Gaussian 09 11-Jun-2019 Gaussian 09 11-Jun-2009 EM64L-G09RevA.02 159 C1[X(C25H22N4O3Ru)] UTPSSh Gen SP #p gen scrf=(smd,solvent=h2o) pseudo=read scf=xqc utpssh IOp(3/124=30) 505.36249999999967 1 4 AuxInfo=1/0/N:38,35,48,37,46,33,51,34,45,32,50,47,42,44,43,30,31;22,5,7,3,4,9,2;26,15,17,13,14,19,12;55;1/E:;2*(2,3)(4,5);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15-1,16-1,17.1;2*2.3,3.3,4.3,5.3,6.3,7-1;;/rA:55RuNC3C3C3HC3HC3HHNC3C3C3HC3HC3HHCHHHCHHHOO1C3C3C3C3HC3C3HHHC3NNC3C3C3C3HC3C3HHHO1/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s5;s7;s1;s12;s12;s13;s13;s14;s14;s15s17;s15;s17;s9;s22;s22;s22;s19;s26;s26;s26;s1;;s30;s32;s32;s33;s33;s34;s35s37;s35;s37;s38;s34;s1s42;s42;s44;s45;s43s45;s46;s46;s31s47;s48s50;s48;s51;s44;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /home/support/apps/apps/gaussian/pgi/17.4/g09/l1.exe /tmp/Gau-136861.inp -scrdir=/tmp/ chk=tpssh-Ru-5-O-LSb.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//1 5/5=2,8=3,13=1,38=5,53=1/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 tpssh-Ru-5-O-LSb. Running with charge one - from max's email. These ne 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 55 102 14 12 12 12 1 12 1 12 1 1 14 12 12 12 1 12 1 12 1 1 12 1 1 1 12 1 1 1 16 16 12 12 12 12 1 12 12 1 1 1 12 14 14 12 12 12 12 1 12 12 1 1 1 16 101.9037000 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 0 2 0 0 0 1 0 1 0 1 1 2 0 0 0 1 0 1 0 1 1 0 1 1 1 0 1 1 1 0 0 0 0 0 0 1 0 0 1 1 1 0 2 2 0 0 0 0 1 0 0 1 1 1 0 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= 22155 NPrTT= 119483 LenC2= 17101 LenP2D= 52571. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 615 RedAO= T NBF= 615 NBsUse= 615 1.00D-06 NBFU= 615 (5D, 7F) 1 lanl2dz F 1 1.0 1.2350000000e+00 1.0000000000e+00 3 4 5 7 9 13 14 15 17 19 22 26 32 33 34 35 37 38 42 45 46 47 48 50 51 6-31g(d) 6 8 10 11 16 18 20 21 23 24 25 27 28 29 36 39 40 41 49 52 53 54 6-31g(d,p) 30 31 55 6-31+g(d) 2 12 43 44 6-31+g(d) 0.10000e-02 0.10000e-05 F 1 488 1 44 16 F and up 0 1 2 2 2 554.3796303 155.1066871 48.4976263 14.7701594 5.2077363 -0.05152700 -20.18165360 -105.99669150 -42.21667880 -3.76750240 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - F 0 1 2 2 2 66.7118060 77.3503632 18.3571445 11.8404727 8.1179479 2.95783440 25.37487070 536.12623720 -651.20572210 381.38169430 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - F 0 1 2 2 2 54.9937915 13.9399212 15.2118246 10.5460691 7.5539486 4.96515570 23.88615010 464.46313440 -714.44517880 377.55035940 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - F 0 1 2 2 60.3444595 45.2100305 19.1190074 4.2712090 3.03529880 23.29017230 146.09266200 28.91297700 0.00000000 0.00000000 0.00000000 0.00000000 2 7 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 7 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 1 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 8 No pseudopotential on this center. 31 8 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 6 No pseudopotential on this center. 34 6 No pseudopotential on this center. 35 6 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 6 No pseudopotential on this center. 38 6 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 6 No pseudopotential on this center. 