Gaussian 09 GINC-KIMIK2092 MBESORA title EM64L-G09RevA.02 15-Aug-2011 Gaussian 09 11-Jun-2009 EM64L-G09RevA.02 45 45 C1[X(C6H5BrF3PPd)] C1[X(C6H5BrF3PPd)] RB3LYP Gen FTS #p b3lyp/gen pseudo=(read) scrf=(pcm,solvent=thf) opt=(ts,noeigentest,calcfc) freq 346.3571705999999 0 1 AuxInfo=1/0/N:11,7,9,5,6,4,3;15,16,17,2;1/E:(2,3)(4,5);(1,2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.3;;/rA:17PdP4Br2CC3C3C3HC3HC3HHHFFF/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-11810.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 19 19 19 105.9032000 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 18.9984033 18.9984033 18.9984033 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 2.3898 2.6983 2.1436 1.63 1.63 1.63 2.1987 1.4089 1.4063 1.3922 1.0847 1.4058 1.0846 1.4074 1.0868 1.3946 1.0867 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 3 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 14 127.4963 122.303 118.8411 121.1098 96.251 96.3597 95.9019 122.0147 99.0669 115.7784 113.3495 120.9944 118.7615 120.403 120.7973 118.7656 120.7224 120.4999 120.8529 119.129 120.0172 120.5352 119.0659 120.3671 119.7122 120.015 120.2504 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 4 4 6 6 -1 -2 180.0 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.0 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 D33 D34 D35 D36 D37 3 3 3 15 15 16 16 17 17 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 2 2 2 2 2 2 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 4 4 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 5 6 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 56.5818 176.267 -65.7357 168.9416 -55.4333 -71.3731 64.2519 46.6241 -177.7508 119.7324 -58.0384 -150.068 32.1612 -6.5951 175.6341 -128.8591 52.4006 151.6546 -27.0857 7.3713 -171.3689 2.2714 -177.3854 -179.9669 0.3764 -3.8409 178.203 174.9022 -3.0539 1.1485 179.4303 -179.1978 -0.9159 -0.3476 -178.6253 177.5819 -0.6959 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|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 94 102 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= 4371 NPrTT= 21188 LenC2= 3972 LenP2D= 13061. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 277 RedAO= T NBF= 277 NBsUse= 277 1.00D-06 NBFU= 277 Internal Forces: Max 0.000000924 RMS 0.000000232 saddle point Step number 61 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. -0.01975 0.00010 0.00864 0.01383 0.01391 0.01706 0.02005 0.02093 0.02465 0.02490 0.02603 0.02861 0.03169 0.03195 0.03792 0.04013 0.04149 0.05734 0.07827 0.09539 0.10721 0.11010 0.11453 0.11838 0.12101 0.12233 0.12445 0.14496 0.18169 0.19228 0.21093 0.24217 0.24644 0.28223 0.31299 0.35791 0.35879 0.36214 0.36458 0.36508 0.38416 0.40227 0.44022 0.45453 0.49523 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 1000.00000 1000.00000 1000.00000 1000.00000 R7 R2 D10 R1 R3 1 0.61148 -0.28312 0.26125 0.25697 -0.25287 D11 A1 D16 D17 A9 RFO step: Lambda0=1.462947818D-12 Lambda= 0.00000000D+00. 