 -0.00678 0.00030 0.00019 0.00031 0.00016 -0.00015 -0.00013 -0.00036 -0.00014 -0.00005 -0.00000 0.05206 0.05084 0.08182 0.08744 -0.00226 -0.00107 0.00000 -0.03092 0.00756 -0.00674 -0.00669 0.00028 0.00041 0.00043 0.00028 -0.00017 -0.00205 -0.00017 0.00028 -0.00011 -0.00033 -0.00006 -0.03070 0.00749 -0.00679 -0.00662 0.00027 0.00037 0.00041 0.00027 -0.00017 -0.00199 -0.00017 0.00027 -0.00011 -0.00032 -0.00006 0.00016 0.00019 0.05395 -0.00090 16.95650 17.50141 2.76701 3.07840 0.08608 -0.09907 3.32986 2.93473 -0.16351 -0.01603 17.49713 17.64826 17.96850 17.82620 3.71880 4.20160 3.84969 4.09340 0.71982 0.80605 17.49828 17.75024 -34.59041 -34.83964 8.61003 7.95534 -7.54635 -7.63638 1.31850 0.89840 0.58766 -0.09108 -0.77325 -0.74147 0.60743 -0.08996 -0.79616 -0.73606 -7.57013 -7.61933 1.32006 0.86583 0.34499 0.17584 -0.67514 -0.56325 -1.59093 -0.64252 -0.20151 -0.01692 16.82098 16.42736 26.43717 28.25196 -0.73050 -0.34551 -0.00111 -34.75543 8.49753 -7.57731 -7.52644 1.23829 0.46421 0.48679 1.24454 -0.78023 -0.66130 -0.77379 0.31489 -0.49686 -1.48252 -0.26363 -34.51355 8.42112 -7.63786 -7.44315 1.20945 0.41975 0.45806 1.22330 -0.77847 -0.64338 -0.76130 0.30677 -0.46982 -1.44228 -0.27082 0.73630 0.86826 -32.70679 -4.03074 6.05050 6.24494 0.98734 1.09845 0.03072 -0.03535 1.18818 1.04718 -0.05834 -0.00572 6.24341 6.29734 6.41161 6.36083 1.32696 1.49923 1.37367 1.46063 0.25685 0.28762 6.24382 6.33373 -12.34272 -12.43165 3.07227 2.83866 -2.69273 -2.72485 0.47048 0.32057 0.20969 -0.03250 -0.27591 -0.26457 0.21674 -0.03210 -0.28409 -0.26264 -2.70121 -2.71877 0.47103 0.30895 0.12310 0.06275 -0.24091 -0.20098 -0.56768 -0.22927 -0.07190 -0.00604 6.00215 5.86169 9.43344 10.08100 -0.26066 -0.12329 -0.00040 -12.40160 3.03213 -2.70377 -2.68562 0.44185 0.16564 0.17370 0.44408 -0.27841 -0.23597 -0.27611 0.11236 -0.17729 -0.52900 -0.09407 -12.31529 3.00486 -2.72538 -2.65590 0.43156 0.14978 0.16345 0.43650 -0.27778 -0.22958 -0.27165 0.10946 -0.16764 -0.51464 -0.09663 0.26273 0.30982 -11.67060 -1.43827 5.65608 5.83784 0.92297 1.02684 0.02871 -0.03305 1.11072 0.97892 -0.05454 -0.00535 5.83641 5.88683 5.99365 5.94618 1.24046 1.40150 1.28412 1.36541 0.24011 0.26887 5.83680 5.92084 -11.53812 -11.62125 2.87200 2.65362 -2.51719 -2.54722 0.43981 0.29967 0.19602 -0.03038 -0.25793 -0.24733 0.20262 -0.03001 -0.26557 -0.24552 -2.52513 -2.54153 0.44032 0.28881 0.11508 0.05866 -0.22520 -0.18788 -0.53068 -0.21432 -0.06722 -0.00564 5.61088 5.47958 8.81849 9.42384 -0.24367 -0.11525 -0.00037 -11.59317 2.83447 -2.52752 -2.51055 0.41305 0.15484 0.16237 0.41513 -0.26026 -0.22059 -0.25811 0.10504 -0.16574 -0.49452 -0.08794 -11.51248 2.80898 -2.54772 -2.48277 0.40343 0.14001 0.15279 0.40805 -0.25967 -0.21461 -0.25394 