Gaussian 09 GINC-KIMIK2087 MBESORA title EM64L-G09RevA.02 29-Aug-2011 Gaussian 09 11-Jun-2009 EM64L-G09RevA.02 45 45 C1[X(C6H8BrPPd)] C1[X(C6H8BrPPd)] RB3LYP Gen FTS #p b3lyp/gen pseudo=(read) scrf=(pcm,solvent=thf) opt=(ts,noeigentest,calcfc) freq 289.36196099999995 0 1 AuxInfo=1/0/N:11,7,9,5,6,4,3;2;1/E:(2,3)(4,5);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;;/rA:17PdP4Br2CC3C3C3HC3HC3HHHHHH/rB:s1;s1;s1s3;s4;s4;s5;s5;s6;s6;s7s9;s7;s9;s11;s2;s2;s2;/rC:;;;;;;;;;;;;;;;;; g09 /opt/G09/g09/l1.exe /scratch/Gau-30875.inp -scrdir=/scratch/ nproc=8 mem=18200MB #p b3lyp/gen pseudo=(read) scrf=(pcm,solvent=thf) opt=(ts,noeigentest, 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=2,72=20,74=-5/1,2,3 4//1 5/5=2,38=5,53=20/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,7=6,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,18=20,25=1/1,2,3,16 1/5=1,10=4,11=1,14=-1,18=20/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=20,74=-5,82=7/1,2,3 4/5=5,16=3/1 5/5=2,38=5,53=20/2 7//1,2,3,16 1/5=1,11=1,14=-1,18=20/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 title 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 106 31 79 12 12 12 12 1 12 1 12 1 1 1 1 1 1 105.9032000 30.9737634 78.9183361 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 3 0 0 0 0 1 0 1 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /opt/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 2 2 3 4 4 5 5 6 6 7 7 9 9 11 2 3 4 15 16 17 4 5 6 7 8 9 10 11 12 11 13 14 2.2819 2.5147 2.2577 1.4131 1.4127 1.4139 2.109 1.4027 1.4027 1.3982 1.0839 1.3982 1.0839 1.4 1.0865 1.4 1.0865 1.0857 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 2 1 1 1 15 15 16 1 1 3 3 5 4 4 7 4 4 9 5 5 11 6 6 11 7 7 9 1 2 2 2 2 2 2 4 4 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 11 11 11 4 15 16 17 16 17 17 5 6 5 6 6 7 8 8 9 10 10 11 12 12 11 13 13 9 14 14 127.7547 120.0521 119.4496 121.205 97.0037 96.7953 96.8094 109.4432 109.5568 116.6463 116.5156 121.6266 118.5491 120.6376 120.8074 118.5504 120.6377 120.806 120.6992 119.0778 120.2224 120.6972 119.0781 120.2242 119.7324 120.1298 120.1292 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A28 A29 2 2 1 1 3 3 16 16 -1 -2 179.9085 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.7516 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 4 4 4 2 2 1 1 3 3 6 6 1 1 3 3 5 5 4 4 8 8 4 4 10 10 5 5 12 12 6 6 13 13 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 2 2 2 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 15 16 17 5 6 7 8 7 8 7 8 9 10 9 10 9 10 11 12 11 12 11 13 11 13 9 14 9 14 7 14 7 14 -73.3228 45.9151 165.9946 -67.7595 67.9278 124.9811 -54.1438 -157.9757 22.8994 -4.3867 176.4884 -124.949 54.1807 157.9911 -22.8792 4.3697 -176.5007 1.8942 -178.4081 -178.9824 0.7152 -1.8597 178.4145 179.0122 -0.7137 0.5023 179.4339 -179.1919 -0.2604 -0.52 -179.4515 179.2027 0.2712 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 3.00e-01 1.00e-07 1.00e-06 90 102 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= 3828 NPrTT= 17069 LenC2= 3643 LenP2D= 11747. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 238 RedAO= T NBF= 238 NBsUse= 238 1.00D-06 NBFU= 238 Internal Forces: Max 0.000014296 RMS 0.000002496 saddle point Step number 31 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. -0.03604 0.00035 0.00081 0.01442 0.01580 0.01716 0.01941 0.02021 0.02360 0.02475 0.02657 0.02938 0.03275 0.03678 0.04112 0.04360 0.05536 0.06848 0.07941 0.08826 0.10092 0.10319 0.10651 0.10758 0.11054 0.11479 0.12227 0.12462 0.16215 0.18401 0.19224 0.22117 0.22218 0.22600 0.28478 0.35909 0.35912 0.36265 0.36587 0.36659 0.39226 0.40833 0.45100 0.45209 0.49763 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 R7 R3 R2 D12 D13 1 0.60332 -0.39671 -0.25713 -0.24885 -0.24607 D6 D7 A28 D14 D15 RFO step: Lambda0=3.969875557D-09 Lambda= 0.00000000D+00. 