43 7 No pseudopotential on this center. 44 7 No pseudopotential on this center. 45 6 No pseudopotential on this center. 46 6 No pseudopotential on this center. 47 6 No pseudopotential on this center. 48 6 No pseudopotential on this center. 49 1 No pseudopotential on this center. 50 6 No pseudopotential on this center. 51 6 No pseudopotential on this center. 52 1 No pseudopotential on this center. 53 1 No pseudopotential on this center. 54 1 No pseudopotential on this center. 55 8 No pseudopotential on this center. Raffenetti 2 on 615 1137 652 121 118 3635.4061742843 615 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 55 55 55 7.50e-01 80 F PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 C25H22N4O3Ru(1+,4) 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 0 505.36249999999967 AuxInfo=1/0/N:38,35,48,37,46,33,51,34,45,32,50,47,42,44,43,30,31;22,5,7,3,4,9,2;26,15,17,13,14,19,12;55;1/E:;2*(2,3)(4,5);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15-1,16-1,17.1;2*2.3,3.3,4.3,5.3,6.3,7-1;;/rA:55RuNC3C3C3HC3HC3HHNC3C3C3HC3HC3HHCHHHCHHHOO1C3C3C3C3HC3C3HHHC3NNC3C3C3C3HC3C3HHHO1/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s5;s7;s1;s12;s12;s13;s13;s14;s14;s15s17;s15;s17;s9;s22;s22;s22;s19;s26;s26;s26;s1;;s30;s32;s32;s33;s33;s34;s35s37;s35;s37;s38;s34;s1s42;s42;s44;s45;s43s45;s46;s46;s31s47;s48s50;s48;s51;s44;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1627668 0.0990706 0.0927689 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. Defaulting to unpruned grid for atomic number 44. NRdTot= 3586 NPtTot= 467376 NUsed= 493206 NTot= 493238 NSgBfM= 623 624 624 627 627 NAtAll= 55 55. 1 functional with IExCor= 1009 diagonalized for initial guess. = 2.50D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 : IExCor= 1009 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 = 1.000000 1.000000 1.000000 1.000000 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) open 1 1 1 -1498.54928607973 -1500.68064070205 -2.131354622319 -1497.20486635185 3.475774350200 -1497.78035756739 -0.575491215538 -1504.33286444916 -6.552506881768 -1504.00592217914 0.326942270013 -1503.58020882642 0.425713352720 -1504.54300554128 -0.962796714858 -1504.58800148703 -0.044995945748 -1504.60099090192 -0.012989414894 -1504.60538090969 -0.004390007770 -1504.60594329918 -0.000562389492 -1504.60617769570 -0.000234396517 -1504.60623068026 -0.000052984562 -1504.60624017805 -0.000009497784 -1504.60624328334 -0.000003105294 -1504.60624437600 -0.000001092660 -1504.60624478400 -0.000000407994 -1504.60624491002 -0.000000126026 -1504.60624493986 -0.000000029841 -1504.60624494713 -0.000000007265 -1504.60624494943 -0.000000002305 -1504.60624495020 -0.000000000772 -1504.60624495051 -0.000000000310 -1504.60624495062 -0.000000000106 -1504.60624495064 -0.000000000015 -1504.60624495061 0.000000000023 -1504.60624495 27 0.3358e-08 2.0499 3.7825 1.433127492213e+03 -1.072135772417e+04 4.148287842360e+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. 492698 words used for storage of precomputed grid. IEnd= 1784915 IEndB= 1784915 NGot= 2684354560 MDV= 2682999626 LenX= 2682999626 LenY= 2682573870 Fock matrices will be formed incrementally for 20 cycles. 