Gaussian 09 8-Oct-2019 Gaussian 09 30-Nov-2015 ES64L-G09RevE.01 168 C1[X(C29H23N5Ru)] UM06L Gen SP #p guess=read Integral=UltraFine gen scrf=(smd, solvent=h2o) pseudo=read scf=xqc um06l pop=(regular, npa) 519.4137999999998 2 1 AuxInfo=1/0/N:3,13,2,14,8,4,12,7,9,19,15,5,11,6,10,18,16,17;36,37,35,38,33,32,40,34,39,31;51,50,52,49,53,48;1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17);;(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16-1,17-1,18-1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10-1;1.3,2.3,3.3,4.3,5.3,6-1;/rA:58RuC3C3C3C3C3C3C3C3C3C3C3C3C3C3NNNC3HHHHHHHHHHHNC3C3C3C3C3C3C3C3C3HHHHHHHNC3C3C3C3C3HHHHH/rB:;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1s11s15;s1s6s10;s1s5;s2s18;s2;s3;s4;s7;s8;s9;s12;s13;s14;s15;s19;s1;s31;s32;s33;s34;s35;s36;s37;s34s38;s31s39;s32;s33;s35;s36;s37;s38;s40;s1;s48;s49;s50;s51;s48s52;s49;s50;s51;s52;s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /ichec/packages/gaussian/09e01/l1.exe "/localscratch/418726/Gau-14997.inp" -scrdir="/localscratch/418726/" chk=Ru_3a1_5_VAC_LSm06l.chk nprocshared=40 mem=100GB #p guess=read Integral=UltraFine gen scrf=(smd, solvent=h2o) pseudo=re 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=-53,75=-5,116=2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=1/2,8 6/28=1,40=-1/1,7 99/5=1,9=1/99 /home/michael/molsimp_comfiles/Ru_3a1_5_VAC/Ru_3a1_5_VAC.com auto gene 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 58 102 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 12 1 1 1 1 1 1 1 1 1 1 1 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 14 12 12 12 12 12 1 1 1 1 1 101.9037000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 2 2 0 1 1 1 1 1 1 1 1 1 1 1 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 2 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /ichec/packages/gaussian/09e01/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= 24090 NPrTT= 132022 LenC2= 18639 LenP2D= 57259. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 640 RedAO= T EigKep= 3.37D-04 NBF= 640 NBsUse= 640 1.00D-06 EigRej= -1.00D+00 NBFU= 640 (5D, 7F) 20 21 22 23 24 25 26 27 28 29 30 41 42 43 44 45 46 47 54 55 56 57 58 6-31g(d,p) 2 3 4 5 6 7 8 9 10 11 12 13 14 15 19 32 33 34 35 36 37 38 39 40 49 50 51 52 53 6-31g(d) 1 lanl2dz F 1 1.0 1.2350000000e+00 1.0000000000e+00 16 17 18 31 48 6-31+g(d) 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 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 6 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 6 No pseudopotential on this center. 16 7 No pseudopotential on this center. 17 7 No pseudopotential on this center. 18 7 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 1 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 1 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 1 No pseudopotential on this center. 31 7 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 6 No pseudopotential on this center. 37 6 No pseudopotential on this center. 38 6 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 1 No pseudopotential on this center. 44 1 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 7 No pseudopotential on this center. 49 6 No pseudopotential on this center. 50 6 No pseudopotential on this center. 