1 2 0.00029256 0.00000007 0.00000008 0.00000001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000002 0.001031 0.000293 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.531894e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 2 2 3 4 4 5 5 6 6 7 7 9 9 11 2 3 4 15 16 17 4 5 6 7 8 9 10 11 12 11 13 14 2.3385 2.6499 2.0448 1.4149 1.4149 1.4149 2.2143 1.4083 1.4083 1.3991 1.0845 1.3991 1.0845 1.4004 1.0865 1.4005 1.0865 1.0858 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 2 1 1 1 15 15 16 1 1 3 3 5 4 4 7 4 4 9 5 5 11 6 6 11 7 7 9 1 2 2 2 2 2 2 4 4 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 11 11 11 4 15 16 17 16 17 17 5 6 5 6 6 7 8 8 9 10 10 11 12 12 11 13 13 9 14 14 170.2906 119.3654 119.3675 121.9278 96.9445 96.8525 96.8531 108.5911 108.5986 115.6361 115.6364 121.547 118.5457 120.5316 120.9202 118.5455 120.5315 120.9206 120.5695 119.2442 120.1832 120.5698 119.2442 120.1828 120.1252 119.9351 119.935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A28 2 1 3 16 -1 164.6344 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 4 4 4 2 2 1 1 3 3 6 6 1 1 3 3 5 5 4 4 8 8 4 4 10 10 5 5 12 12 6 6 13 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 2 2 2 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 15 16 17 5 6 7 8 7 8 7 8 9 10 9 10 9 10 11 12 11 12 11 13 11 13 9 14 9 14 7 14 7 -59.1636 59.2494 -179.9555 -67.0126 67.0632 123.368 -57.2005 -152.6632 26.7683 -3.5989 175.8326 -123.3648 57.2014 152.663 -26.7708 3.5988 -175.835 1.8671 -178.7799 -177.5621 1.791 -1.8669 178.7789 177.5647 -1.7896 -0.2216 178.9876 -179.5686 -0.3593 0.2215 -178.9878 179.5697 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 4 5 6 7 9 11 8 10 12 13 14 15 16 17 2 3 6-31+G(d,p) 1 SDD 0.10000e-02 0.10000e-05 F 1 46 18 G and up 2 1.0000000 0.00000000 0.00000000 S - G 2 2 12.4300000 6.1707590 240.22904000 35.17194300 0.00000000 0.00000000 P - G 2 2 11.0800000 5.8295540 170.41727600 28.47213300 0.00000000 0.00000000 D - G 2 2 9.5100000 4.1397810 69.01384500 11.75086200 0.00000000 0.00000000 F - G 2 2 13.2700000 6.6300000 -31.92955400 -5.39821700 0.00000000 0.00000000 2 15 No pseudopotential on this center. 3 35 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 1 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 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. Raffenetti 2 on 238 456 250 56 56 900.6638250511 238 A IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 17 17 17 7.50e-01 80 F PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 289.36196099999995 AuxInfo=1/0/N:11,7,9,5,6,4,3;2;1/E:(2,3)(4,5);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;;/rA:17PdP4Br2CC3C3C3HC3HC3HHHHHH/rB:s1;s1;s1s3;s4;s4;s5;s5;s6;s6;s7s9;s7;s9;s11;s2;s2;s2;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.281928 0.000000 2.514704 4.796628 0.000000 2.257671 4.075909 2.108994 0.000000 3.028652 4.492990 3.011423 1.402651 0.000000 3.030649 4.496733 3.009464 1.402711 2.449180 0.000000 4.123672 5.156975 4.295886 2.407685 1.398202 2.808156 0.000000 3.225125 4.696255 3.098253 2.166070 1.083912 3.429155 2.163839 0.000000 4.125274 5.160481 4.294462 2.407730 2.808189 1.398175 2.421588 3.891942 0.000000 3.228310 4.702396 3.094920 2.166133 3.429160 1.083922 3.891924 4.321547 2.163809 0.000000 4.577842 5.460599 4.816754 2.783709 2.431783 2.431773 1.399975 3.416920 1.400017 3.416925 0.000000 4.926850 5.774767 5.126989 3.391283 2.147548 3.894599 1.086476 2.481452 3.408460 4.978308 2.161391 0.000000 4.929163 5.780210 5.124878 3.391331 3.894630 2.147525 3.408464 4.978322 1.086473 2.481412 2.161446 4.310058 0.000000 5.596425 6.254338 5.892836 3.869371 3.413776 3.413764 2.159745 4.312838 2.159777 4.312842 1.085676 2.491830 2.491891 0.000000 3.230089 1.413053 5.638155 4.747906 5.324982 4.759920 5.773230 5.743369 5.263000 4.788457 5.745429 6.462704 5.634048 6.421265 0.000000 3.220670 1.412682 5.626411 4.543501 4.554612 5.011343 4.940789 4.696233 5.360462 5.455452 5.327624 5.332872 6.011027 5.961898 2.116411 0.000000 3.248025 1.413925 5.661099 5.307527 5.696644 5.824537 6.450484 5.721784 6.562713 5.944464 6.849259 6.991319 7.174682 7.639231 2.113932 2.113886 0.000000 C6H8BrPPd C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 289.36196099999995 AuxInfo=1/0/N:11,7,9,5,6,4,3;2;1/E:(2,3)(4,5);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;;/rA:17PdP4Br2CC3C3C3HC3HC3HHHHHH/rB:s1;s1;s1s3;s4;s4;s5;s5;s6;s6;s7s9;s7;s9;s11;s2;s2;s2;/rC:;;;;;;;;;;;;;;;;; 0.7696769 0.6111879 0.3890270 -482.69408 -77.09642 -61.77684 -56.34647 -56.34393 -56.34332 -10.26048 -10.20578 -10.20576 -10.20348 -10.20345 -10.19814 -8.54587 -6.57912 -6.56034 -6.55118 -6.54924 -4.74057 -4.74053 -4.73740 -3.41304 -2.68015 -2.67816 -2.67651 -2.66921 -2.66917 -2.10491 -2.08751 -2.07904 -0.87356 -0.79259 -0.76182 -0.73408 -0.66613 -0.62002 -0.60541 -0.52594 -0.46604 -0.46594 -0.43628 -0.42362 -0.40562 -0.40500 -0.39987 -0.37549 -0.36202 -0.34811 -0.32058 -0.31261 -0.29383 -0.27120 -0.23543 -0.23416 -0.22259 -0.21767 -0.19436 -0.06542 -0.03097 -0.02844 -0.02035 0.00328 0.00400 0.00784 0.02619 0.02942 0.03938 0.04450 0.04645 0.05002 0.05326 0.05651 0.06103 0.07130 0.07373 0.07590 0.08171 0.08481 0.09589 0.10535 0.11064 0.11283 0.11558 0.11892 0.12050 0.13075 0.13529 0.14092 0.14810 0.16057 0.16511 0.17963 0.18397 0.18906 0.19553 0.19967 0.20589 0.21354 0.22026 0.22412 0.22649 0.23454 0.24266 0.24809 0.25348 0.25953 0.26223 0.27650 0.28242 0.28494 0.29890 0.30083 0.31279 0.33000 0.33142 0.33846 0.34961 0.35265 0.36386 0.42931 0.43910 0.45000 0.48170 0.49727 0.52960 0.53248 0.55137 0.56350 0.58882 0.59738 0.61328 0.64641 0.65226 0.66836 0.67550 0.68767 0.69343 0.72030 0.72786 0.73080 0.74291 0.74980 0.75673 0.77133 0.77603 0.78660 0.80325 0.80782 0.83305 0.85482 0.86109 0.88541 0.89785 0.91594 0.91771 0.92743 0.93613 0.96587 0.98423 1.00707 1.01064 1.04433 1.06682 1.07537 1.07710 1.08829 1.15042 1.15462 1.15747 1.20673 1.22084 1.23470 1.26152 1.27647 1.32924 1.34217 1.35744 1.38712 1.40921 1.41482 1.43529 1.44918 1.65849 1.71105 1.76773 1.79501 1.80731 1.90425 1.93641 1.95129 1.95170 1.97569 1.99307 2.02242 2.02344 2.03949 2.04679 2.09420 2.10258 2.11056 2.21044 2.22061 2.27042 2.27250 2.29474 2.34809 2.37501 2.38138 2.40593 2.45427 2.48387 2.51524 2.52544 2.53493 2.58992 2.61482 2.61852 2.63760 2.64305 2.67316 2.72887 2.74721 2.80835 2.80879 2.82043 2.95527 3.05384 3.17162 3.27072 3.27592 3.31527 3.42439 3.52605 3.88661 8.89211 39.74972 39.90261 40.19739 51.35730 1-A. Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Pd P Br C C C C H C H C H H H H H H 0.071140 -0.041040 -0.231342 0.100442 -0.135459 -0.152603 -0.132633 0.154351 -0.133351 0.154551 -0.150205 0.147115 0.147109 0.143598 0.019258 0.020838 0.018230 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 9 11 Pd P Br C C C C C C 0.071140 0.017285 -0.231342 0.100442 0.018892 0.001948 0.014483 0.013759 -0.006607 0.00000 0.3474 -3.6240 -0.0026 3.6406 -82.0894 -85.4584 -83.7169 -0.2287 -0.0250 0.0326 1.6656 -1.7035 0.0380 -0.2287 -0.0250 0.0326 75.0148 58.4959 0.0695 15.8424 -8.9346 0.0184 7.0029 15.2369 -0.1109 -0.0501 -1851.2701 -1209.5341 -350.2025 -8.9760 -0.9073 -10.6119 0.6296 0.2758 -0.2457 -456.6925 -354.4273 -263.3759 -0.2198 0.1866 5.6457 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 289.36196099999995 AuxInfo=1/0/N:11,7,9,5,6,4,3;2;1/E:(2,3)(4,5);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;;/rA:17PdP4Br2CC3C3C3HC3HC3HHHHHH/rB:s1;s1;s1s3;s4;s4;s5;s5;s6;s6;s7s9;s7;s9;s11;s2;s2;s2;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.338522 0.000000 2.649939 4.614525 0.000000 2.044839 4.367705 2.214261 0.000000 2.828595 4.955311 3.095913 1.408319 0.000000 2.828721 4.955553 3.095917 1.408319 2.458070 0.000000 3.915809 5.911842 4.366379 2.413294 1.399102 2.814905 0.000000 3.079885 4.999819 3.168324 2.170534 1.084476 3.437751 2.166306 0.000000 3.915894 5.912039 4.366375 2.413285 2.814897 1.399097 2.427185 3.898868 0.000000 3.080067 5.000210 3.168340 2.170532 3.437751 1.084476 3.898876 4.329430 2.166304 0.000000 4.360846 6.338255 4.879506 2.784787 2.431410 2.431415 1.400450 3.417977 1.400457 3.417985 0.000000 4.736922 6.578406 5.191953 3.398447 2.150195 3.901409 1.086531 2.487395 3.412483 4.985271 2.161449 0.000000 4.737045 6.578715 5.191955 3.398440 3.901402 2.150190 3.412480 4.985263 1.086531 2.487395 2.161452 4.311365 0.000000 5.385829 7.253179 5.948314 3.870597 3.412647 3.412650 2.158213 4.313162 2.158219 4.313168 1.085811 2.488568 2.488569 0.000000 3.273524 1.414947 5.613663 5.165769 5.874732 5.414004 6.649753 6.104196 6.251678 5.300959 6.822802 7.368966 6.721535 7.649010 0.000000 3.273555 1.414944 5.612809 5.165912 5.413796 5.875649 6.251977 5.300089 6.650994 6.105256 6.823758 6.721619 7.370567 7.650158 2.118555 0.000000 3.312163 1.414919 5.013207 5.331346 5.987526 5.987175 7.084803 5.895725 7.084505 5.895070 7.575494 7.749329 7.748843 