0.10233 -0.15672 -0.48109 -0.09034 0.24560 0.28962 -10.90981 -1.34451 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 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 -0.018723 -0.019575 -0.004540 -0.005251 0.001977 0.001966 -0.009398 -0.009449 -0.002649 -0.002620 -0.029199 -0.030088 -0.019297 -0.019446 -0.001324 -0.001147 0.001790 0.002177 0.003189 0.003269 -0.000658 -0.001077 0.109580 0.110387 -0.001397 0.000800 0.000932 -0.001146 0.002134 0.001421 -0.001655 -0.001230 0.000308 0.000267 -0.003102 -0.002115 0.000169 0.000344 0.007712 0.004067 0.001583 0.001883 0.000205 0.000249 0.000184 0.000214 0.000109 0.000193 0.000132 0.000178 0.092278 0.090707 0.150650 0.175273 0.010536 0.005067 0.295332 0.099183 0.001603 -0.005567 -0.012473 -0.001056 0.001705 0.002924 -0.000943 -0.000147 -0.008852 -0.000090 -0.000274 -0.000104 -0.000062 -0.000031 0.098457 0.001693 -0.005399 -0.012302 -0.001025 0.001714 0.002916 -0.000910 -0.000145 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0.16350 0.16545 0.16588 0.16636 0.16854 0.17114 0.17465 0.17555 0.17747 0.17855 0.17972 0.18474 0.18638 0.18767 0.18896 0.19059 0.19468 0.19566 0.20187 0.20401 0.20558 0.20659 0.20951 0.21205 0.21263 0.21575 0.21873 0.22169 0.22747 0.22843 0.22947 0.23066 0.23160 0.23203 0.23392 0.23611 0.24613 0.24954 0.25007 0.25595 0.25690 0.25776 0.26028 0.26039 0.26606 0.27279 0.27540 0.27599 0.27638 0.28207 0.28713 0.28830 0.29229 0.29558 0.29646 0.30068 0.30285 0.30616 0.30681 0.31312 0.31419 0.31828 0.32224 0.32320 0.32439 0.32779 0.33286 0.33454 0.33512 0.33943 0.34299 0.34401 0.36730 0.36962 0.37090 0.38541 0.39810 0.41064 0.43108 0.43784 0.43970 0.44227 0.44348 0.44628 0.44699 0.45180 0.45419 0.45726 0.46007 0.46228 0.46784 0.46937 0.47556 0.47768 0.49608 0.49705 0.49789 0.50437 0.50651 0.50929 0.51498 0.52785 0.52918 0.53163 0.53797 0.54017 0.54147 0.54588 0.54789 0.55174 0.55461 0.55737 0.55916 0.56376 0.56653 0.56672 0.57088 0.57382 0.57643 0.57849 0.57891 0.58110 0.58364 0.58609 0.58755 0.58926 0.58985 0.59321 0.59591 0.60116 0.60704 0.60916 0.61333 0.62030 0.62297 0.62718 0.62974 0.63231 0.64684 0.65361 0.65654 0.66121 0.66209 0.66393 0.66698 0.66959 0.67394 0.67632 0.67986 0.68192 0.68627 0.69116 0.69360 0.69578 0.70195 0.70419 0.70586 0.70739 0.71831 0.71969 0.72114 0.72572 0.72723 0.73046 0.73251 0.73586 0.73807 0.74049 0.74308 0.74606 0.74807 0.75897 0.76232 0.76578 0.76595 0.76926 0.77339 0.77381 0.77832 0.78002 0.78273 0.78569 0.78764 0.78937 0.79202 0.79475 0.80253 0.80494 0.80697 0.80868 0.81014 0.81463 0.81689 0.81879 0.81947 0.82229 0.82656 0.82742 0.82815 0.83140 0.83296 0.83658 0.83901 0.84300 0.84563 0.84656 0.85264 0.85464 0.85757 0.85914 0.86119 0.86675 0.86719 0.86897 0.87549 0.87878 