51 6 No pseudopotential on this center. 52 6 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 1 No pseudopotential on this center. 58 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 1 513 IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 58 58 58 1.00e+00 60 F PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 C29H23N5Ru(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 0 519.4137999999998 AuxInfo=1/0/N:3,13,2,14,8,4,12,7,9,19,15,5,11,6,10,18,16,17;36,37,35,38,33,32,40,34,39,31;51,50,52,49,53,48;1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17);;(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16-1,17-1,18-1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10-1;1.3,2.3,3.3,4.3,5.3,6-1;/rA:58RuC3C3C3C3C3C3C3C3C3C3C3C3C3C3NNNC3HHHHHHHHHHHNC3C3C3C3C3C3C3C3C3HHHHHHHNC3C3C3C3C3HHHHH/rB:;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1s11s15;s1s6s10;s1s5;s2s18;s2;s3;s4;s7;s8;s9;s12;s13;s14;s15;s19;s1;s31;s32;s33;s34;s35;s36;s37;s34s38;s31s39;s32;s33;s35;s36;s37;s38;s40;s1;s48;s49;s50;s51;s48s52;s49;s50;s51;s52;s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1513887 0.0953408 0.0831091 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 44. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 659 659 659 659 661 MxSgAt= 58 MxSgA2= 58. 1 open 1 1 1 -1486.33026705139 -1486.33932068213 -0.009053630731 -1486.34537601414 -0.006055332011 -1486.34658024479 -0.001204230650 -1486.34825475924 -0.001674514451 -1486.34828631192 -0.000031552681 -1486.34829649974 -0.000010187822 -1486.34829737699 -0.000000877254 -1486.34829747626 -0.000000099269 -1486.34829750135 -0.000000025082 -1486.34829750299 -0.000000001647 -1486.34829750346 -0.000000000463 -1486.34829750350 -0.000000000047 -1486.34829750 13 -0.0000 1.415803433415e+03 -1.104998641214e+04 4.308080203468e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 1421274 IEndB= 1421274 NGot= 13421772800 MDV= 13420817471 LenX= 13420817471 LenY= 13420355751 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. Fock matrices will be formed incrementally for 20 cycles. -0.0000 alpha 119 120 121 122 123 124 125 126 127 128 O O O O O V V V V V -0.233811 -0.221230 -0.186450 -0.181495 -0.179915 -0.106552 -0.098890 -0.088535 -0.073081 -0.066787 1.248751 1.220847 2.241415 2.229765 2.471530 1.761135 1.469827 1.533004 1.656421 1.605347 beta 119 120 121 122 123 124 125 126 127 128 O O O O O V V V V V -0.233811 -0.221230 -0.186450 -0.181495 -0.179915 -0.106552 -0.098890 -0.088535 -0.073081 -0.066787 1.248751 1.220847 2.241415 2.229765 2.471530 1.761135 1.469827 1.533004 1.656421 1.605347 1.415803433415D+03 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 Ru C C C C C C C C C C C C C C N N N C H H H H H H H H H H H N C C C C C C C C C H H H H H H H N C C C C C H H H H H 99 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 13 1 1 1 1 1 1 1 1 1 1 1 14 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 14 13 13 13 13 13 1 1 1 1 1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 1 Ru 99 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 2 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 3 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 4 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 