8.537638 2.117028 2.117036 0.000000 C6H8BrPPd C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 289.36196099999995 AuxInfo=1/0/N:11,7,9,5,6,4,3;2;1/E:(2,3)(4,5);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;;/rA:17PdP4Br2CC3C3C3HC3HC3HHHHHH/rB:s1;s1;s1s3;s4;s4;s5;s5;s6;s6;s7s9;s7;s9;s11;s2;s2;s2;/rC:;;;;;;;;;;;;;;;;; 0.8641109 0.5393241 0.3781173 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. Defaulting to unpruned grid for atomic number 46. NRdTot= 1103 NPtTot= 155108 NUsed= 163063 NTot= 163095 NSgBfM= 249 249 249 249 249 NAtAll= 17 17. PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 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= 3828 NPrTT= 17069 LenC2= 3589 LenP2D= 11521. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 238 RedAO= T NBF= 238 NBsUse= 238 1.00D-06 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. Defaulting to unpruned grid for atomic number 46. NRdTot= 1103 NPtTot= 155254 NUsed= 163209 NTot= 163241 NSgBfM= 248 248 248 248 248 NAtAll= 17 17. 1 functional with IExCor= 402 diagonalized for initial guess. = 1.60D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 : IExCor= 402 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) Closed 1 1 1 -3263.15853475730 -3267.46782488396 -4.309290126655 -3269.95831140933 -2.490486525372 -3268.81391293042 1.144398478912 -3274.12937693602 -5.315464005606 -3274.14154818279 -0.012171246768 -3274.17204971970 -0.030501536905 -3274.17311048631 -0.001060766616 -3274.17315596194 -0.000045475626 -3274.17318941855 -0.000033456608 -3274.17319348283 -0.000004064281 -3274.17319378855 -0.000000305724 -3274.17319388402 -0.000000095470 -3274.17319389467 -0.000000010647 -3274.17319389690 -0.000000002236 -3274.17319389743 -0.000000000523 -3274.17319389741 0.000000000021 -3274.17319389748 -0.000000000076 -3274.17319389748 0.000000000005 -3274.17319390 19 0.9657e-08 2.0258 3.191863215082e+03 -9.577261848927e+03 2.210561614896e+03 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 162897 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=500489916. IEnd= 372402 IEndB= 372402 NGot= 2385510400 MDV= 1893006361 LenX= 1893006361 LenY= 1892943420 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Using compressed storage, NAtomX= 17. Will process 18 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 17. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2385510160. G2DrvN: will do 18 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-06 RMS, and 1.0D-05 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2385510226 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=493036495. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 1.89D-10 1.85D-07 XBig12= 3.43D-01 2.32D-01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 1.89D-10 1.85D-07 XBig12= 4.45D-02 5.72D-02. 48 vectors produced by pass 2 Test12= 1.89D-10 1.85D-07 XBig12= 8.18D-04 6.02D-03. 48 vectors produced by pass 3 Test12= 1.89D-10 1.85D-07 XBig12= 7.58D-06 4.92D-04. 41 vectors produced by pass 4 Test12= 1.89D-10 1.85D-07 XBig12= 4.60D-08 3.43D-05. 9 vectors produced by pass 5 Test12= 1.89D-10 1.85D-07 XBig12= 1.02D-10 1.41D-06. 1 vectors produced by pass 6 Test12= 1.89D-10 1.85D-07 XBig12= 1.85D-12 3.82D-07. Inverted reduced A of dimension 243 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 301.103 36.708 267.706 -0.252 0.147 227.685 1.36659576e-01 -1.42579687e+00 -1.00801977e-03 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 46 15 35 6 6 6 6 1 6 1 6 1 1 1 1 1 1 -0.002334177 -0.000598318 -0.000091499 0.000561055 0.000676548 0.000015773 -0.000082861 0.000989948 -0.000106892 0.000665557 -0.000162188 0.000168859 0.000358056 0.000080711 -0.000042031 0.000238146 -0.000099225 0.000031779 -0.000050389 0.000055605 0.000002410 -0.000025940 0.000025767 -0.000003313 -0.000001168 0.000057050 0.000021235 -0.000025819 0.000022898 -0.000005373 -0.000094057 0.000061774 -0.000010632 -0.000000700 0.000034069 -0.000004597 -0.000012601 0.000031999 0.000004933 0.000014211 -0.000005271 -0.000000787 0.000072568 -0.000469955 0.000730080 -0.000240280 -0.000589825 -0.000564839 0.000958399 -0.000111587 -0.000145105 0.002334177 0.000459129 (Enter /opt/G09/g09/l716.exe) Closed 1 1 1 -3274.17719648668 -3274.17719936478 -0.000002878103 -3274.17719936668 -0.000000001896 -3274.17719938773 -0.000000021048 -3274.17719939044 -0.000000002710 -3274.17719939151 -0.000000001072 -3274.17719939153 -0.000000000017 -3274.17719939149 0.000000000042 -3274.17719939151 -0.000000000024 -3274.17719939 9 0.7236e-08 2.0258 3.191873605186e+03 -9.552588024114e+03 2.198492781461e+03 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 163043 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=500490062. IEnd= 372548 IEndB= 372548 NGot= 2385510400 MDV= 1893006215 LenX= 1893006215 LenY= 1892943274 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. (Enter /opt/G09/g09/l716.exe) PT22818.200S 2011-08-29T14:39:59.000+02:00 -482.67242 -77.09657 -61.75565 -56.32513 -56.32229 -56.32220 -10.24963 -10.20843 -10.20841 -10.20420 -10.20417 -10.19956 -8.52467 -6.57941 -6.53895 -6.52957 -6.52867 -4.74090 -4.74083 -4.73755 -3.42273 -2.65871 -2.65644 -2.65567 -2.64819 -2.64819 -2.11852 -2.09413 -2.08764 -0.87134 -0.77568 -0.76234 -0.72589 -0.66663 -0.62006 -0.60644 -0.52583 -0.46672 -0.46571 -0.43700 -0.41895 -0.40647 -0.40628 -0.40147 -0.36430 -0.36271 -0.34018 -0.31422 -0.29660 -0.29231 -0.27510 -0.24271 -0.23664 -0.22650 -0.22334 -0.20925 -0.07694 -0.03319 -0.02969 -0.01444 0.00222 0.00494 0.00551 0.02653 0.02942 0.03830 0.04330 0.04575 0.05043 0.05629 0.06074 0.06481 0.06836 0.06967 0.07436 0.08868 0.08907 0.09541 0.10342 0.10906 0.11321 0.12088 0.12264 0.12437 0.12765 0.13036 0.13828 0.14927 0.15819 0.16826 0.16954 0.18504 0.18694 0.19255 0.20251 0.21344 0.21950 0.22369 0.22770 0.23251 0.23775 0.23965 0.25044 0.26257 0.26470 0.26647 0.27940 0.28039 0.28455 0.29976 0.30755 0.31693 0.33026 0.33367 0.34894 0.35373 0.35531 0.37405 0.44344 0.45318 0.47651 0.49386 0.50694 0.51544 0.53557 0.55279 0.56241 0.58128 0.60550 0.61791 0.64902 0.65692 0.67111 0.67279 0.69628 0.70125 0.72041 0.72203 0.72360 0.73588 0.75133 0.75327 0.75791 0.77829 0.77981 0.78909 0.82295 0.83754 0.84721 0.85257 0.87498 0.88305 0.90008 0.91840 0.94350 0.95910 0.96945 1.00387 1.00714 1.01894 1.03294 1.06395 1.07581 1.08835 1.11269 1.16288 1.16399 1.17407 1.19313 1.19975 1.22558 1.27655 1.28836 1.31532 1.32498 1.36338 1.38946 1.41757 1.42716 1.44485 1.45167 1.64042 1.71585 1.77097 1.80955 1.87369 1.91744 1.93493 1.94933 1.97004 1.97627 1.99763 2.02265 2.02277 2.04407 2.05378 2.09358 2.09709 2.15821 2.21587 2.21696 2.26891 2.28070 2.28930 2.35650 2.37392 2.38051 2.40645 2.45135 2.48480 2.51965 2.52696 2.53219 2.59123 2.61077 2.61592 2.63638 2.64112 2.70794 2.72834 2.74611 2.80388 2.80461 2.81694 2.95425 3.05908 3.17231 3.27475 3.27627 3.31254 3.42099 3.52431 3.88156 8.85291 39.80625 39.85150 40.34829 51.36749 1-A. Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Pd P Br C C C C H C H C H H H H H H 0.327069 -0.080105 -0.221838 -0.500177 -0.009225 -0.009199 -0.100529 0.157801 -0.100493 0.157798 -0.120153 0.146910 0.146910 0.144172 0.020037 0.020044 0.020979 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 9 11 Pd P Br C C C C C C 0.327069 -0.019045 -0.221838 -0.500177 0.148575 0.148599 0.046381 0.046417 0.024020 0.00000 1-A. -5.45651455e-01 -1.63860292e+00 1.31557702e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3869 -4.1649 0.0000 4.3898 -74.6973 -91.7717 -83.3023 -0.6858 -0.0009 -0.0010 8.5598 -8.5146 -0.0452 -0.6858 -0.0009 -0.0010 -75.7972 34.1467 -0.0010 -19.5768 -20.8118 -0.0029 -6.1808 8.5741 0.0004 -0.0008 -2135.4240 -1016.0655 -350.3213 -17.2088 -0.0089 30.5112 0.0060 -0.0029 -0.0019 -493.5200 -408.3278 -232.4264 -0.0027 0.0057 -2.7125 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -3274.1771994 7.236E-9 5.03E-6 6.3838778,-6.3408852,-0.0429926,0.0286763,0.0578227,0.2501636 C01 [X(C6H8Br1P1Pd1)] 0.4829688 -1.6566859 0.0699139 -0.000015796 0.000017868 -0.000003020 -0.000000247 0.000009581 0.000003140 0.000006255 -0.000007413 0.000000828 0.000001707 -0.000008179 -0.000001161 -0.000003633 -0.000002232 0.000001926 0.000000340 -0.000002894 -0.000001949 0.000003351 -0.000002517 -0.000001387 -0.000001856 -0.000000744 0.000000220 0.000000505 -0.000005860 -0.000000270 -0.000002303 -0.000000100 0.000000260 0.000001260 -0.000005434 0.000002805 0.000001181 -0.000004847 0.000000297 0.000000905 -0.000004429 