Gaussian 09 11-Jun-2019 Gaussian 09 11-Jun-2009 EM64L-G09RevA.02 171 C1[X(C27H20N5O6Ru)] UTPSSh Gen SP #p gen scrf=(smd,solvent=h2o) pseudo=read scf=xqc utpssh IOp(3/124=30) guess=read 591.3888 0 2 AuxInfo=1/1/N:14,6,22,13,12,4,21,5,20,11,10,2,19,3,18,32,29,27,26,28,33,34,30,31;42,38,40,36,37,35;53,49,51,47,48,46;57,58;1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(19,20)(21,22,23,24);2*(2,3)(4,5);(1,2);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18-1,19.2,20-1,21.1,22.1,23.1,24-1;2*1.3,2.3,3.3,4.3,5.3,6-1;;/rA:59RuC3C3C3C3C3HHHC3C3C3C3C3HHHC3C3C3C3C3HHHN2NNC3O1OC3O1O1NC3C3C3HC3HC3HHHNC3C3C3HC3HC3HHHOOH/rB:;;s2;s3;s4s5;s4;s5;s6;;s2;s10;s11;s12s13;s12;s13;s14;;s10;s18;s19;s20s21;s20;s21;s22;s2s3;s1s10s11;s1s18s19;s18;s29;s1s29;s3;s32;s32;s1;s35;s35;s36;s36;s37;s37;s38s40;s38;s40;s42;s1;s46;s46;s47;s47;s48;s48;s49s51;s49;s51;s53;s1;s57;s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /home/support/apps/apps/gaussian/pgi/17.4/g09/l1.exe /tmp/Gau-139763.inp -scrdir=/tmp/ chk=tpssh-Ru-13-OOH-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-Ru-13-OOH-LS-freq. 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 59 102 12 12 12 12 12 1 1 1 12 12 12 12 12 1 1 1 12 12 12 12 12 1 1 1 14 14 14 12 16 16 12 16 16 14 12 12 12 1 12 1 12 1 1 1 14 12 12 12 1 12 1 12 1 1 1 16 16 1 101.9037000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 14.0030740 12.0000000 15.9949146 15.9949146 12.0000000 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 1.0078250 0 0 0 0 0 0 1 1 1 0 0 0 0 0 1 1 1 0 0 0 0 0 1 1 1 2 2 2 0 0 0 0 0 0 2 0 0 0 1 0 1 0 1 1 1 2 0 0 0 1 0 1 0 1 1 1 0 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 (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= 27028 NPrTT= 150635 LenC2= 21563 LenP2D= 66185. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 705 RedAO= T NBF= 705 NBsUse= 705 1.00D-06 NBFU= 705 (5D, 7F) 1 lanl2dz F 1 1.0 1.2350000000e+00 1.0000000000e+00 2 3 4 5 6 10 11 12 13 14 18 19 20 21 22 29 32 36 37 38 40 42 47 48 49 51 53 6-31g(d) 7 8 9 15 16 17 23 24 25 39 41 43 44 45 50 52 54 55 56 59 6-31g(d,p) 30 31 33 34 57 58 6-31+g(d) 26 27 28 35 46 6-31+g(d) 0.10000e-02 0.10000e-05 F 1 548 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 6 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 6 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 6 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 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 6 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 7 No pseudopotential on this center. 27 7 No pseudopotential on this center. 28 7 No pseudopotential on this center. 29 6 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 8 No pseudopotential on this center. 