5 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 6 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 7 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 8 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 9 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 10 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 11 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 12 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 13 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 14 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 15 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 16 N 14 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 17 N 14 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 18 N 14 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 19 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 20 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 21 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 22 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 23 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 24 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 25 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 26 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 27 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 28 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 29 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 30 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 31 N 14 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 32 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 33 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 34 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 35 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 36 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 37 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 38 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 39 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 40 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 41 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 42 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 43 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 44 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 45 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 46 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 47 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 48 N 14 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 49 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 50 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 51 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 52 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 53 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 54 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 55 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 56 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 57 H 1 PT7273.100S Tue Oct 8 18:27:00 2019 -14.26480 -14.24359 -14.24343 -14.24337 -14.24196 -10.13420 -10.13411 -10.13203 -10.13203 -10.11688 -10.11570 -10.11562 -10.11425 -10.11413 -10.10837 -10.09254 -10.09245 -10.09141 -10.09025 -10.09010 -10.08998 -10.08903 -10.08894 -10.08887 -10.08853 -10.08485 -10.08478 -10.08271 -10.08249 -10.08061 -10.07569 -10.07528 -10.07324 -10.07268 -2.82213 -1.72194 -1.71948 -1.71410 -0.97002 -0.94188 -0.93726 -0.93470 -0.92976 -0.83441 -0.79953 -0.79488 -0.78675 -0.78444 -0.78345 -0.76641 -0.75618 -0.74505 -0.74364 -0.72289 -0.71047 -0.65268 -0.64561 -0.62640 -0.61894 -0.61333 -0.61164 -0.60837 -0.60592 -0.59088 -0.58305 -0.57756 -0.53003 -0.50497 -0.49758 -0.49641 -0.49579 -0.48946 -0.47928 -0.47675 -0.46738 -0.46137 -0.45947 -0.44450 -0.44341 -0.44168 -0.43503 -0.42870 -0.42296 -0.41743 -0.41529 -0.41343 -0.40694 -0.40414 -0.40248 -0.40180 -0.39729 -0.39470 -0.39156 -0.38862 -0.38388 -0.38108 -0.36807 -0.35793 -0.35779 -0.34638 -0.34589 -0.34203 -0.33901 -0.32941 -0.32535 -0.31735 -0.31117 -0.30315 -0.30273 -0.29792 -0.29226 -0.28914 -0.28425 -0.28083 -0.27885 -0.26326 -0.25724 -0.25614 -0.23381 -0.22123 -0.18645 -0.18150 -0.17991 -0.10655 -0.09889 -0.08853 -0.07308 -0.06679 -0.06417 -0.06248 -0.05714 -0.05039 -0.03590 -0.03407 -0.01296 -0.00382 0.01445 0.02707 0.03098 0.03520 0.04175 0.06852 0.07969 0.08184 0.08922 0.09287 0.09853 0.10293 0.10656 0.11106 0.11416 0.11733 0.12083 0.12804 0.13117 0.13303 0.13743 0.13863 0.14132 0.14417 0.14799 0.15213 0.15477 0.15590 0.15943 0.16483 0.16711 0.17338 0.17593 0.18090 0.18464 0.18580 0.19153 0.19359 0.19550 0.19714 0.20132 0.20673 0.20953 0.21198 0.21614 0.21827 0.22470 0.23202 0.23670 0.23793 0.24710 0.24803 0.25253 0.25579 0.25667 0.25831 0.26628 0.26755 0.27000 0.27130 0.27638 0.28174 0.28752 0.28852 0.29612 0.29921 0.30623 0.30667 0.30941 0.31781 0.31928 0.32230 0.32711 0.34795 0.35295 0.35730 0.37396 0.38463 0.40135 0.41555 0.43103 0.44728 0.45066 0.45580 0.46333 0.48365 0.48767 0.49273 0.49776 0.49972 0.50462 0.50986 0.51316 0.51869 0.52204 0.52738 0.53534 0.54896 0.55028 0.55235 0.55941 0.56645 0.56841 0.57142 0.57487 0.57673 0.58096 0.58599 0.58959 0.59295 0.59718 0.59893 0.60220 0.60360 0.60451 0.61022 0.61288 0.61443 0.61578 0.62582 0.62712 0.63219 0.63452 0.64194 0.64343 0.64847 0.66346 0.67654 0.68539 0.68943 0.69436 0.69799 0.70076 0.70142 0.71750 0.73000 0.73437 0.73971 0.74069 0.74522 0.75535 0.76689 0.77240 0.77915 0.78634 0.78777 0.78901 0.79514 0.79655 0.79695 0.79850 0.80249 0.80505 0.80694 0.80866 0.81227 0.81488 0.81694 0.82173 0.82313 0.82789 0.83038 0.83137 0.83951 0.84650 0.85470 0.85837 0.86161 0.86792 0.86957 0.87237 0.89059 0.89253 0.90077 0.90204 0.92690 0.92974 0.94187 0.94548 0.95428 0.96063 0.96410 0.96865 0.97074 0.98210 0.98364 0.99895 1.00450 1.00580 1.01231 1.02145 1.02961 1.03295 1.03398 1.04966 1.05474 1.05480 1.06308 1.06736 1.07638 1.08012 1.08782 1.09570 1.09959 1.10404 1.11005 1.11943 1.13008 1.13130 1.13412 1.13587 1.14475 1.15482 1.15769 1.16348 1.17486 1.18001 1.18867 1.19040 1.20393 1.20583 1.20859 1.21057 1.21503 1.21838 1.22147 1.23158 1.23752 1.24029 1.24595 1.25398 1.25985 1.26590 1.26924 1.27640 1.28517 1.28926 1.29304 1.29903 1.30229 1.31018 1.31538 1.32363 1.32617 1.33087 1.34033 1.34623 1.34879 1.35247 1.35740 1.35991 1.36394 1.36505 1.36850 1.37311 1.37999 1.38561 1.38908 1.39377 1.40427 1.41670 1.42009 1.44199 1.44467 1.45723 1.46642 1.47207 1.48534 1.49061 