3.7825 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 Ru N C C C H C H C H H N C C C H C H C H H C H H H C H H H O O C C C C H C C H H H C N N C C C C H C C H H H O 99 14 13 13 13 1 13 1 13 1 1 14 13 13 13 1 13 1 13 1 1 13 1 1 1 13 1 1 1 17 17 13 13 13 13 1 13 13 1 1 1 13 14 14 13 13 13 13 1 13 13 1 1 1 17 -0.00000 0.00190 0.00039 0.00027 -0.00051 0.00018 -0.00001 0.00003 0.00117 -0.00001 0.00005 -0.00235 -0.00047 0.00012 -0.00056 -0.00009 0.00009 -0.00009 0.00015 -0.00007 0.00015 -0.00023 0.00028 0.00010 0.00006 -0.00004 0.00003 -0.00001 0.00002 0.02760 0.07088 0.00520 -0.00014 0.00137 0.00024 -0.00007 0.00047 0.00082 -0.00019 0.00007 -0.00015 0.00834 0.00393 0.00685 -0.02593 0.06261 0.01716 -0.02739 -0.00718 -0.01088 0.04010 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-0.0879 0.1891 2.48 2.153 -4.633 0.885 0.768 -1.653 0.827 0.718 -1.545 1 Ru 99 -0.1235 -0.0887 0.9884 0.1916 0.9751 0.1114 0.9737 -0.2031 0.1034 -0.0241 -0.0156 0.0396 -0.929 -0.6 1.529 -0.332 -0.214 0.546 -0.31 -0.2 0.51 2 N 14 0.4651 0.8487 -0.2518 0.1254 0.2184 0.9678 0.8763 -0.4817 -0.0048 -0.0105 -0.0013 0.0119 -1.413 -0.181 1.593 -0.504 -0.064 0.568 -0.471 -0.06 0.531 3 C 13 -0.0997 0.9915 0.0835 0.2556 -0.0555 0.9652 0.9616 0.1176 -0.2479 -0.0117 -0.005 0.0167 -1.568 -0.669 2.237 -0.559 -0.239 0.798 -0.523 -0.223 0.746 4 C 13 -0.1553 0.0843 0.9843 0.3637 0.9313 -0.0224 0.9185 -0.3545 0.1752 -0.0065 -0.0014 0.0079 -0.877 -0.187 1.063 -0.313 -0.067 0.379 -0.292 -0.062 0.355 5 C 13 -0.3487 -0.0662 0.9349 0.6666 0.6837 0.297 -0.6588 0.7268 -0.1943 -0.0096 -0.0045 0.0142 -5.144 -2.427 7.571 -1.836 -0.866 2.702 -1.716 -0.81 2.525 6 H 1 0.0435 -0.0371 0.9984 0.0042 0.9993 0.037 0.999 -0.0026 -0.0437 -0.005 -0.0028 0.0078 -0.677 -0.373 1.05 -0.241 -0.133 0.375 -0.226 -0.125 0.35 7 C 13 -0.4458 0.8355 -0.3213 -0.0689 0.3259 0.9429 0.8925 0.4425 -0.0877 -0.0098 -0.0076 0.0174 -5.242 -4.057 9.299 -1.871 -1.448 3.318 -1.749 -1.353 3.102 8 H 1 0.1901 0.965 -0.1808 0.9791 -0.1727 0.1076 -0.0726 0.1975 0.9776 -0.0064 8.0E-4 0.0055 -0.855 0.112 0.743 -0.305 0.04 0.265 -0.285 0.037 0.248 9 C 13 -0.2945 -0.1781 0.9389 0.399 0.8699 0.2901 0.8684 -0.46 0.1851 -0.0025 -0.0018 0.0043 -1.344 -0.949 2.293 -0.48 -0.339 0.818 -0.448 -0.317 0.765 10 H 1 0.0571 -0.4003 0.9146 -0.196 0.8938 0.4035 0.9789 0.2023 0.0274 -0.0023 -0.0019 0.0042 -1.237 -1.029 2.267 -0.442 -0.367 0.809 -0.413 -0.343 0.756 11 H 1 -0.2466 -0.1279 0.9606 0.1438 0.9754 0.1668 0.9584 -0.1793 0.2222 -0.0134 -0.0114 0.0247 -0.516 -0.438 0.954 -0.184 -0.156 0.341 -0.172 -0.146 0.318 12 N 14 -0.4242 0.4216 0.8014 0.4959 0.8487 -0.184 0.7577 -0.3194 0.5691 -0.009 -0.0055 0.0145 -1.209 -0.732 1.941 -0.431 -0.261 0.692 -0.403 -0.244 0.647 13 C 13 0.164 0.8627 0.4784 0.118 -0.4986 0.8588 0.9794 -0.0844 -0.1836 -0.0119 -0.0031 0.0151 -1.603 -0.418 2.021 -0.572 -0.149 0.721 -0.535 -0.139 0.674 14 C 13 -0.6172 -0.2875 0.7324 0.1092 0.8906 0.4416 0.7792 -0.3525 0.5182 -0.0036 -0.0016 0.0052 -0.483 -0.22 0.703 -0.172 -0.078 0.251 -0.161 -0.073 0.235 15 C 13 0.8198 -0.0336 -0.5716 0.1491 0.9764 0.1565 0.5528 -0.2136 0.8055 -0.0088 -0.0066 0.0154 -4.681 -3.542 8.224 -1.67 -1.264 2.934 -1.562 -1.182 2.743 16 H 1 -0.0366 -0.029 0.9989 0.0755 0.9966 0.0317 0.9965 -0.0765 0.0342 -0.0049 -6.0E-4 0.0055 -0.66 -0.081 0.741 -0.236 -0.029 0.264 -0.22 -0.027 0.247 17 C 13 0.2321 -0.5638 0.7926 0.1729 0.8258 0.5368 0.9572 -0.0125 -0.2891 -0.0134 -0.0062 0.0195 -7.125 -3.301 10.426 -2.542 -1.178 3.72 -2.377 -1.101 3.478 18 H 1 -0.3346 -0.5339 0.7765 -0.0301 0.8297 0.5575 0.9419 -0.1632 0.2936 -0.0038 -7.0E-4 0.0045 -0.512 -0.09 0.602 -0.183 -0.032 0.215 -0.171 -0.03 0.201 19 C 13 -0.6406 -0.0449 0.7666 0.1889 0.9584 0.214 0.7443 -0.2819 0.6054 -0.0024 -0.0017 0.0041 -1.282 -0.928 2.21 -0.457 -0.331 0.788 -0.428 -0.31 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1.90359 1.91410 1.91792 1.92128 1.92699 1.93412 1.94276 1.94905 1.95187 1.95773 1.95897 1.96462 1.97172 1.97690 1.98305 1.98730 1.98908 1.99651 2.00854 2.01638 2.01884 2.02331 2.02694 2.03329 2.03490 2.04043 2.04833 2.07455 2.07764 2.08036 2.08466 2.09078 2.09636 2.10795 2.11422 2.12683 2.12883 2.13212 2.13578 2.14136 2.14236 2.15186 2.15878 2.16682 2.17253 2.18405 2.19292 2.19576 2.20576 2.21609 2.21977 2.22469 2.24226 2.24992 2.25535 2.26611 2.27056 2.27777 2.28794 2.29650 2.29780 2.30030 2.31031 2.31735 2.32586 2.33324 2.34566 2.35122 2.35220 2.35550 2.36808 2.39224 2.40268 2.40284 2.41308 2.41612 2.42161 2.42421 2.42967 2.43795 2.44191 2.44496 2.44658 2.45140 2.45580 2.46870 2.46980 2.48514 2.48946 2.49177 2.51640 2.52287 2.52862 2.52897 2.54693 2.55676 2.56286 2.56379 2.56760 2.57295 2.57491 2.57956 2.58368 2.59943 2.60983 2.61627 2.61755 2.62043 2.63054 2.63369 2.64428 2.65379 2.66092 2.66261 2.66630 2.67466 2.68608 2.70091 2.70581 2.70748 2.72576 2.73020 2.73403 2.74208 2.74776 2.75110 2.75540 2.76278 2.76604 2.77847 2.78212 2.79943 2.81320 2.82334 2.85166 2.87527 2.88158 2.88814 2.89188 2.89700 2.92014 2.92681 2.93148 2.94540 2.99447 3.00579 3.01287 3.03053 3.06374 3.07896 3.08727 3.09496 3.11085 3.14204 3.16289 3.21007 3.23268 3.23977 3.24150 3.25297 3.26122 3.27625 3.28308 3.28637 3.29359 3.32328 3.32567 3.32929 3.37218 3.39684 3.39986 3.40722 3.42657 3.45108 3.48008 3.48457 3.51185 3.51620 3.52893 3.58487 3.59162 3.68704 3.83198 3.87079 3.87377 3.91362 16.67040 4-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 Ru N C C C H C H C H H N C C C H C H C H H C H H H C H H H O O C C C C H C C H H H C N N C C C C H C C H H H O 1.336704 -0.379372 0.080244 0.085996 -0.161030 0.202906 -0.162177 0.202074 0.084967 0.178093 0.178967 -0.339863 0.080790 0.073438 -0.168319 0.206038 -0.165441 0.194317 0.084199 0.175752 0.175835 -0.423515 0.174908 0.161346 0.159411 -0.423977 0.171937 0.155984 0.163677 -0.792273 -0.607629 0.375745 -0.191180 0.013597 -0.129577 0.169641 -0.161273 -0.161047 0.166091 0.180254 0.162135 0.456920 -0.553350 -0.618177 0.300986 -0.133529 0.195860 -0.138514 0.205483 0.402050 -0.166227 0.184800 0.184607 0.403056 -0.852345 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 7 9 12 13 14 15 17 19 22 26 30 31 32 33 34 35 37 38 42 43 44 45 46 47 48 50 51 55 Ru N C C C C C N C C C C C C C O O C C C C C C C N N C C C C C C O 1.336704 -0.379372 0.283150 0.288070 0.017063 0.016790 0.084967 -0.339863 0.286828 0.267755 0.007434 0.010395 0.084199 0.072151 0.067621 -0.792273 -0.607629 0.375745 -0.021538 0.013597 0.036514 0.018982 0.001089 0.456920 -0.553350 -0.215122 0.300986 0.071954 0.195860 0.046285 0.402050 0.018380 -0.852345 1.00000 