1 2 0.00007227 0.00000000 0.00000000 0.00000000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000323 0.000072 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.273126e-11 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 2.2551 2.5774 2.0341 1.6082 1.6056 1.6057 2.3517 1.402 1.402 1.4 1.0844 1.3999 1.0844 1.3998 1.0862 1.3998 1.0862 1.0857 -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 3 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 14 126.8319 120.2122 120.4474 120.3031 96.6015 96.6634 97.0119 111.3282 111.3378 114.3509 114.3408 122.6168 117.9972 121.0344 120.9676 117.9975 121.0341 120.9677 120.462 119.2449 120.2887 120.462 119.2454 120.2883 120.3445 119.8236 119.8236 -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 4 6 -1 177.0794 -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 D33 D34 D35 D36 3 3 3 15 15 16 16 17 17 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 2 2 2 2 2 2 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 4 4 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 5 6 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 -177.2334 -57.4585 63.0418 -66.3878 71.7731 51.8089 -170.0301 175.7112 -46.1279 131.4997 -48.8133 -149.7965 29.8905 -4.0306 175.6564 -131.4978 48.8132 149.7979 -29.8912 4.0288 -175.6602 1.9543 -178.8036 -177.7329 1.5092 -1.9506 178.8048 177.7386 -1.5059 -0.039 178.912 -179.2731 -0.3222 0.0371 -178.9139 179.2737 -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|-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 15 16 17 8 10 12 13 14 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 9 No pseudopotential on this center. 16 9 No pseudopotential on this center. 17 9 No pseudopotential on this center. Raffenetti 2 on 277 531 292 68 68 1271.3018416440 277 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 0 346.3571705999999 AuxInfo=1/0/N:11,7,9,5,6,4,3;15,16,17,2;1/E:(2,3)(4,5);(1,2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.3;;/rA:17PdP4Br2CC3C3C3HC3HC3HHHFFF/rB:s1;s1;s1s3;s4;s4;s5;s5;s6;s6;s7s9;s7;s9;s11;s2;s2;s2;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.389792 0.000000 2.698343 4.565377 0.000000 2.143575 4.533367 2.198703 0.000000 3.127592 5.413700 3.084394 1.408862 0.000000 2.742721 4.953606 3.043476 1.406252 2.450083 0.000000 4.162969 6.403669 4.336864 2.410525 1.392196 2.806405 0.000000 3.457248 5.555431 3.185987 2.169842 1.084694 3.430777 2.158965 0.000000 3.889942 6.025452 4.324268 2.420004 2.812735 1.405779 2.423066 3.897388 0.000000 2.867627 4.792832 3.100296 2.170806 3.430510 1.084625 3.888562 4.324022 2.168030 0.000000 4.476640 6.672562 4.848258 2.792411 2.434893 2.431692 1.407410 3.421233 1.394569 3.413729 0.000000 5.038729 7.188843 5.168164 3.394764 2.142959 3.893143 1.086773 2.476649 3.407866 4.974908 2.166151 0.000000 4.637163 6.588165 5.137201 3.402447 3.899089 2.154382 3.411874 4.983645 1.086673 2.484743 2.158218 4.311266 0.000000 5.498275 7.615844 5.915707 3.878105 3.414525 3.416057 2.165270 4.314088 2.156206 4.311779 1.085736 2.494240 2.490922 0.000000 3.539963 1.630000 5.222595 5.577278 6.662919 5.771300 7.670364 6.875595 6.922066 5.314370 7.786903 8.544770 7.324524 8.734490 0.000000 3.482257 1.630000 5.995092 5.507933 6.259314 5.740202 7.010719 6.481883 6.552888 5.634440 7.141783 7.729872 6.991618 7.948175 2.427425 0.000000 3.520414 1.630000 5.275975 5.553757 6.210401 6.251184 7.308001 6.074610 7.344333 6.197288 7.817071 7.953479 8.018467 8.775440 2.429488 2.420783 0.000000 C6H5BrF3PPd C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 346.3571705999999 AuxInfo=1/0/N:11,7,9,5,6,4,3;15,16,17,2;1/E:(2,3)(4,5);(1,2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.3;;/rA:17PdP4Br2CC3C3C3HC3HC3HHHFFF/rB:s1;s1;s1s3;s4;s4;s5;s5;s6;s6;s7s9;s7;s9;s11;s2;s2;s2;/rC:;;;;;;;;;;;;;;;;; 