1.50636 1.50722 1.51445 1.52418 1.54601 1.56164 1.58517 1.61504 1.62512 1.66462 1.69747 1.70964 1.72077 1.73107 1.73357 1.73952 1.74161 1.74710 1.74798 1.75949 1.76374 1.76688 1.77326 1.78212 1.78341 1.78735 1.79580 1.79768 1.79954 1.80522 1.80713 1.81931 1.82388 1.82743 1.83664 1.84041 1.84667 1.85662 1.86293 1.87009 1.87946 1.88138 1.89527 1.90496 1.91671 1.91952 1.92272 1.92507 1.92969 1.93149 1.93327 1.94153 1.94367 1.94435 1.94868 1.95182 1.95369 1.96098 1.96521 1.97450 1.98651 1.99365 2.00037 2.01143 2.02255 2.02943 2.04033 2.05087 2.05838 2.06000 2.08759 2.10232 2.10437 2.10889 2.11393 2.13019 2.14127 2.15187 2.16126 2.16342 2.16790 2.18685 2.19456 2.21103 2.21254 2.21381 2.23071 2.24453 2.25049 2.25231 2.25628 2.27297 2.28247 2.28530 2.28919 2.29502 2.29550 2.30195 2.30735 2.31232 2.31499 2.31881 2.32798 2.33356 2.34423 2.34748 2.35694 2.35913 2.36292 2.36467 2.36504 2.37838 2.38312 2.39408 2.39561 2.39733 2.39858 2.40167 2.41321 2.42213 2.43032 2.43443 2.43997 2.44253 2.45017 2.45816 2.46996 2.47293 2.47466 2.47991 2.48446 2.49819 2.49950 2.50112 2.50488 2.50867 2.51200 2.51338 2.52189 2.54266 2.54651 2.55204 2.55512 2.55975 2.57112 2.57437 2.57830 2.58629 2.59286 2.59473 2.60010 2.61653 2.61838 2.62096 2.63089 2.64381 2.65021 2.65679 2.66526 2.66764 2.67662 2.68201 2.69021 2.69723 2.70279 2.71608 2.71853 2.72480 2.73161 2.73575 2.75117 2.76081 2.76657 2.76864 2.77859 2.78562 2.78739 2.79835 2.80381 2.81103 2.84713 2.85929 2.87108 2.88065 2.90262 2.92587 2.93047 2.96987 2.97133 2.97449 3.01906 3.06675 3.07871 3.08813 3.10636 3.12036 3.13187 3.17771 3.18282 3.21000 3.22754 3.27500 3.28031 3.28243 3.28651 3.29793 3.30077 3.30396 3.30730 3.30937 3.32394 3.33957 3.34106 3.34565 3.37298 3.38110 3.39522 3.40366 3.40997 3.43880 3.44342 3.45158 3.45696 3.51183 3.52057 3.52758 3.53057 3.56323 3.77153 3.79555 3.87280 3.90214 3.90602 3.91744 14.45898 -14.26480 -14.24359 -14.24343 -14.24337 -14.24196 -10.13420 -10.13411 -10.13203 -10.13203 -10.11688 -10.11570 -10.11562 -10.11425 -10.11413 -10.10837 -10.09254 -10.09245 -10.09141 -10.09025 -10.09010 -10.08998 -10.08903 -10.08894 -10.08887 -10.08853 -10.08485 -10.08478 -10.08271 -10.08249 -10.08061 -10.07569 -10.07528 -10.07324 -10.07268 -2.82213 -1.72194 -1.71948 -1.71410 -0.97002 -0.94188 -0.93726 -0.93470 -0.92976 -0.83441 -0.79953 -0.79488 -0.78675 -0.78444 -0.78345 -0.76641 -0.75618 -0.74505 -0.74364 -0.72289 -0.71047 -0.65268 -0.64561 -0.62640 -0.61894 -0.61333 -0.61164 -0.60837 -0.60592 -0.59088 -0.58305 -0.57756 -0.53003 -0.50497 -0.49758 -0.49641 -0.49579 -0.48946 -0.47928 -0.47675 -0.46738 -0.46137 -0.45947 -0.44450 -0.44341 -0.44168 -0.43503 -0.42870 -0.42296 -0.41743 -0.41529 -0.41343 -0.40694 -0.40414 -0.40248 -0.40180 -0.39729 -0.39470 -0.39156 -0.38862 -0.38388 -0.38108 -0.36807 -0.35793 -0.35779 -0.34638 -0.34589 -0.34203 -0.33901 -0.32941 -0.32535 -0.31735 -0.31117 -0.30315 -0.30273 -0.29792 -0.29226 -0.28914 -0.28425 -0.28083 -0.27885 -0.26326 -0.25724 -0.25614 -0.23381 -0.22123 -0.18645 -0.18150 -0.17991 -0.10655 -0.09889 -0.08853 -0.07308 -0.06679 -0.06417 -0.06248 -0.05714 -0.05039 -0.03590 -0.03407 -0.01296 -0.00382 0.01445 0.02707 0.03098 0.03520 0.04175 0.06852 0.07969 0.08184 0.08922 0.09287 0.09853 