34 8 No pseudopotential on this center. 35 7 No pseudopotential on this center. 36 6 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 6 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 6 No pseudopotential on this center. 43 1 No pseudopotential on this center. 44 1 No pseudopotential on this center. 45 1 No pseudopotential on this center. 46 7 No pseudopotential on this center. 47 6 No pseudopotential on this center. 48 6 No pseudopotential on this center. 49 6 No pseudopotential on this center. 50 1 No pseudopotential on this center. 51 6 No pseudopotential on this center. 52 1 No pseudopotential on this center. 53 6 No pseudopotential on this center. 54 1 No pseudopotential on this center. 55 1 No pseudopotential on this center. 56 1 No pseudopotential on this center. 57 8 No pseudopotential on this center. 58 8 No pseudopotential on this center. 59 1 No pseudopotential on this center. Raffenetti 2 on 705 1307 748 141 140 4920.3566066011 705 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 59 59 59 7.50e-01 80 F PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 C27H20N5O6Ru(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 0 591.3888 AuxInfo=1/1/N:14,6,22,13,12,4,21,5,20,11,10,2,19,3,18,32,29,27,26,28,33,34,30,31;42,38,40,36,37,35;53,49,51,47,48,46;57,58;1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(19,20)(21,22,23,24);2*(2,3)(4,5);(1,2);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18-1,19.2,20-1,21.1,22.1,23.1,24-1;2*1.3,2.3,3.3,4.3,5.3,6-1;;/rA:59RuC3C3C3C3C3HHHC3C3C3C3C3HHHC3C3C3C3C3HHHN2NNC3O1OC3O1O1NC3C3C3HC3HC3HHHNC3C3C3HC3HC3HHHOOH/rB:;;s2;s3;s4s5;s4;s5;s6;;s2;s10;s11;s12s13;s12;s13;s14;;s10;s18;s19;s20s21;s20;s21;s22;s2s3;s1s10s11;s1s18s19;s18;s29;s1s29;s3;s32;s32;s1;s35;s35;s36;s36;s37;s37;s38s40;s38;s40;s42;s1;s46;s46;s47;s47;s48;s48;s49s51;s49;s51;s53;s1;s57;s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1246313 0.0953607 0.0821881 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= 3843 NPtTot= 499900 NUsed= 527581 NTot= 527613 NSgBfM= 703 710 713 714 717 NAtAll= 59 59. 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) 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) 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) 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) open 1 1 1 -1860.23142883550 -1860.23142884 1 0.7187e-08 2.0414 0.7545 1.786350938799e+03 -1.415452180226e+04 5.587669475926e+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. 527037 words used for storage of precomputed grid. IEnd= 2224110 IEndB= 2224110 NGot= 2684354560 MDV= 2682694927 LenX= 2682694927 LenY= 2682134675 Fock matrices will be formed incrementally for 20 cycles. 