0.000000237 0.000002737 -0.000006753 0.000000494 0.000003043 0.000008362 0.000000418 0.000001754 0.000008339 -0.000001787 0.000000795 0.000007253 -0.000001053 289.36196099999995 AuxInfo=1/0/N:11,7,9,5,6,4,3;2;1/E:(2,3)(4,5);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;;/rA:17PdP4Br2CC3C3C3HC3HC3HHHHHH/rB:s1;s1;s1s3;s4;s4;s5;s5;s6;s6;s7s9;s7;s9;s11;s2;s2;s2;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2087 MBESORA title EM64L-G09RevA.02 45 C1[X(C6H8BrPPd)] RB3LYP Gen Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 289.36196099999995 AuxInfo=1/0/N:11,7,9,5,6,4,3;2;1/E:(2,3)(4,5);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;;/rA:17PdP4Br2CC3C3C3HC3HC3HHHHHH/rB:s1;s1;s1s3;s4;s4;s5;s5;s6;s6;s7s9;s7;s9;s11;s2;s2;s2;/rC:;;;;;;;;;;;;;;;;; title Redundant internal coordinates taken from checkpoint file: 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 106 31 79 12 12 12 12 1 12 1 12 1 1 1 1 1 1 105.9032000 30.9737634 78.9183361 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 3 0 0 0 0 1 0 1 0 1 1 1 1 1 1 -237.3600000 -12.9400000 -24.5000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 (Enter /opt/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 2 2 3 4 4 5 5 6 6 7 7 9 9 11 2 3 4 15 16 17 4 5 6 7 8 9 10 11 12 11 13 14 2.3385 2.6499 2.0448 1.4149 1.4149 1.4149 2.2143 1.4083 1.4083 1.3991 1.0845 1.3991 1.0845 1.4004 1.0865 1.4005 1.0865 1.0858 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 2 1 1 1 15 15 16 1 1 3 3 5 4 4 7 4 4 9 5 5 11 6 6 11 7 7 9 1 2 2 2 2 2 2 4 4 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 11 11 11 4 15 16 17 16 17 17 5 6 5 6 6 7 8 8 9 10 10 11 12 12 11 13 13 9 14 14 170.2906 119.3654 119.3675 121.9278 96.9445 96.8525 96.8531 108.5911 108.5986 115.6361 115.6364 121.547 118.5457 120.5316 120.9202 118.5455 120.5315 120.9206 120.5695 119.2442 120.1832 120.5698 119.2442 120.1828 120.1252 119.9351 119.935 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A28 A29 2 2 1 1 3 3 16 16 -1 -2 164.6344 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 276.1848 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 4 4 4 2 2 1 1 3 3 6 6 1 1 3 3 5 5 4 4 8 8 4 4 10 10 5 5 12 12 6 6 13 13 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 2 2 2 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 15 16 17 5 6 7 8 7 8 7 8 9 10 9 10 9 10 11 12 11 12 11 13 11 13 9 14 9 14 7 14 7 14 -59.1636 59.2494 -179.9555 -67.0126 67.0632 123.368 -57.2005 -152.6632 26.7683 -3.5989 175.8326 -123.3648 57.2014 152.663 -26.7708 3.5988 -175.835 1.8671 -178.7799 -177.5621 1.791 -1.8669 178.7789 177.5647 -1.7896 -0.2216 178.9876 -179.5686 -0.3593 0.2215 -178.9878 179.5697 0.3604 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 3.00e-01 1.00e-07 1.00e-07 2 2 Internal Forces: Max 0.000014303 RMS 0.000002497 saddle point Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. -0.01779 0.00023 0.00066 0.01374 0.01388 0.01717 0.01865 0.02015 0.02112 0.02473 0.02532 0.02570 0.02919 0.02956 0.03637 0.03768 0.05031 0.06717 0.07719 0.09607 0.10206 0.10326 0.10616 0.10711 0.11013 0.11387 0.12243 0.12415 0.16022 0.18287 0.19212 0.21978 0.22145 0.22503 0.28281 0.35796 0.35874 0.36211 0.36491 0.36521 0.38480 0.40483 0.44674 0.44748 0.49390 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 R7 R2 D12 D6 D13 1 0.65208 -0.31892 -0.26840 0.26639 -0.26559 D7 R3 A28 R1 D5 Angle between quadratic step and forces= 83.39 degrees. 1 2 0.00063315 0.00000036 0.00000032 0.00000003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000002 0.002595 0.000633 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.035318e-09 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 0.000000 2.338522 0.000000 2.649939 4.614525 0.000000 2.044839 4.367705 2.214261 0.000000 2.828595 4.955311 3.095913 1.408319 0.000000 2.828721 4.955553 3.095917 1.408319 2.458070 0.000000 3.915809 5.911842 4.366379 2.413294 1.399102 2.814905 0.000000 3.079885 4.999819 3.168324 2.170534 1.084476 3.437751 2.166306 0.000000 3.915894 5.912039 4.366375 2.413285 2.814897 1.399097 2.427185 3.898868 0.000000 3.080067 5.000210 3.168340 2.170532 3.437751 1.084476 3.898876 4.329430 2.166304 0.000000 4.360846 6.338255 4.879506 2.784787 2.431410 2.431415 1.400450 3.417977 