0.88037 0.88085 0.88153 0.88276 0.88670 0.88910 0.89212 0.89442 0.89690 0.90256 0.90759 0.91648 0.92577 0.92681 0.93042 0.93304 0.93705 0.94125 0.94320 0.95082 0.95147 0.95868 0.96632 0.97027 0.97655 0.98064 0.99109 0.99237 1.00155 1.00691 1.01331 1.01469 1.01977 1.02531 1.02810 1.03082 1.03414 1.03551 1.03673 1.03872 1.04648 1.04845 1.05180 1.05440 1.06139 1.06342 1.06950 1.07141 1.07557 1.08403 1.08862 1.08961 1.10455 1.10786 1.11323 1.11686 1.12285 1.12617 1.12818 1.13324 1.13645 1.14871 1.15539 1.16349 1.16597 1.16703 1.16936 1.17297 1.17457 1.17740 1.18461 1.19246 1.19495 1.19938 1.20054 1.20272 1.20382 1.20634 1.20917 1.21114 1.21364 1.21442 1.21708 1.22010 1.22246 1.22380 1.23052 1.23276 1.23620 1.24117 1.24241 1.24530 1.25137 1.25270 1.25613 1.26063 1.26591 1.27092 1.27733 1.28096 1.28544 1.28914 1.30217 1.30922 1.31376 1.31422 1.32073 1.32228 1.32393 1.32867 1.33186 1.33598 1.33702 1.33911 1.34371 1.34737 1.34905 1.35160 1.35186 1.35333 1.35382 1.35537 1.35582 1.35697 1.35765 1.36170 1.37685 1.37766 1.39110 1.39743 1.40316 1.40883 1.41114 1.41525 1.42431 1.43063 1.43966 1.44211 1.45032 1.45872 1.46285 1.46644 1.46678 1.48748 1.49147 1.49719 1.50657 1.51324 1.52347 1.52703 1.52807 1.53365 1.54093 1.54638 1.55948 1.56799 1.57165 1.60037 1.60495 1.62033 1.63379 1.63915 1.66052 1.66510 1.67204 1.67565 1.68437 1.68523 1.68918 1.69308 1.69793 1.70566 1.70965 1.72939 1.73006 1.73241 1.73584 1.73823 1.74010 1.74141 1.74436 1.74854 1.75699 1.75861 1.76719 1.76928 1.77261 1.77546 1.77788 1.78854 1.80038 1.80094 1.80810 1.81137 1.81843 1.83123 1.83340 1.83464 1.84840 1.85566 1.85973 1.86015 1.86052 1.86114 1.86327 1.86793 1.87788 1.88240 1.88306 1.88757 1.89486 1.89643 1.89781 1.90455 1.90735 1.91003 1.91437 1.91659 1.92031 1.92589 1.93114 1.93285 1.93480 1.93728 1.93856 1.94139 1.94301 1.94554 1.94798 1.94953 1.95194 1.95513 1.95988 1.96254 1.96321 1.96521 1.96933 1.97914 1.98027 1.98968 1.99451 2.00073 2.01477 2.01823 2.01900 2.01949 2.02246 2.03863 2.04969 2.05755 2.06023 2.06209 2.06342 2.06407 2.06532 2.06830 2.06952 2.07137 2.07491 2.07613 2.07788 2.07900 2.08017 2.08115 2.08272 2.08624 2.09192 2.10253 2.10355 2.10450 2.10596 2.10878 2.11411 2.11570 2.13065 2.13142 2.13394 2.13614 2.13743 2.14160 2.14865 2.15466 2.16665 2.17299 2.18568 2.18861 2.19020 2.19571 2.19796 2.19932 2.20332 2.21894 2.21962 2.23142 2.24052 2.24422 2.24628 2.24827 2.25433 2.26420 2.26529 2.26769 2.27085 2.27403 2.28139 2.28500 2.30249 2.30885 2.31148 2.31345 2.33752 2.34399 2.34778 2.34997 2.35178 2.35265 2.35375 2.36218 2.36737 2.36862 2.37046 2.37395 2.38213 2.39546 2.40047 2.40605 2.40794 2.41000 2.41146 2.41215 2.41536 2.41998 2.42315 2.42937 2.42990 2.43130 2.43227 2.43777 2.44243 2.44467 