0.7545 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 Ru C C C C C H H H C C C C C H H H C C C C C H H H N N N C O O C O O N C C C H C H C H H H N C C C H C H C H H H O O H 99 13 13 13 13 13 1 1 1 13 13 13 13 13 1 1 1 13 13 13 13 13 1 1 1 14 14 14 13 17 17 13 17 17 14 13 13 13 1 13 1 13 1 1 1 14 13 13 13 1 13 1 13 1 1 1 17 17 1 -0.00001 0.00015 0.00007 -0.00026 -0.00003 0.00003 0.00003 0.00000 -0.00001 -0.00037 0.00624 -0.00003 0.00262 -0.00077 -0.00012 0.00039 0.00010 -0.00118 0.00258 -0.00035 0.00048 -0.00055 0.00005 0.00035 0.00007 -0.00065 0.01338 -0.00679 -0.00195 0.00063 0.00936 -0.00003 0.00010 0.00113 -0.00697 -0.00043 -0.00103 -0.00008 -0.00004 -0.00025 -0.00005 -0.00028 -0.00005 -0.00004 0.00002 -0.00656 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-0.06167 0.03880 -0.75680 -0.18674 -0.33006 0.01439 -0.07006 -0.00468 -0.07106 -0.08408 -0.10309 -0.10375 0.02557 -11.86872 -2.10116 3.87338 0.00040 0.05586 0.02446 -0.09661 -0.01022 0.00991 0.03871 0.00560 -0.01211 -0.13759 2.33829 -0.01305 0.98182 -0.28842 -0.17579 0.57492 0.14977 -0.44343 0.96591 -0.12998 0.18042 -0.20609 0.07797 0.52034 0.10497 -0.07027 1.44221 -0.73180 -0.72970 -0.12790 -1.89361 -0.01140 -0.01924 -0.22778 -0.75138 -0.16224 -0.38752 -0.02817 -0.05478 -0.09420 -0.07250 -0.10676 -0.07300 -0.05765 0.03627 -0.70747 -0.17457 -0.30854 0.01345 -0.06549 -0.00437 -0.06643 -0.07860 -0.09637 -0.09699 0.02390 -11.09502 -1.96419 3.62088 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 0.121234 0.002457 0.003661 0.000256 0.002034 0.000830 -0.000446 0.001365 0.000442 -0.003108 0.002427 -0.001123 -0.003785 -0.000097 -0.000649 -0.000230 -0.000367 0.005947 -0.003538 0.001952 0.000553 0.002107 0.001568 0.000031 0.000601 0.003722 -0.019550 0.007524 0.008365 0.006595 -0.086960 0.002480 0.001421 0.004991 0.001795 -0.002761 -0.002681 0.000122 -0.001617 0.000225 -0.001733 -0.002083 -0.000322 -0.000538 -0.000294 -0.000342 -0.003251 -0.004339 0.000522 -0.002679 0.000456 -0.003528 -0.002085 -0.000608 -0.000865 -0.000504 0.407598 0.049088 0.002912 -0.256208 -0.002270 -0.002058 0.000882 -0.000688 -0.000142 0.001087 -0.000594 0.000224 -0.006449 -0.004617 -0.000824 0.001370 -0.003036 -0.000873 -0.000327 -0.000403 -0.005644 -0.008470 -0.000609 -0.001524 -0.004301 -0.000603 -0.000959 -0.000570 -0.002708 -0.008669 -0.010988 -0.005233 -0.007056 -0.071815 -0.001282 -0.000594 -0.000274 0.001607 0.005146 0.002802 0.001400 0.003855 0.000418 -0.002130 0.001871 0.001191 0.000423 0.000665 0.001013 0.003628 0.007378 0.000289 -0.000416 0.001455 0.006749 0.002202 0.000512 0.001791 0.000894 -0.328494 0.015418 0.000026 0.134974 -0.000187 -0.001603 -0.001138 -0.001347 -0.000689 -0.000641 -0.000771 -0.000666 0.009557 