1.400457 3.417985 0.000000 4.736922 6.578406 5.191953 3.398447 2.150195 3.901409 1.086531 2.487395 3.412483 4.985271 2.161449 0.000000 4.737045 6.578715 5.191955 3.398440 3.901402 2.150190 3.412480 4.985263 1.086531 2.487395 2.161452 4.311365 0.000000 5.385829 7.253179 5.948314 3.870597 3.412647 3.412650 2.158213 4.313162 2.158219 4.313168 1.085811 2.488568 2.488569 0.000000 3.273524 1.414947 5.613663 5.165769 5.874732 5.414004 6.649753 6.104196 6.251678 5.300959 6.822802 7.368966 6.721535 7.649010 0.000000 3.273555 1.414944 5.612809 5.165912 5.413796 5.875649 6.251977 5.300089 6.650994 6.105256 6.823758 6.721619 7.370567 7.650158 2.118555 0.000000 3.312163 1.414919 5.013207 5.331346 5.987526 5.987175 7.084803 5.895725 7.084505 5.895070 7.575494 7.749329 7.748843 8.537638 2.117028 2.117036 0.000000 C6H8BrPPd C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 289.36196099999995 AuxInfo=1/0/N:11,7,9,5,6,4,3;2;1/E:(2,3)(4,5);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;;/rA:17PdP4Br2CC3C3C3HC3HC3HHHHHH/rB:s1;s1;s1s3;s4;s4;s5;s5;s6;s6;s7s9;s7;s9;s11;s2;s2;s2;/rC:;;;;;;;;;;;;;;;;; 0.8641109 0.5393241 0.3781173 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= 3828 NPrTT= 17069 LenC2= 3589 LenP2D= 11521. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 238 RedAO= T NBF= 238 NBsUse= 238 1.00D-06 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. Defaulting to unpruned grid for atomic number 46. NRdTot= 1103 NPtTot= 155254 NUsed= 163209 NTot= 163241 NSgBfM= 248 248 248 248 248 NAtAll= 17 17. 1 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) Closed 1 1 1 -3274.17719939150 -3274.17719939148 0.000000000015 -3274.17719939 2 0.4767e-08 2.0258 3.191873605559e+03 -9.552588022061e+03 2.198492779036e+03 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 163043 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=500490062. IEnd= 372548 IEndB= 372548 NGot= 2385510400 MDV= 1893006215 LenX= 1893006215 LenY= 1892943274 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Using compressed storage, NAtomX= 17. Will process 18 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 17. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2385510160. G2DrvN: will do 18 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2385510226 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=493036495. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5. 52 vectors produced by pass 0 Test12= 1.89D-14 1.85D-09 XBig12= 3.11D+02 9.70D+00. AX will form 52 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 1.89D-14 1.85D-09 XBig12= 6.03D+01 1.74D+00. 51 vectors produced by pass 2 Test12= 1.89D-14 1.85D-09 XBig12= 1.75D+00 2.28D-01. 51 vectors produced by pass 3 Test12= 1.89D-14 1.85D-09 XBig12= 1.16D-02 1.96D-02. 51 vectors produced by pass 4 Test12= 1.89D-14 1.85D-09 XBig12= 4.84D-05 1.03D-03. 51 vectors produced by pass 5 Test12= 1.89D-14 1.85D-09 XBig12= 1.01D-07 4.84D-05. 21 vectors produced by pass 6 Test12= 1.89D-14 1.85D-09 XBig12= 1.62D-10 1.69D-06. 4 vectors produced by pass 7 Test12= 1.89D-14 1.85D-09 XBig12= 2.13D-12 5.47D-07. 4 vectors produced by pass 8 Test12= 1.89D-14 1.85D-09 XBig12= 6.20D-14 5.22D-08. 4 vectors produced by pass 9 Test12= 1.89D-14 1.85D-09 XBig12= 1.05D-15 6.19D-09. 3 vectors produced by pass 10 Test12= 1.89D-14 1.85D-09 XBig12= 3.24D-16 3.12D-09. 3 vectors produced by pass 11 Test12= 1.89D-14 1.85D-09 XBig12= 3.32D-16 3.95D-09. 1 vectors produced by pass 12 Test12= 1.89D-14 1.85D-09 XBig12= 1.68D-16 2.35D-09. Inverted reduced A of dimension 347 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.50 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. 