0.7478847 0.2719944 0.2247610 -482.68440 -77.28898 -61.76760 -56.33725 -56.33422 -56.33400 -24.74707 -24.74693 -24.74436 -10.26560 -10.21931 -10.21696 -10.21237 -10.21189 -10.20874 -8.53658 -6.74021 -6.55138 -6.54123 -6.54026 -4.90407 -4.90398 -4.89809 -3.43771 -2.67103 -2.66857 -2.66774 -2.65966 -2.65965 -2.13319 -2.10855 -2.10351 -1.27161 -1.22660 -1.22500 -0.88083 -0.78629 -0.77054 -0.73497 -0.68837 -0.62820 -0.61440 -0.56190 -0.56097 -0.53467 -0.53016 -0.48737 -0.48710 -0.47528 -0.47244 -0.45222 -0.45109 -0.44436 -0.43983 -0.42735 -0.41328 -0.38836 -0.36972 -0.36122 -0.32422 -0.30938 -0.29971 -0.28361 -0.26224 -0.25896 -0.24155 -0.23917 -0.22006 -0.09191 -0.05485 -0.04656 -0.03419 -0.02532 -0.00779 0.00266 0.01674 0.01899 0.02054 0.04304 0.04368 0.04923 0.05219 0.05823 0.06447 0.06582 0.07210 0.07518 0.08226 0.08506 0.09267 0.09600 0.10338 0.10934 0.11241 0.12086 0.12240 0.12602 0.12688 0.13258 0.13758 0.15005 0.15943 0.16372 0.17067 0.17393 0.18301 0.18810 0.20083 0.20246 0.20786 0.21482 0.22208 0.22726 0.22902 0.23513 0.24178 0.24781 0.25607 0.25622 0.26276 0.26946 0.27383 0.27693 0.28439 0.29111 0.30084 0.30494 0.30992 0.31867 0.32038 0.32082 0.32888 0.33501 0.34479 0.34954 0.35289 0.36436 0.37222 0.40359 0.43368 0.44256 0.47965 0.48765 0.49017 0.50331 0.51533 0.53802 0.54391 0.54978 0.56378 0.57107 0.58202 0.58925 0.61415 0.64072 0.64875 0.68602 0.69372 0.69959 0.71557 0.71867 0.73209 0.74450 0.75133 0.75916 0.77125 0.77266 0.80502 0.81602 0.82284 0.83468 0.85031 0.86767 0.88235 0.89353 0.91040 0.92862 0.94846 0.95108 0.95490 0.96963 0.98974 1.00229 1.02168 1.03135 1.06593 1.08137 1.09217 1.13114 1.15191 1.16527 1.17207 1.23440 1.25028 1.27988 1.32009 1.33862 1.38153 1.39360 1.40456 1.44306 1.45234 1.49034 1.50015 1.51776 1.56126 1.56258 1.59827 1.63696 1.64013 1.64750 1.67397 1.70439 1.75629 1.76636 1.79731 1.80382 1.80511 1.81456 1.82876 1.83151 1.85451 1.87441 1.88332 1.88501 1.89865 1.92857 1.94488 1.97647 1.98823 2.01131 2.01911 2.02015 2.02690 2.08233 2.09416 2.10512 2.13094 2.15161 2.16409 2.25447 2.26456 2.27799 2.34389 2.36866 2.37408 2.40103 2.44466 2.48064 2.50775 2.51350 2.52958 2.57924 2.58804 2.62023 2.63112 2.66484 2.71894 2.73418 2.78414 2.79912 2.80201 2.80912 2.94868 3.04801 3.15280 3.26641 3.27133 3.30397 3.41428 3.51560 3.87254 8.83583 39.78670 39.81048 40.25924 51.38498 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 F F F 0.157051 1.322063 -0.220837 -0.359533 -0.004612 -0.124481 -0.014544 0.161477 -0.139099 0.168948 -0.129930 0.153442 0.153060 0.151729 -0.423856 -0.422213 -0.428668 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 9 11 15 16 17 Pd P Br C C C C C C F F F 0.157051 1.322063 -0.220837 -0.359533 0.156866 0.044467 0.138898 0.013961 0.021800 -0.423856 -0.422213 -0.428668 0.00000 4.1758 -2.6599 0.1025 4.9521 -105.9065 -104.3213 -97.1471 -10.3954 1.5743 1.3443 -3.4482 -1.8630 5.3112 -10.3954 1.5743 1.3443 14.1180 41.7475 0.1906 -4.1912 -14.0685 8.9050 0.7258 5.8746 -3.2269 2.5409 -3896.3710 -1064.7748 -422.0998 -58.2353 38.0093 50.5036 -1.5400 2.1685 2.0201 -761.6196 -682.0626 -247.7943 -1.4266 -10.7273 19.1988 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 346.3571705999999 