0.002190 0.001947 0.002414 0.003132 0.001521 0.000557 0.000770 -0.000303 0.012008 -0.001343 0.000970 0.002195 -0.000964 0.000928 -0.000031 -0.001014 0.028219 0.003464 -0.003132 0.000461 0.158775 -0.001199 -0.000827 -0.004717 -0.003402 -0.002386 -0.000120 -0.001522 -0.002238 -0.000643 0.003863 0.000213 -0.000869 0.000115 -0.000371 -0.000671 -0.000377 -0.003039 -0.000810 0.003095 -0.001911 -0.003222 -0.000117 0.000096 -0.000925 -0.000391 -0.079104 -0.064506 -0.002939 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 -0.154491 -0.003535 -0.000469 -0.002181 -0.001132 -0.001684 -0.001532 -0.000655 -0.001092 -0.001404 -0.010663 0.000957 0.000254 -0.002607 0.000213 -0.000767 -0.000121 -0.007875 -0.001715 -0.000804 -0.000570 -0.002811 -0.000995 -0.000069 -0.000358 -0.000948 -0.004582 -0.002458 -0.008467 -0.006887 -0.013784 0.000804 -0.000357 0.008076 0.001497 0.004621 0.005055 0.000866 0.003472 0.000812 0.002748 0.002252 0.000962 0.000768 0.000624 -0.000780 0.002560 0.002053 0.000319 0.001788 -0.000360 0.000253 0.001118 0.000543 0.000329 0.000372 -0.456162 -0.127782 0.010174 -0.018492 0.003373 0.001605 0.000502 0.000386 0.000722 0.000606 0.000097 0.000201 -0.003616 0.007005 -0.000331 0.001359 -0.001158 -0.000878 0.000945 -0.000083 -0.001040 -0.008340 -0.000759 -0.002906 -0.001326 -0.000335 -0.001373 -0.000609 0.003634 0.011887 -0.012393 0.001985 0.005152 0.052808 0.000628 -0.000422 0.003511 -0.001013 -0.000339 0.002060 -0.000128 -0.001635 0.000770 0.004384 0.000288 -0.000145 0.000709 0.000164 -0.000367 0.001716 0.000595 -0.000072 0.002508 -0.000641 -0.000695 0.000473 0.000430 -0.000127 0.000108 0.656399 0.066935 0.001445 -0.050061 -0.002775 -0.000115 -0.001263 -0.000112 -0.000555 -0.001150 -0.000040 -0.000206 -0.004709 -0.010410 0.000144 -0.004273 -0.003348 -0.000497 -0.001200 -0.000529 -0.005432 -0.007845 0.000051 0.001023 -0.000224 0.000155 0.000061 0.000102 0.001000 -0.022506 0.000416 -0.001540 -0.003043 -0.075470 0.000111 0.000728 0.002905 -0.001940 -0.000413 0.004825 -0.000204 -0.003374 0.001388 0.006635 0.000732 -0.000266 0.001387 0.000358 0.002290 0.004255 -0.000273 0.001568 0.005128 0.000148 -0.004250 0.000671 0.001240 -0.000398 0.000412 -0.344487 -0.036546 0.005263 0.3341 0.9352 0.1171 -0.024 -0.1157 0.993 0.9422 -0.3346 -0.0162 -0.3177 0.1413 0.1764 7.784 -3.461 -4.323 2.777 -1.235 -1.542 2.596 -1.155 -1.442 1 Ru 99 0.282 0.8917 0.354 -0.617 -0.114 0.7786 0.7347 -0.438 0.5181 -0.0045 -0.0025 0.0069 -0.602 -0.329 0.932 -0.215 -0.117 0.332 -0.201 -0.11 0.311 2 C 13 0.1576 0.944 -0.2899 -0.2318 0.3207 0.9184 0.9599 -0.0775 0.2694 -0.0021 -0.002 0.0041 -0.282 -0.275 0.557 -0.101 -0.098 0.199 -0.094 -0.092 0.186 3 C 13 0.4573 0.622 0.6356 -0.6504 -0.2535 0.716 -0.6065 0.7408 -0.2886 -0.002 -0.0011 0.0032 -0.27 -0.154 0.424 -0.096 -0.055 0.151 -0.09 -0.051 0.141 4 C 13 -0.1269 -0.0461 0.9908 0.3295 0.9402 0.086 0.9356 -0.3374 0.1041 -0.0014 -0.0011 0.0025 -0.187 -0.147 0.334 -0.067 -0.052 0.119 -0.062 -0.049 0.111 5 C 13 0.5969 0.8021 0.0197 -0.2404 0.1554 0.9581 0.7654 -0.5767 0.2856 -0.0014 -0.001 0.0024 -0.189 -0.129 0.318 -0.067 -0.046 0.113 -0.063 -0.043 0.106 6 C 13 0.7515 0.5925 0.2901 -0.4526 0.1432 0.8802 -0.48 0.7928 -0.3757 -0.0014 -0.0011 0.0026 -0.758 -0.608 1.366 -0.27 -0.217 0.487 -0.253 -0.203 0.456 7 H 1 0.2444 0.8702 0.4278 -0.1628 -0.3981 0.9028 0.9559 -0.2903 0.0444 -8.0E-4 -8.0E-4 0.0016 -0.425 -0.411 0.837 -0.152 -0.147 0.299 -0.142 -0.137 0.279 8 H 1 0.6219 0.7381 0.2617 -0.2725 -0.1094 0.9559 0.7342 -0.6658 0.1331 -8.0E-4 -7.0E-4 0.0015 -0.41 -0.374 0.784 -0.146 -0.133 0.28 -0.137 -0.125 0.261 9 H 1 0.4072 0.862 0.302 0.8883 -0.4506 0.0885 -0.2124 -0.2322 0.9492 -0.0088 -0.0028 0.0115 -1.176 -0.37 1.546 -0.42 -0.132 0.552 -0.392 -0.123 0.516 10 C 13 0.3862 0.8436 0.3731 -0.6986 0.0033 0.7155 0.6024 -0.5369 0.5906 -0.0141 -0.0047 0.0188 -1.892 -0.63 2.523 -0.675 -0.225 0.9 -0.631 -0.21 0.841 11 C 13 0.7598 -0.6442 0.0879 0.6423 0.7647 0.0522 -0.1009 0.0168 0.9948 -0.002 -0.0 0.002 -0.265 -0.001 0.266 -0.094 -0.001 0.095 -0.088 -0.0 0.089 12 C 13 0.8784 -0.3075 -0.3659 0.4703 0.6927 0.5468 0.0853 -0.6524 0.7531 -0.0044 -0.0018 0.0063 -0.596 -0.246 0.841 -0.213 -0.088 0.3 -0.199 -0.082 0.281 13 C 13 0.4409 0.8218 0.3609 0.8976 -0.4053 -0.1737 -0.0036 -0.4005 0.9163 -0.0059 0.0013 0.0046 -0.792 0.175 0.617 -0.283 0.062 0.22 -0.264 0.058 0.206 14 C 13 -0.6295 0.7741 -0.0665 0.7035 0.6042 0.3741 -0.3298 -0.1888 0.925 -0.001 -9.0E-4 0.0019 -0.535 -0.498 1.033 -0.191 -0.178 0.369 -0.178 -0.166 0.345 15 H 1 0.2245 0.8552 0.4672 0.8528 0.0595 -0.5188 0.4714 -0.5149 0.716 -0.0012 -9.0E-4 0.002 -0.632 -0.458 1.09 -0.225 -0.163 0.389 -0.211 -0.153 0.364 16 H 1 0.4239 0.8422 0.3333 0.9054 -0.4043 -0.1297 -0.0255 -0.3567 0.9339 -7.0E-4 -3.0E-4 0.001 -0.359 -0.16 0.52 -0.128 -0.057 0.185 -0.12 -0.054 0.173 17 H 1 0.3846 0.8244 0.4152 -0.3376 -0.293 0.8946 0.8591 -0.4842 0.1656 -0.0121 0.0019 0.0102 -1.617 0.251 1.367 -0.577 0.089 0.488 -0.54 0.084 0.456 18 C 13 0.4705 0.788 0.397 0.8138 -0.5614 0.1499 -0.341 -0.2526 0.9055 -0.0134 -0.0039 0.0173 -1.804 -0.522 2.326 -0.644 -0.186 0.83 -0.602 -0.174 0.776 19 C 13 0.2457 0.1617 0.9558 0.2178 0.9516 -0.217 0.9446 -0.2615 -0.1986 -0.0015 -8.0E-4 0.0023 -0.205 -0.108 0.313 -0.073 -0.039 0.112 -0.068 -0.036 0.104 20 C 13 0.5922 -0.45 0.6684 0.4624 0.8691 0.1755 -0.6599 0.2052 0.7228 -0.0023 -0.0016 0.0039 -0.308 -0.217 0.525 -0.11 -0.078 0.187 -0.103 -0.073 0.175 21 C 13 0.3623 0.9277 0.0903 0.498 -0.2746 0.8226 0.7879 -0.2531 -0.5614 -0.0054 0.0015 0.004 -0.727 0.197 0.531 -0.26 0.07 0.189 -0.243 0.066 0.177 22 C 13 -0.1028 -0.5472 0.8307 0.367 0.7553 0.543 0.9245 -0.3606 -0.1232 -0.001 -0.001 0.002 -0.547 -0.521 1.067 -0.195 -0.186 0.381 -0.182 -0.174 0.356 23 H 1 0.6066 0.6786 0.4142 -0.5362 0.7338 -0.4171 -0.587 0.0309 0.809 -0.001 -9.0E-4 0.0019 -0.525 -0.503 1.028 -0.187 -0.18 0.367 -0.175 -0.168 0.343 24 H 1 0.34 0.9244 0.173 0.4194 -0.3136 0.8519 0.8418 -0.2171 -0.4943 -7.0E-4 -4.0E-4 0.0011 -0.364 -0.196 0.56 -0.13 -0.07 0.2 -0.121 -0.066 0.187 25 H 1 0.3743 0.6712 -0.6398 -0.2878 0.74 0.6079 0.8815 -0.0434 0.4702 -0.0042 -0.0015 0.0057 -0.162 -0.059 0.22 -0.058 -0.021 0.079 -0.054 -0.02 0.073 26 N 14 0.9394 -0.1719 -0.2966 0.2757 0.893 0.3558 0.2037 -0.416 0.8862 -0.0225 -0.0191 0.0415 -0.866 -0.735 1.601 -0.309 -0.262 0.571 -0.289 -0.245 0.534 27 N 14 0.2309 0.959 0.1645 0.6044 -0.2739 0.7481 0.7625 -0.0734 -0.6429 -0.0115 -0.0067 0.0182 -0.444 -0.258 0.702 -0.158 -0.092 0.251 -0.148 -0.086 0.234 28 N 14 0.4216 0.9024 0.089 -0.1759 -0.0149 0.9843 0.8896 -0.4306 0.1524 -0.0093 -0.0035 0.0128 -1.253 -0.465 1.718 -0.447 -0.166 0.613 -0.418 -0.155 0.573 29 C 13 0.3562 0.9296 0.0949 -0.4479 0.0807 0.8904 0.8201 -0.3597 0.4451 -0.01 -0.0024 0.0124 0.724 0.174 -0.898 0.258 0.062 -0.32 0.242 0.058 -0.3 30 O 17 0.8961 -0.341 -0.284 0.4001 0.8976 0.1848 0.1919 -0.2792 0.9408 -0.0985 -0.0935 0.1919 7.124 6.765 -13.889 2.542 2.414 -4.956 2.376 2.257 -4.633 31 O 17 -0.2164 0.9698 0.1124 -0.1324 -0.1433 0.9808 0.9673 0.1974 0.1594 -0.0014 -0.0013 0.0027 -0.194 -0.174 0.369 -0.069 -0.062 0.132 -0.065 -0.058 0.123 32 C 13 0.0335 -0.6389 0.7685 0.3249 0.7341 0.5962 0.9451 -0.2298 -0.2322 -0.0015 -2.0E-4 0.0016 0.105 0.012 -0.117 0.037 0.004 -0.042 0.035 0.004 -0.039 33 O 17 -0.3562 0.7449 -0.5641 -0.5164 0.3462 0.7833 0.7787 0.5703 0.2614 -0.0063 -0.0057 0.0121 0.458 0.416 -0.874 0.164 0.148 -0.312 0.153 0.139 -0.292 34 O 17 0.087 0.2997 0.9501 0.7461 -0.6515 0.1372 0.6601 0.6969 -0.2803 -0.0041 3.0E-4 0.0038 -0.158 0.012 0.147 -0.057 0.004 0.052 -0.053 0.004 0.049 35 N 14 0.908 -0.4155 0.0542 -0.027 0.0711 0.9971 0.4182 0.9068 -0.0533 -0.0049 -0.0024 0.0073 -0.657 -0.323 0.98 -0.234 -0.115 0.35 -0.219 -0.108 0.327 36 C 13 0.7924 -0.576 0.2007 -0.4413 -0.3142 0.8406 0.4211 0.7546 0.5032 -0.0058 -0.003 0.0088 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2.39865 2.40287 2.40431 2.40603 2.41405 2.41900 2.42085 2.42219 2.42617 2.43010 2.43279 2.43445 2.44529 2.45303 2.45551 2.45733 2.46144 2.46905 2.47176 2.47490 2.47950 2.48428 2.49067 2.49495 2.50068 2.51503 2.51970 2.52673 2.53528 2.54159 