2.45039 2.45183 2.45353 2.45735 2.47589 2.47786 2.47924 2.48556 2.48749 2.49008 2.49169 2.49657 2.50296 2.50476 2.51047 2.51064 2.51330 2.52008 2.52532 2.52701 2.53106 2.53131 2.53346 2.54187 2.54440 2.54771 2.56406 2.57109 2.57200 2.57996 2.58597 2.58842 2.59401 2.59675 2.60056 2.60254 2.60549 2.60565 2.61743 2.62167 2.62724 2.62861 2.63119 2.63300 2.63785 2.64028 2.64176 2.64421 2.64799 2.65246 2.66289 2.67107 2.67325 2.68900 2.68966 2.69430 2.69896 2.70419 2.71041 2.71173 2.71762 2.71907 2.72121 2.72505 2.73336 2.73556 2.74006 2.74220 2.74698 2.75500 2.75761 2.75793 2.75991 2.76315 2.76839 2.76965 2.77077 2.79058 2.79404 2.81932 2.82180 2.82576 2.82944 2.83529 2.84093 2.84925 2.85556 2.86221 2.86355 2.86548 2.87153 2.87566 2.87720 2.89048 2.89679 2.90500 2.90773 2.91096 2.92717 2.93495 2.95231 2.95692 2.95823 2.98187 2.98580 3.00286 3.00638 3.02634 3.03687 3.04300 3.06197 3.07123 3.07225 3.07350 3.07626 3.09388 3.10272 3.11536 3.13165 3.13354 3.15580 3.20964 3.21025 3.21061 3.21097 3.22937 3.25344 3.26103 3.26202 3.26321 3.27368 3.28499 3.28554 3.28581 3.28808 3.31149 3.31251 3.32228 3.32753 3.32859 3.33810 3.35691 3.38139 3.38318 3.38404 3.39348 3.39591 3.41054 3.43118 3.43522 3.45663 3.46427 3.46430 3.46624 3.48044 3.48062 3.48079 3.48728 3.55529 3.55707 3.55812 3.55900 3.58871 3.79386 3.80890 3.80942 3.82859 3.88530 3.88572 3.88604 3.88642 7.54309 7.57388 7.57659 7.57772 7.60542 7.60809 7.61667 14.38219 2-A. Mulliken atomic 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 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 C C C C H H C C H H C C C C C C C C H H C C C C C C C C H H C C H H C C H H C C H H C C H H H H H H N N N N N N Ni C C C C H C C H H N H C H H H C C C C H C C H H N H C H H H H H O H 0.232448 0.222185 -0.166461 -0.168052 0.190855 0.193544 -0.169375 -0.166335 0.193106 0.193354 0.224631 0.221232 0.223261 0.224088 -0.172826 -0.173232 -0.172948 -0.171366 0.191985 0.190390 0.221029 0.233238 0.019590 -0.002675 -0.027223 -0.044560 -0.117527 -0.107720 0.221823 0.218144 0.111477 0.109805 0.233544 0.234348 0.112602 0.116842 0.233459 0.233558 -0.118344 -0.109675 0.220074 0.221147 -0.239217 -0.239961 0.200030 0.205067 0.215904 0.215000 0.198825 0.195853 -0.364233 -0.372015 -0.354505 -0.349756 -0.303567 -0.306274 0.116071 0.015182 -0.031029 -0.116370 -0.115878 0.220350 0.113027 0.111543 0.221149 0.233123 -0.303729 0.233645 -0.239463 0.198718 0.216040 0.200392 0.015727 -0.031486 -0.115219 -0.116613 0.220080 0.113182 0.111420 0.221096 0.233245 -0.303957 0.233801 -0.239271 0.198481 0.216000 0.200579 0.192147 0.191750 -0.834187 0.365866 4.