AuxInfo=1/1/N:11,7,9,5,6,4;3;15,16,17,2;1/E:(2,3)(4,5);;(1,2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.2;;;/rA:17PdP4BrC3C3C3C3HC3HC3HHHFFF/rB:s1;s1;s1;s4;s4;s5;s5;s6;s6;s7s9;s7;s9;s11;s2;s2;s2;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.255085 0.000000 2.577399 4.323994 0.000000 2.034115 4.281702 2.351710 0.000000 2.859694 4.942011 3.196131 1.402034 0.000000 2.859856 4.942092 3.195970 1.402041 2.459780 0.000000 4.007099 6.022379 4.457585 2.401736 1.399953 2.816758 0.000000 3.070814 4.924597 3.254407 2.170091 1.084404 3.439100 2.167511 0.000000 4.007217 6.022455 4.457452 2.401734 2.816760 1.399938 2.428787 3.900684 0.000000 3.071043 4.924692 3.254142 2.170095 3.439100 1.084405 3.900686 4.330254 2.167499 0.000000 4.470006 6.493649 4.967327 2.768266 2.430308 2.430306 1.399831 3.417415 1.399843 3.417417 0.000000 4.834977 6.720516 5.274131 3.387990 2.150691 3.902904 1.086196 2.488779 3.413707 4.986702 2.161734 0.000000 4.835156 6.720640 5.273941 3.387992 3.902906 2.150684 3.413702 4.986700 1.086196 2.488774 2.161740 4.312258 0.000000 5.512041 7.463768 6.030237 3.853967 3.411173 3.411169 2.156377 4.312327 2.156389 4.312328 1.085702 2.487625 2.487630 0.000000 3.364778 1.608227 5.758592 5.212609 5.696810 5.725886 6.534607 5.735101 6.559672 5.785795 6.925928 7.133626 7.174353 7.766699 0.000000 3.366451 1.605601 4.938295 5.312807 5.738100 6.218221 6.918167 5.421172 7.316372 6.284448 7.623124 7.466204 8.112223 8.603847 2.399595 0.000000 3.364203 1.605713 4.983973 5.304704 6.215346 5.705406 7.295977 6.300363 6.872344 5.384484 7.584049 8.095725 7.408382 8.557619 2.400833 2.405353 0.000000 C6H5BrF3PPd C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 346.3571705999999 AuxInfo=1/1/N:11,7,9,5,6,4;3;15,16,17,2;1/E:(2,3)(4,5);;(1,2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.2;;;/rA:17PdP4BrC3C3C3C3HC3HC3HHHFFF/rB:s1;s1;s1;s4;s4;s5;s5;s6;s6;s7s9;s7;s9;s11;s2;s2;s2;/rC:;;;;;;;;;;;;;;;;; 0.7258715 0.2967603 0.2397129 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= 1106 NPtTot= 155764 NUsed= 163740 NTot= 163772 NSgBfM= 287 287 287 287 287 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 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= 4371 NPrTT= 21188 LenC2= 3989 LenP2D= 13117. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 277 RedAO= T NBF= 277 NBsUse= 277 1.00D-06 NBFU= 277 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= 1106 NPtTot= 155618 NUsed= 163594 NTot= 163626 NSgBfM= 287 287 287 287 287 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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -3560.48157393884 -3564.16532397690 -3.683750038057 -3556.81222074315 7.353103233745 -3571.09575502433 -14.283534281172 -3571.93473780112 -0.838982776791 -3571.88803931078 0.046698490333 -3571.72258745110 0.165451859688 -3572.00350782237 -0.280920371278 -3572.01122211076 -0.007714288390 -3572.01159419318 -0.000372082421 -3572.01165705313 -0.000062859942 -3572.01165796841 -0.000000915283 -3572.01165816846 -0.000000200049 -3572.01165818878 -0.000000020324 -3572.01165819701 -0.000000008228 -3572.01165819744 -0.000000000432 -3572.01165819752 -0.000000000080 -3572.01165819747 0.000000000049 -3572.01165819751 -0.000000000041 -3572.01165820 19 0.4612e-08 2.0242 3.487691679971e+03 -1.102663254537e+04 2.695627365553e+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. 