0.10293 0.10656 0.11106 0.11416 0.11733 0.12083 0.12804 0.13117 0.13303 0.13743 0.13863 0.14132 0.14417 0.14799 0.15213 0.15477 0.15590 0.15943 0.16483 0.16711 0.17338 0.17593 0.18090 0.18464 0.18580 0.19153 0.19359 0.19550 0.19714 0.20132 0.20673 0.20953 0.21198 0.21614 0.21827 0.22470 0.23202 0.23670 0.23793 0.24710 0.24803 0.25253 0.25579 0.25667 0.25831 0.26628 0.26755 0.27000 0.27130 0.27638 0.28174 0.28752 0.28852 0.29612 0.29921 0.30623 0.30667 0.30941 0.31781 0.31928 0.32230 0.32711 0.34795 0.35295 0.35730 0.37396 0.38463 0.40135 0.41555 0.43103 0.44728 0.45066 0.45580 0.46333 0.48365 0.48767 0.49273 0.49776 0.49972 0.50462 0.50986 0.51316 0.51869 0.52204 0.52738 0.53534 0.54896 0.55028 0.55235 0.55941 0.56645 0.56841 0.57142 0.57487 0.57673 0.58096 0.58599 0.58959 0.59295 0.59718 0.59893 0.60220 0.60360 0.60451 0.61022 0.61288 0.61443 0.61578 0.62582 0.62712 0.63219 0.63452 0.64194 0.64343 0.64847 0.66346 0.67654 0.68539 0.68943 0.69436 0.69799 0.70076 0.70142 0.71750 0.73000 0.73437 0.73971 0.74069 0.74522 0.75535 0.76689 0.77240 0.77915 0.78634 0.78777 0.78901 0.79514 0.79655 0.79695 0.79850 0.80249 0.80505 0.80694 0.80866 0.81227 0.81488 0.81694 0.82173 0.82313 0.82789 0.83038 0.83137 0.83951 0.84650 0.85470 0.85837 0.86161 0.86792 0.86957 0.87237 0.89059 0.89253 0.90077 0.90204 0.92690 0.92974 0.94187 0.94548 0.95428 0.96063 0.96410 0.96865 0.97074 0.98210 0.98364 0.99895 1.00450 1.00580 1.01231 1.02145 1.02961 1.03295 1.03398 1.04966 1.05474 1.05480 1.06308 1.06736 1.07638 1.08012 1.08782 1.09570 1.09959 1.10404 1.11005 1.11943 1.13008 1.13130 1.13412 1.13587 1.14475 1.15482 1.15769 1.16348 1.17486 1.18001 1.18867 1.19040 1.20393 1.20583 1.20859 1.21057 1.21503 1.21838 1.22147 1.23158 1.23752 1.24029 1.24595 1.25398 1.25985 1.26590 1.26924 1.27640 1.28517 1.28926 1.29304 1.29903 1.30229 1.31018 1.31538 1.32363 1.32617 1.33087 1.34033 1.34623 1.34879 1.35247 1.35740 1.35991 1.36394 1.36505 1.36850 1.37311 1.37999 1.38561 1.38908 1.39377 1.40427 1.41670 1.42009 1.44199 1.44467 1.45723 1.46642 1.47207 1.48534 1.49061 1.50636 1.50722 1.51445 1.52418 1.54601 1.56164 1.58517 1.61504 1.62512 1.66462 1.69747 1.70964 1.72077 1.73107 1.73357 1.73952 1.74161 1.74710 1.74798 1.75949 1.76374 1.76688 1.77326 1.78212 1.78341 1.78735 1.79580 1.79768 1.79954 1.80522 1.80713 1.81931 1.82388 1.82743 1.83664 1.84041 1.84667 1.85662 1.86293 1.87009 1.87946 1.88138 1.89527 1.90496 1.91671 1.91952 1.92272 1.92507 1.92969 1.93149 1.93327 1.94153 1.94367 1.94435 1.94868 1.95182 1.95369 1.96098 1.96521 1.97450 1.98651 1.99365 2.00037 2.01143 2.02255 2.02943 2.04033 2.05087 2.05838 2.06000 2.08759 2.10232 2.10437 2.10889 2.11393 2.13019 2.14127 2.15187 2.16126 2.16342 2.16790 2.18685 2.19456 2.21103 2.21254 2.21381 2.23071 2.24453 2.25049 2.25231 2.25628 2.27297 2.28247 2.28530 2.28919 2.29502 2.29550 2.30195 2.30735 2.31232 2.31499 2.31881 2.32798 2.33356 2.34423 2.34748 2.35694 2.35913 2.36292 2.36467 2.36504 2.37838 2.38312 2.39408 2.39561 2.39733 2.39858 2.40167 2.41321 2.42213 2.43032 2.43443 2.43997 2.44253 2.45017 2.45816 2.46996 2.47293 2.47466 2.47991 2.48446 2.49819 2.49950 2.50112 2.50488 2.50867 2.51200 2.51338 2.52189 2.54266 2.54651 2.55204 2.55512 2.55975 2.57112 2.57437 