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 7 8 11 12 13 14 15 16 17 18 21 22 23 24 25 26 27 28 31 32 35 36 39 40 43 44 51 52 53 54 55 56 57 58 59 60 61 63 64 67 69 73 74 75 76 78 79 82 84 90 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 N N N N N N Ni C C C C C C N C C C C C C C N C O 0.232448 0.222185 0.024394 0.025492 0.023731 0.027019 0.224631 0.221232 0.223261 0.224088 0.018923 0.018915 0.019037 0.019023 0.221029 0.233238 0.019590 -0.002675 -0.027223 -0.044560 0.104296 0.110424 0.345021 0.344153 0.346060 0.350399 0.101730 0.111471 0.375542 0.375959 -0.364233 -0.372015 -0.354505 -0.349756 -0.303567 -0.306274 0.116071 0.015182 -0.031029 0.103980 0.105271 0.346150 0.345189 -0.303729 0.375687 0.015727 -0.031486 0.104861 0.104482 0.346427 0.345221 -0.303957 0.375789 -0.468321 4.00000 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 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 C C C C H H C C H H C C C C C C C C H H C C C C C C C C H H C C H H C C H H C C H H C C H H H H H H N N N N N N Ni C C C C H C C H H N H C H H H C C C C H C C H H N H C H H H H H O H 0.063258 0.063281 0.007225 0.008659 0.000011 0.000080 0.008755 0.007807 0.000061 0.000108 0.062135 0.063917 0.059323 0.059504 0.004532 0.006092 0.005751 0.006125 0.000428 0.000419 0.057719 0.059422 -0.210784 -0.212016 0.026256 0.021718 -0.016021 -0.010392 0.000619 0.000357 0.004401 0.002181 -0.000380 -0.000349 0.004584 0.002168 -0.000379 -0.000337 -0.015935 -0.010076 0.000582 0.000360 0.000589 0.000284 -0.000259 -0.000220 -0.000692 -0.000284 -0.000097 -0.000007 -0.081509 -0.085280 -0.040937 -0.039186 -0.009701 -0.004700 1.488912 -0.211353 0.025477 -0.014967 -0.014916 0.000554 0.004114 0.004047 0.000570 -0.000385 -0.008797 -0.000361 0.000536 -0.000186 -0.000642 -0.000124 -0.210174 0.025132 -0.014611 -0.014677 0.000533 0.003996 0.003918 0.000569 -0.000384 -0.008562 -0.000354 0.000522 -0.000175 -0.000626 -0.000126 0.000445 0.000500 0.072492 -0.000065 1.00000 0.8672 -1.2576 -6.6519 6.8251 294.9289 294.4742 -283.8044 -0.0927 1.2100 2.5863 193.0626 192.6080 -385.6706 -0.0927 1.2100 2.5863 -6.6207 -12.2916 -32.8635 -28.2270 8.5601 29.6737 34.7322 -0.8619 -102.0414 -73.5642 6733.4475 6876.5348 -1212.1885 6986.4688 -249.4244 -6989.8812 -142.4402 -10.6580 -3.4233 -4890.0048 -3902.1011 -4024.3408 348.6767 255.6210 45.9271 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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) GINC-DALTON-N02 CRAIGMI 2019-06-11T00:00:00.000+01:00 0 tpssh-Ni-34-OHvac-LS Displacement FF - From job bbwith 3 YES 4 2 Version=EM64L-G09RevA.02 State=2-A HF=-2381.2899926 S2=1.488313 S2-1=0. S2A=0.805206 RMSD=2.134e-09 Dipole=-0.3411707,0.494782,-2.6170612 Quadrupole=143.5373493,143.1993418,-286.7366911,-0.0689589,-0.8996615,-1.9228363 PG=C01 [X(C44H37N8Ni1O1)] 0 -2.423041 -1.85548 0.076545 0 