163574 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=928018781. IEnd= 442004 IEndB= 442004 NGot= 2385510400 MDV= 1470170534 LenX= 1470170534 LenY= 1470084829 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=915825688. 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= 2.63D-10 1.85D-07 XBig12= 3.12D-01 2.17D-01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.63D-10 1.85D-07 XBig12= 1.03D-01 6.21D-02. 48 vectors produced by pass 2 Test12= 2.63D-10 1.85D-07 XBig12= 9.46D-03 1.11D-02. 48 vectors produced by pass 3 Test12= 2.63D-10 1.85D-07 XBig12= 8.96D-05 1.39D-03. 45 vectors produced by pass 4 Test12= 2.63D-10 1.85D-07 XBig12= 3.35D-07 7.03D-05. 15 vectors produced by pass 5 Test12= 2.63D-10 1.85D-07 XBig12= 8.88D-10 3.06D-06. 2 vectors produced by pass 6 Test12= 2.63D-10 1.85D-07 XBig12= 3.15D-12 2.46D-07. Inverted reduced A of dimension 254 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 0.000 317.458 -28.214 246.163 7.254 6.764 215.537 1.64289099e+00 -1.04649366e+00 4.03253052e-02 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 9 9 9 0.014187660 0.000373512 -0.006390767 -0.003599431 -0.003589396 0.002077510 -0.001410735 -0.008820658 0.000475296 0.002396170 0.011883950 0.004577787 0.008715339 -0.002731523 -0.004379027 -0.001191815 -0.004134170 0.002874758 -0.000853702 -0.003088891 0.003255766 -0.000514389 0.000707481 0.000052230 0.002579351 0.001333669 0.001289230 -0.000480520 0.000111242 0.000220396 0.000488771 0.001198426 -0.003956804 0.000082580 0.000677883 0.000117754 0.000318595 -0.000183300 -0.000284682 0.000066251 0.000269166 -0.000138020 -0.010017127 -0.005983260 -0.006712666 -0.002664410 0.009948603 -0.003779208 -0.008102588 0.002027266 0.010700445 0.014187660 0.004821744 (Enter /opt/G09/g09/l716.exe) Closed 1 1 1 -3572.01915606357 -3572.01923190497 -0.000075841407 -3572.01923247003 -0.000000565061 -3572.01923244294 0.000000027091 -3572.01923249957 -0.000000056630 -3572.01923250043 -0.000000000861 -3572.01923250065 -0.000000000217 -3572.01923250071 -0.000000000055 -3572.01923250074 -0.000000000036 -3572.01923250070 0.000000000045 -3572.01923250080 -0.000000000107 -3572.01923250 11 0.3486e-08 2.0241 3.487830749363e+03 -1.107226282033e+04 2.718240185966e+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. 163428 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=928018635. IEnd= 441858 IEndB= 441858 NGot= 2385510400 MDV= 1470170680 LenX= 1470170680 LenY= 1470084975 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) PT60738.600S 2011-08-15T19:38:06.000+02:00 -482.67459 -77.28398 -61.75783 -56.32724 -56.32450 -56.32437 -24.74912 -24.74904 -24.74830 -10.25753 -10.21802 -10.21801 -10.21246 -10.21242 -10.20859 -8.52671 -6.73719 -6.54091 -6.53157 -6.53085 -4.90096 -4.90085 -4.89503 -3.46400 -2.66066 -2.65837 -2.65775 -2.65031 -2.65031 -2.16292 -2.13453 -2.12497 -1.28245 -1.23417 -1.23322 -0.88023 -0.77691 -0.77134 -0.73251 -0.69252 -0.62869 -0.61529 -0.56893 -0.56843 -0.54305 -0.53324 -0.49380 -0.49366 -0.47471 -0.47434 -0.45715 -0.45664 -0.44559 -0.44385 -0.43495 -0.41117 -0.39345 -0.37191 -0.35940 -0.32366 -0.31392 -0.30800 -0.29398 -0.27413 -0.27094 -0.25514 -0.25319 -0.23225 -0.10336 -0.05236 -0.04256 -0.02570 -0.02357 -0.00636 0.00618 0.02023 0.02044 0.02640 0.04518 0.04565 0.04883 0.05503 0.06105 0.06469 0.06603 0.07235 0.07767 0.08482 0.08602 0.09520 0.09741 0.10221 0.11079 0.11697 0.12298 0.12404 0.12770 0.12842 0.13512 0.13681 0.14863 0.16070 0.16994 0.17173 