2.57830 2.58629 2.59286 2.59473 2.60010 2.61653 2.61838 2.62096 2.63089 2.64381 2.65021 2.65679 2.66526 2.66764 2.67662 2.68201 2.69021 2.69723 2.70279 2.71608 2.71853 2.72480 2.73161 2.73575 2.75117 2.76081 2.76657 2.76864 2.77859 2.78562 2.78739 2.79835 2.80381 2.81103 2.84713 2.85929 2.87108 2.88065 2.90262 2.92587 2.93047 2.96987 2.97133 2.97449 3.01906 3.06675 3.07871 3.08813 3.10636 3.12036 3.13187 3.17771 3.18282 3.21000 3.22754 3.27500 3.28031 3.28243 3.28651 3.29793 3.30077 3.30396 3.30730 3.30937 3.32394 3.33957 3.34106 3.34565 3.37298 3.38110 3.39522 3.40366 3.40997 3.43880 3.44342 3.45158 3.45696 3.51183 3.52057 3.52758 3.53057 3.56323 3.77153 3.79555 3.87280 3.90214 3.90602 3.91744 14.45898 1-A. 4.4910 0.5792 -0.8101 4.6001 -124.3129 -134.9170 -143.3653 -6.5819 3.1609 -0.7020 9.8855 -0.7186 -9.1669 -6.5819 3.1609 -0.7020 -63.0435 14.2510 12.7962 60.8269 -13.7823 -83.5891 93.2246 4.8562 29.0751 22.0739 -7783.2497 -3975.5710 -2768.6778 406.9126 -173.5892 -459.3583 115.5554 50.6427 60.0529 -2519.2702 -1870.6217 -1231.2428 -235.9631 50.9112 -70.2348 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) GINC-N262 CRAIGMI 2019-10-08T00:00:00.000+01:00 0 /home/michael/molsimp_comfiles/Ru_3a1_5_VAC/Ru_3a1_5_VAC.com auto generated 2 1 Version=ES64L-G09RevE.01 State=1-A HF=-1486.3482975 S2=0. S2-1=0. S2A=0. RMSD=5.484e-09 Dipole=1.7668789,0.2278888,-0.3187177 Quadrupole=7.3496377,-0.5342573,-6.8153804,-4.8934654,2.3500587,-0.5219374 PG=C01 [X(C29H23N5Ru1)] 0 0.428247 0.03372 -0.546633 0 -0.692984 4.287071 -0.510169 0 -0.440479 4.614346 0.823035 0 0.067503 3.636527 1.678256 0 0.309221 2.352534 1.185014 0 0.848291 1.245388 1.991329 0 1.25175 1.295289 3.327853 0 1.778658 0.147795 3.924742 0 1.898771 -1.034896 3.19219 0 1.480171 -1.055916 1.859955 0 1.507273 -2.206495 0.943247 0 1.994177 -3.469748 1.285987 0 1.968652 -4.492587 0.337939 0 1.451471 -4.230677 -0.932015 0 0.977397 -2.951723 -1.215109 0 1.000278 -1.956682 -0.307261 0 0.967983 0.076888 1.29471 0 0.056586 2.037337 -0.127728 0 -0.431843 2.989893 -0.945549 0 -1.086812 5.016562 -1.208361 0 -0.634629 5.614383 1.194988 0 0.27003 3.866839 2.717561 0 1.161705 2.216461 3.890806 0 2.098362 0.176345 4.960083 0 2.310436 -1.927633 3.64752 0 2.389097 -3.648115 2.279267 0 2.346505 -5.477444 0.589659 0 1.41192 -4.9974 -1.697224 0 0.563052 -2.697863 -2.184399 0 -0.607817 2.686342 -1.971384 0 -1.587853 -0.37357 -0.110412 0 -2.00113 -1.130599 0.960495 0 -3.322359 -1.423934 1.189965 0 -4.32296 -0.943588 0.30491 0 -5.708037 -1.204433 0.469131 0 -6.616622 -0.697308 -0.438457 0 -6.186614 0.086659 -1.541133 0 -4.847456 0.356732 -1.728093 0 -3.89115 -0.153995 -0.808761 0 -2.507073 0.096443 -0.955293 0 -1.222018 -1.489789 1.620851 0 -3.59676 -2.026247 2.049818 0 -6.036716 -1.803734 1.312813 0 -7.676028 -0.897848 -0.311451 0 -6.922361 0.473551 -2.238969 0 -4.507281 0.955258 -2.567977 0 -2.144676 0.692561 -1.788321 0 2.373759 0.41659 -1.253968 0 2.646728 -0.067931 -2.488653 0 3.872497 0.130725 -3.113403 0 4.866307 0.847398 -2.442037 0 4.587993 1.342494 -1.167171 0 3.335033 1.11188 -0.605913 0 1.846295 -0.621809 -2.968786 0 4.036977 -0.274002 -4.105564 0 5.833912 1.016262 -2.902703 0 5.324972 1.905489 -0.605649 0 3.084575 1.49015 0.378145