2.430937 1.847202 0.05504 0 -2.789203 -3.238269 0.269364 0 2.784091 3.221545 0.322421 0 -3.793929 -3.616968 0.387659 0 3.779585 3.594821 0.514847 0 -1.63033 -3.954987 0.265445 0 1.622914 3.934955 0.309284 0 -1.518374 -5.021026 0.401231 0 1.500927 4.993289 0.490278 0 -0.558001 -3.010835 0.053948 0 0.560584 2.996368 0.035069 0 1.875837 -2.445633 -0.170272 0 -1.87416 2.4346 -0.195754 0 3.248778 -2.804022 -0.447064 0 -3.258228 2.798749 -0.402183 0 3.961952 -1.642793 -0.444236 0 -3.970774 1.637365 -0.396226 0 5.017419 -1.519155 -0.640348 0 -5.038757 1.523951 -0.513211 0 3.020567 -0.581527 -0.166008 0 -3.016116 0.56885 -0.202888 0 3.352826 0.78517 -0.049781 0 -3.341006 -0.79521 -0.058347 0 4.800668 1.130024 -0.039018 0 -4.792914 -1.144329 -0.046551 0 5.661327 0.589163 0.929814 0 -5.561029 -1.053397 -1.215909 0 5.293571 -0.078637 1.698997 0 -5.119674 -0.743623 -2.155094 0 7.001801 0.929793 0.925886 0 -6.907825 -1.371709 -1.179864 0 7.706605 0.554027 1.656107 0 -7.545386 -1.323393 -2.052723 0 6.693936 2.303943 -0.962744 0 -6.773302 -1.864345 1.120181 0 7.167626 2.961621 -1.68009 0 -7.314968 -2.181106 2.001868 0 5.344272 2.002658 -0.994981 0 -5.423873 -1.563711 1.134953 0 4.7299 2.438707 -1.773032 0 -4.87559 -1.647961 2.065275 0 8.94677 2.08772 -0.019624 0 -8.945887 -2.064149 0.011357 0 9.077638 3.100357 -0.394837 0 -9.097401 -2.977935 0.583578 0 9.452416 1.375196 -0.671674 0 -9.458951 -1.228689 0.488785 0 9.326815 2.007396 0.996994 0 -9.29828 -2.191591 -1.009201 0 -1.056917 -1.733005 -0.052049 0 1.068219 1.723717 -0.107741 0 1.753282 -1.08624 -0.024574 0 -1.74433 1.073007 -0.098352 0 7.497406 1.774881 -0.009173 0 -7.492372 -1.767302 -0.024815 0 0.006225 -0.000836 0.176569 0 0.804513 -3.357067 -0.065692 0 1.137277 -4.808607 -0.102243 0 0.618512 -5.639786 -1.108505 0 1.983555 -5.382308 0.859398 0 -0.025603 -5.246822 -1.885476 0 0.950829 -6.981772 -1.131335 0 2.276511 -6.733445 0.799932 0 2.405089 -4.790843 1.66275 0 0.589785 -7.665639 -1.887356 0 1.766429 -7.508465 -0.186666 0 2.91245 -7.228946 1.521366 0 2.058794 -8.962364 -0.20782 0 3.020419 -9.130421 0.272489 0 1.268255 -9.48314 0.335234 0 2.088529 -9.293512 -1.244234 0 -0.801038 3.343279 -0.081182 0 -1.132883 4.795189 -0.074118 0 -0.62092 5.652117 -1.061863 0 -1.967534 5.343602 0.911943 0 0.017257 5.279265 -1.853613 0 -0.954253 6.994101 -1.047075 0 -2.261867 6.695486 0.890095 0 -2.379442 4.731193 1.704568 0 -0.601779 7.697548 -1.789758 0 -1.76313 7.495251 -0.082649 0 -2.889584 7.171861 1.631469 0 -2.063841 8.947601 -0.070047 0 -3.015535 9.099448 0.434464 0 -1.264676 9.463317 0.464152 0 -2.118847 9.297841 -1.099163 0 -3.638301 3.800747 -0.539709 0 3.618126 -3.800553 -0.641669 0 -0.031124 0.086447 2.145928 0 -0.518102 0.905892 2.33377