0.17789 0.18490 0.19137 0.19855 0.20604 0.21442 0.21504 0.22584 0.22756 0.23140 0.23857 0.24185 0.25332 0.25773 0.25898 0.26563 0.26855 0.27621 0.27954 0.28518 0.29724 0.29823 0.30886 0.31523 0.31914 0.32583 0.32651 0.32890 0.33452 0.34795 0.34941 0.36265 0.36853 0.37055 0.39777 0.43382 0.45872 0.48360 0.48715 0.49953 0.51316 0.51755 0.53609 0.54942 0.55986 0.56139 0.58134 0.58430 0.58914 0.62556 0.64332 0.65133 0.69067 0.69458 0.69823 0.71624 0.72049 0.73833 0.74239 0.75941 0.76472 0.77057 0.77306 0.80303 0.82317 0.82995 0.83077 0.86500 0.87533 0.88484 0.89964 0.90938 0.93806 0.94680 0.96333 0.96553 0.97437 0.99384 1.00026 1.02619 1.04039 1.06649 1.08327 1.08353 1.14916 1.15461 1.15979 1.18958 1.24946 1.27883 1.31747 1.31764 1.35371 1.37969 1.40420 1.41567 1.43249 1.44711 1.48958 1.50248 1.52033 1.56944 1.57185 1.59401 1.60076 1.63916 1.63947 1.67036 1.72085 1.76155 1.76361 1.79757 1.80093 1.80315 1.81796 1.83334 1.83621 1.86145 1.87679 1.88904 1.88968 1.90851 1.92866 1.94790 1.97220 1.99114 2.01301 2.01827 2.03611 2.04039 2.08968 2.09409 2.12757 2.16480 2.16965 2.17931 2.26559 2.26802 2.27317 2.35208 2.36551 2.37400 2.40081 2.44347 2.48348 2.51339 2.52281 2.52541 2.58302 2.60651 2.62573 2.63271 2.70733 2.72360 2.74710 2.78616 2.81050 2.85507 2.85814 2.95109 3.04853 3.16132 3.26859 3.27021 3.30695 3.41581 3.51859 3.87789 8.85269 39.80008 39.83129 40.32658 51.39432 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 F F F 0.245469 1.323322 -0.277871 -0.676606 0.030832 0.047411 -0.072856 0.164588 -0.069702 0.164588 -0.096944 0.153889 0.153887 0.150824 -0.411630 -0.414799 -0.414403 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 9 11 15 16 17 Pd P Br C C C C C C F F F 0.245469 1.323322 -0.277871 -0.676606 0.195419 0.211999 0.081034 0.084185 0.053880 -0.411630 -0.414799 -0.414403 0.00000 1-A. -1.43469818e+00 -1.41848641e+00 2.54130819e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.6466 -3.6054 0.0006 5.1281 -103.0689 -106.6507 -96.3049 10.3237 0.0015 -0.0011 -1.0608 -4.6425 5.7033 10.3237 0.0015 -0.0011 0.3966 39.6074 -0.3780 8.9683 -15.3111 0.0377 -0.2944 5.2868 0.3641 0.0428 -3526.6989 -1106.3470 -425.3077 68.0853 0.2129 -55.1118 -0.6559 -1.1755 0.2235 -717.3561 -628.1776 -254.7805 0.3111 1.0873 -12.2489 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -3572.0192325 3.486E-9 4.652E-6 1.9756346,-5.5758901,3.6002555,6.4450958,1.4416319,-2.5639544 C01 [X(C6H5Br1F3P1Pd1)] -1.662793 -1.1426202 -0.0010249 -0.000000840 0.000005514 0.000000715 0.000001835 0.000010100 0.000001418 -0.000007514 0.000002125 0.000001356 -0.000002564 -0.000001526 0.000000096 -0.000001372 -0.000003184 -0.000000439 -0.000001196 -0.000002664 -0.000000298 0.000000855 -0.000005940 -0.000001284 -0.000002062 -0.000001677 -0.000000120 0.000000788 -0.000005798 -0.000001094 -0.000002071 -0.000001321 -0.000000035 0.000001791 -0.000007620 -0.000001503 0.000001542 -0.000007391 -0.000001479 0.000001550 -0.000007066 -0.000001424 0.000003346 -0.000010115 -0.000002145 0.000005543 0.000011310 0.000001845 0.000000317 0.000012755 0.000001897 0.000000051 0.000012499 0.000002493 346.3571705999999 AuxInfo=1/1/N:11,7,9,5,6,4;3;15,16,17,2;1/E:(2,3)(4,5);;(1,2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.2;;;/rA:17PdP4BrC3C3C3C3HC3HC3HHHFFF/rB:s1;s1;s1;s4;s4;s5;s5;s6;s6;s7s9;s7;s9;s11;s2;s2;s2;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2092 