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 Ru N C C C H C H C H H N C C C H C H C H H C H H H C H H H O O C C C C H C C H H H C N N C C C C H C C H H H O 1.285573 -0.009457 0.005414 0.005218 -0.003762 -0.000524 -0.001925 -0.000126 0.007961 0.000048 0.000173 -0.009457 -0.000771 0.002781 -0.000057 -0.000256 0.001720 -0.000659 0.000475 -0.000160 0.000302 -0.000599 0.000476 0.000218 0.000129 -0.000010 0.000046 -0.000017 0.000028 0.028348 0.314295 0.005948 0.002744 0.007271 0.004724 0.000014 0.000607 0.006911 -0.000450 0.000139 -0.000379 0.023279 0.023551 0.034852 -0.121082 0.429916 0.146700 -0.141577 -0.017514 0.024226 0.287459 0.003283 -0.013640 -0.001100 0.668693 3.00000 4-A. -3.0725 9.1325 10.7942 14.4692 -105.4028 -156.7315 -179.0852 -2.5664 6.9068 9.4217 41.6704 -9.6583 -32.0121 -2.5664 6.9068 9.4217 27.3062 137.1648 89.6430 18.7433 -78.1997 -53.9120 -48.6043 47.0231 66.8649 25.4114 -7316.9977 -3664.4176 -3421.0824 -390.7032 238.9106 378.0268 198.7932 -178.2758 145.1519 -2051.9346 -1900.4557 -1174.7655 -58.2070 11.8877 -47.2779 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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) GINC-DALTON-N03 CRAIGMI 2019-06-11T00:00:00.000+01:00 0 tpssh-Ru-5-O-LSb. Running with charge one - from max's email.These need to be checked but converged structure would be helpful. 1 4 Version=EM64L-G09RevA.02 State=4-A HF=-1504.606245 S2=3.782538 S2-1=0. S2A=3.750475 RMSD=3.358e-09 Dipole=-1.2088117,3.593012,4.2467695 Quadrupole=30.9808966,-7.1807054,-23.8001912,-1.9080706,5.135072,7.0047844 PG=C01 [X(C25H22N4O3Ru1)] 0 0.159067 -0.759799 -0.971938 0 -1.884982 -0.294882 -1.319799 0 -2.279847 0.972112 -1.575325 0 -2.81887 -1.269634 -1.271193 0 -3.61292 1.300789 -1.77901 0 -1.497224 1.721131 -1.6198 0 -4.16847 -1.007447 -1.46716 0 -2.455691 -2.27201 -1.075568 0 -4.599639 0.303633 -1.720982 0 -3.877252 2.332815 -1.98397 0 -4.878312 -1.826622 -1.420904 0 2.209856 -1.158592 -0.507585 0 2.63319 -1.261402 0.770095 0 3.127014 -1.237393 -1.498992 0 3.971754 -1.453643 1.092547 0 1.869752 -1.190726 1.535566 0 4.47681 -1.431271 -1.244207 0 2.746415 -1.147144 -2.509436 0 4.935083 -1.544083 0.078661 0 4.255584 -1.533836 2.136644 0 5.166875 -1.494321 -2.079277 0 -6.055018 0.631557 -1.900028 0 -6.48426 0.945625 -0.940707 0 -6.189114 1.455251 -2.605978 0 -6.616613 -0.238892 -2.247461 0 6.394103 -1.733909 0.385838 0 6.936969 -0.795391 0.222567 0 6.544843 -2.03883 1.423736 0 6.836595 -2.483881 -0.276501 0 -0.293518 -1.820974 0.629265 0 1.711896 1.897955 -1.869177 0 -1.201804 -1.500007 1.57232 0 -2.001656 -2.539887 2.083947 0 -1.307365 -0.201482 2.147459 0 -2.877021 -2.307852 3.139543 0 -1.905785 -3.52549 1.640079 0 -2.209634 0.009728 3.212725 0 -2.987628 -1.02869 3.707278 0 -3.48451 -3.124424 3.517596 0 -2.312199 1.002286 3.640575 0 -3.681081 -0.845886 4.520881 0 -0.484367 0.874447 1.641863 0 0.145705 0.85748 0.449143 0 -0.242587 2.058305 2.272089 0 0.561658 2.835595 1.458953 0 1.096778 4.122424 1.614025 0 0.787513 2.059684 0.31748 0 1.879494 4.623823 0.545674 0 0.918464 4.709996 2.507173 0 1.554439 2.564355 -0.801108 0 2.106063 3.894419 -0.609163 0 2.306099 5.616591 0.640427 0 2.697741 4.306072 -1.420144 0 -0.570156 2.310445 3.199094 0 0.276624 -1.66985 -2.47305