285.405 -9.910 208.364 -0.003 -0.005 176.730 308.137 -17.718 250.885 -0.002 -0.004 222.865 (Enter /opt/G09/g09/l716.exe) PT2690.800S 2011-08-29T14:45:38.000+02:00 -482.67242 -77.09657 -61.75565 -56.32513 -56.32229 -56.32220 -10.24963 -10.20843 -10.20841 -10.20420 -10.20417 -10.19956 -8.52467 -6.57941 -6.53895 -6.52957 -6.52867 -4.74090 -4.74083 -4.73755 -3.42273 -2.65871 -2.65644 -2.65567 -2.64819 -2.64819 -2.11852 -2.09413 -2.08764 -0.87134 -0.77568 -0.76234 -0.72589 -0.66663 -0.62006 -0.60644 -0.52583 -0.46672 -0.46571 -0.43700 -0.41895 -0.40647 -0.40628 -0.40147 -0.36430 -0.36271 -0.34018 -0.31422 -0.29660 -0.29231 -0.27510 -0.24271 -0.23664 -0.22650 -0.22334 -0.20925 -0.07694 -0.03319 -0.02969 -0.01444 0.00222 0.00494 0.00551 0.02653 0.02942 0.03830 0.04330 0.04575 0.05043 0.05629 0.06074 0.06481 0.06836 0.06967 0.07436 0.08868 0.08907 0.09541 0.10342 0.10906 0.11321 0.12088 0.12264 0.12437 0.12765 0.13036 0.13828 0.14927 0.15819 0.16826 0.16954 0.18504 0.18694 0.19255 0.20251 0.21344 0.21950 0.22369 0.22770 0.23251 0.23775 0.23965 0.25044 0.26257 0.26470 0.26647 0.27940 0.28039 0.28455 0.29976 0.30755 0.31693 0.33026 0.33367 0.34894 0.35373 0.35531 0.37405 0.44344 0.45318 0.47651 0.49386 0.50694 0.51544 0.53557 0.55279 0.56241 0.58128 0.60550 0.61791 0.64902 0.65692 0.67111 0.67279 0.69628 0.70125 0.72041 0.72203 0.72360 0.73588 0.75133 0.75327 0.75791 0.77829 0.77981 0.78909 0.82295 0.83754 0.84721 0.85257 0.87498 0.88305 0.90008 0.91840 0.94350 0.95910 0.96945 1.00387 1.00714 1.01894 1.03294 1.06395 1.07581 1.08835 1.11269 1.16288 1.16399 1.17407 1.19313 1.19975 1.22558 1.27655 1.28836 1.31532 1.32498 1.36338 1.38946 1.41757 1.42716 1.44485 1.45167 1.64042 1.71585 1.77097 1.80955 1.87369 1.91744 1.93493 1.94933 1.97004 1.97627 1.99763 2.02265 2.02277 2.04407 2.05378 2.09358 2.09709 2.15821 2.21587 2.21696 2.26891 2.28070 2.28930 2.35650 2.37392 2.38051 2.40645 2.45135 2.48480 2.51965 2.52696 2.53219 2.59123 2.61077 2.61592 2.63638 2.64112 2.70794 2.72834 2.74611 2.80388 2.80461 2.81694 2.95425 3.05908 3.17231 3.27475 3.27627 3.31254 3.42099 3.52431 3.88156 8.85291 39.80625 39.85150 40.34829 51.36749 1-A. Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Pd P Br C C C C H C H C H H H H H H 0.327069 -0.080105 -0.221838 -0.500177 -0.009226 -0.009199 -0.100529 0.157801 -0.100492 0.157798 -0.120153 0.146910 0.146910 0.144172 0.020037 0.020044 0.020979 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 9 11 Pd P Br C C C C C C 0.327069 -0.019045 -0.221838 -0.500177 0.148575 0.148599 0.046381 0.046417 0.024020 0.00000 1-A. -5.45651502e-01 -1.63860304e+00 1.31636751e-05 2.85404526e+02 -9.91026379e+00 2.08364418e+02 -2.89135782e-03 -5.12288082e-03 1.76729674e+02 -148.7276 -13.5222 -0.0068 0.0104 0.0108 13.0012 22.2143 49.2173 60.0650 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -148.7161 49.0818 60.0312 60.3006 90.6818 100.7847 143.0823 206.4686 254.0075 287.0220 415.4268 427.7291 428.4768 457.5407 609.2290 631.2785 712.2947 750.3547 816.7457 896.8970 973.7411 980.3290 995.5859 1003.5723 1026.0083 1039.0753 1087.1967 1137.8177 1143.6293 1176.1598 1185.7227 1312.7114 1340.8406 1455.2861 1476.4372 1590.8262 1596.1105 2447.6860 2449.1934 2449.5801 3187.3957 3194.0584 3209.3699 3220.7732 3221.6933 8.9895 1.0375 4.3159 5.4483 5.5610 9.3426 29.3137 4.6488 5.6174 12.6256 1.4410 1.2480 2.0644 3.1843 6.4071 5.8771 1.3764 2.5245 1.2412 1.3615 1.3644 5.5059 3.8664 1.5491 1.0847 1.9436 1.6081 1.0253 1.0253 1.0942 1.1417 1.5973 4.4544 1.9999 1.9403 4.9707 5.1904 1.0296 1.0399 1.0416 1.0859 1.0893 1.0939 1.0922 1.0943 0.1171 0.0015 0.0092 0.0117 0.0269 0.0559 0.3536 0.1168 0.2135 0.6128 0.1465 0.1345 0.2233 0.3928 1.4011 1.3799 0.4115 0.8375 0.4878 0.6453 0.7622 3.1176 2.2580 0.9192 0.6727 1.2364 1.1199 0.7821 0.7901 0.8918 0.9458 1.6217 4.7184 2.4955 2.4921 7.4116 7.7907 3.6345 3.6754 3.6823 6.5000 6.5478 6.6383 6.6752 6.6923 136.2066 0.0618 0.8421 9.4456 0.1466 0.6583 40.3048 0.6803 1.5800 52.9960 1.8582 6.6997 0.0170 34.2790 0.3395 73.2943 119.1413 171.0126 1.0704 24.2431 0.5728 128.0822 2.1465 6.0048 348.6969 0.2904 14.5356 17.0012 15.2939 0.5427 0.1685 0.3621 0.0445 3.7404 71.5291 64.6069 10.3428 202.5202 93.4695 55.1179 2.5016 19.5950 24.2162 2.7689 11.7880 46 15 35 6 6 6 6 1 6 1 6 1 1 1 1 1 1 0.04 0.08 0.00 -0.07 0.05 0.00 -0.14 0.04 0.00 -0.03 -0.44 0.00 0.05 -0.25 0.00 0.05 -0.25 0.00 0.20 -0.07 0.01 -0.04 -0.33 -0.01 0.20 -0.07 -0.01 -0.04 -0.33 0.00 0.24 -0.01 0.00 0.27 0.00 0.00 0.27 0.00 0.00 0.33 0.10 0.00 0.00 0.03 -0.01 0.00 0.03 0.01 -0.11 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.17 -0.47 0.33 -0.16 0.47 0.33 0.00 0.00 -0.53 0.00 0.00 0.09 0.00 -0.01 -0.20 0.00 0.00 -0.01 0.00 0.00 0.03 0.13 0.10 0.00 -0.13 -0.10 0.00 0.13 0.10 -0.04 0.22 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