2.54864 2.55075 2.55605 2.56235 2.56572 2.56875 2.57098 2.57768 2.58109 2.58391 2.58767 2.59032 2.60275 2.61319 2.62938 2.63610 2.64044 2.64310 2.64970 2.66209 2.66554 2.67966 2.68607 2.69151 2.69561 2.70918 2.71336 2.72255 2.72519 2.72903 2.73378 2.73884 2.74353 2.75000 2.75843 2.76629 2.76992 2.77684 2.78620 2.79926 2.80449 2.81231 2.82507 2.85292 2.86143 2.87721 2.88651 2.89957 2.93320 2.94181 2.95184 2.98829 2.99759 3.01879 3.03134 3.04753 3.05118 3.07002 3.07874 3.09407 3.10437 3.11554 3.12253 3.15376 3.15893 3.16855 3.19441 3.21849 3.23210 3.25389 3.25885 3.26795 3.27401 3.28602 3.28902 3.29584 3.30160 3.31751 3.32171 3.32542 3.33143 3.33771 3.36082 3.36338 3.38907 3.42958 3.45151 3.46474 3.47657 3.48383 3.59798 3.60702 3.68770 3.82107 3.86488 3.89682 3.96765 3.97072 18.93509 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 Ru C C C C C H H H C C C C C H H H C C C C C H H H N N N C O O C O O N C C C H C H C H H H N C C C H C H C H H H O O H 0.611955 0.130186 0.118118 -0.118019 -0.128138 -0.142223 0.185102 0.184478 0.179280 0.221658 0.214663 -0.136534 -0.124384 -0.120668 0.202355 0.196099 0.196418 0.209469 0.251637 -0.123871 -0.122534 -0.131183 0.206023 0.205259 0.196765 -0.398151 -0.460948 -0.471154 0.731523 -0.704989 -0.647190 0.650219 -0.773721 -0.770873 -0.192240 0.058443 0.076455 -0.151352 0.201978 -0.151086 0.204895 -0.115932 0.182435 0.183966 0.183660 -0.266744 0.054276 0.069673 -0.149947 0.201782 -0.150372 0.202978 -0.127243 0.181766 0.182014 0.182327 -0.326137 -0.453975 0.401752 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 10 11 12 13 14 18 19 20 21 22 26 27 28 29 30 31 32 33 34 35 36 37 38 40 42 46 47 48 49 51 53 57 58 Ru C C C C C C C C C C C C C C C N N N C O O C O O N C C C C C N C C C C C O O 0.611955 0.130186 0.118118 0.067083 0.056340 0.037057 0.221658 0.214663 0.065821 0.071715 0.075750 0.209469 0.251637 0.082152 0.082724 0.065582 -0.398151 -0.460948 -0.471154 0.731523 -0.704989 -0.647190 0.650219 -0.773721 -0.770873 -0.192240 0.260422 0.281350 0.031082 0.032880 0.067728 -0.266744 0.256058 0.272651 0.031819 0.031642 0.055084 -0.326137 -0.052223 -0.00000 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 Ru C C C C C H H H C C C C C H H H C C C C C H H H N N N C O O C O O N C C C H C H C H H H N C C C H C H C H H H O O H 0.717629 0.000006 -0.000204 -0.000804 -0.000257 0.000310 0.000047 0.000015 -0.000019 -0.003411 -0.001576 0.001951 0.004670 -0.004902 -0.000250 0.000781 0.000237 -0.000180 0.000456 0.000539 0.001059 -0.003494 0.000033 0.000697 0.000181 -0.004366 0.019034 -0.003179 -0.003030 -0.001011 0.039873 -0.000007 0.000348 0.001987 -0.014872 -0.001785 -0.002063 0.000611 -0.000007 0.000552 -0.000014 -0.002060 -0.000120 -0.000100 0.000076 -0.012234 -0.001605 -0.001625 0.001382 -0.000170 0.001583 -0.000117 -0.001520 -0.000158 -0.000166 0.000054 0.242154 0.026516 0.002529 1.00000 -22.6658 -15.4715 21.4656 34.8407 -311.1989 -174.0371 -203.4130 -22.2168 -14.1396 17.3142 -81.6493 55.5126 26.1367 -22.2168 -14.1396 17.3142 -654.4940 -45.5817 162.9656 -32.3969 -250.7822 192.7375 -51.6964 -108.4890 11.3655 -49.2785 -12252.5640 -5056.8062 -3553.5837 -1140.6368 -331.5717 279.8537 188.7628 -200.1210 11.4150 -2618.0021 -2296.7820 -1501.5645 401.0633 133.8371 161.0036 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-N04 CRAIGMI 2019-06-11T00:00:00.000+01:00 0 tpssh-Ru-13-OOH-LS-freq. 0 2 Version=EM64L-G09RevA.02 State=2-A HF=-1860.2314288 S2=0.754549 S2-1=0. S2A=0.750017 RMSD=7.187e-09 Dipole=-8.9173933,-6.0869402,8.4452315 Quadrupole=-60.7042349,41.2722241,19.4320107,-16.5176336,-10.5124286,12.8727136 PG=C01 [X(C27H20N5O6Ru1)] 0 -0.469586 0.088801 -0.509474 0 2.230726 -1.502002 0.97955 0 3.97124 -0.407059 -0.059817 0 2.770277 -2.759401 0.676977 0 4.599761 -1.61609 -0.382884 0 3.974269 -2.810434 -0.026589 0 2.257648 -3.664854 0.98372 0 5.544662 -1.611796 -0.914348 0 4.418638 -3.7661 -0.285013 0 -1.107859 -0.538373 2.328313 0 1.02367 -1.39478 1.84718 0 -1.08792 -1.106835 3.601929 0 1.066922 -2.015238 3.102944 0 0.009856 -1.866095 3.993852 0 -1.934289 -0.973256 4.264057 0 1.949599 -2.583228 3.372666 0 0.040147 -2.327916 4.974154 0 -3.184434 1.118195 -0.153589 0 -2.27904 0.185652 1.812364 0 -4.349209 1.494929 0.504697 0 -3.426089 0.547509 2.53176 0 -4.461299 1.206249 1.869299 0 -5.136827 2.002185 -0.039728 0 -3.507996 0.322654 3.587879 0 -5.352957 1.493238 2.415222 0 2.806526 -0.346496 0.610149 0 -0.05766 -0.675313 1.449694 0 -2.189033 0.486441 0.500339 0 -2.880159 1.352702 -1.604523 0 -3.704764 1.89343 -2.363731 0 -1.701004 0.94518 -1.983545 0 4.569387 0.925952 -0.475243 0 5.831253 1.024428 -0.505798 0 3.741783 1.851048 -0.773972 0 -1.200148 -1.805233 -1.131907 0 -1.641616 -2.772596 -0.296088 0 -1.271198 -2.028959 -2.465429 0 -2.154475 -3.980333 -0.757873 0 -1.580926 -2.570045 0.764981 0 -1.769861 -3.213377 -2.997339 0 -0.914697 -1.228731 -3.10107 0 -2.221186 -4.211443 -2.13262 0 -2.493571 -4.719294 -0.040909 0 -1.801479 -3.338263 -4.073711 0 -2.617174 -5.144241 -2.519801 0 0.166854 2.068387 -0.024927 0 0.57035 2.426514 1.214972 0 0.165682 3.01104 -0.995347 0 0.979738 3.720105 1.523167 0 0.566352 1.650813 1.969514 0 0.562574 4.323704 -0.760108 0 -0.163269 2.686302 -1.9735 0 0.978929 4.690787 0.520525 0 1.295456 3.948379 2.534795 0 0.543813 5.036509 -1.576758 0 1.295967 5.706741 0.731172 0 0.964788 -0.313324 -1.771469 0 1.792224 0.763318 -2.274431 0 2.338447 1.084588 -1.496843