MBESORA title EM64L-G09RevA.02 45 C1[X(C6H5BrF3PPd)] 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 0 346.3571705999999 AuxInfo=1/1/N:11,7,9,5,6,4;3;15,16,17,2;1/E:(2,3)(4,5);;(1,2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.2;;;/rA:17PdP4BrC3C3C3C3HC3HC3HHHFFF/rB:s1;s1;s1;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 19 19 19 105.9032000 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 18.9984033 18.9984033 18.9984033 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 -6.7500000 -6.7500000 -6.7500000 (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 2.2551 2.5774 2.0341 1.6082 1.6056 1.6057 2.3517 1.402 1.402 1.4 1.0844 1.3999 1.0844 1.3998 1.0862 1.3998 1.0862 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 3 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 14 126.8319 120.2122 120.4474 120.3031 96.6015 96.6634 97.0119 111.3282 111.3378 114.3509 114.3408 122.6168 117.9972 121.0344 120.9676 117.9975 121.0341 120.9677 120.462 119.2449 120.2887 120.462 119.2454 120.2883 120.3445 119.8236 119.8236 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 4 4 6 6 -1 -2 177.0794 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 192.8183 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 D34 D35 D36 D37 3 3 3 15 15 16 16 17 17 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 2 2 2 2 2 2 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 4 4 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 5 6 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 -177.2334 -57.4585 63.0418 -66.3878 71.7731 51.8089 -170.0301 175.7112 -46.1279 131.4997 -48.8133 -149.7965 29.8905 -4.0306 175.6564 -131.4978 48.8132 149.7979 -29.8912 4.0288 -175.6602 1.9543 -178.8036 -177.7329 1.5092 -1.9506 178.8048 177.7386 -1.5059 -0.039 178.912 -179.2731 -0.3222 0.0371 -178.9139 179.2737 0.3227 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|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 0.000000924 RMS 0.000000232 saddle point Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. -0.02143 0.00006 0.00755 0.01216 0.01290 0.01392 0.01730 0.02010 0.02087 0.02510 0.02622 0.02686 0.02924 0.03055 0.03751 0.03942 0.04921 0.07294 0.08291 0.10523 0.10693 0.11258 0.11376 0.12259 0.12398 0.12715 0.12943 0.14827 0.18177 0.19237 0.23034 0.28053 0.28175 0.28424 0.35257 0.35884 0.36002 0.36297 0.36544 0.36548 0.38873 0.40807 0.44886 0.45200 0.49639 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 1000.00000 1000.00000 1000.00000 1000.00000 R7 A1 R2 D10 D16 1 0.69786 -0.29604 -0.24823 0.24069 -0.23961 D11 D17 R3 R1 D8 Angle between quadratic step and forces= 81.58 degrees. 1 2 0.00021341 0.00000004 0.00000004 0.00000000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.001009 0.000213 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.142016e-10 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 2.2551 2.5774 2.0341 1.6082 1.6056 1.6057 2.3517 1.402 1.402 1.4 1.0844 1.3999 1.0844 1.3998 1.0862 1.3998 1.0862 1.0857 -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 3 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 14 126.8319 120.2122 120.4474 120.3031 96.6015 96.6634 97.0119 111.3282 111.3378 114.3509 114.3408 122.6168 117.9972 121.0344 120.9676 117.9975 121.0341 120.9677 120.462 119.2449 120.2887 120.462 119.2454 120.2883 120.3445 119.8236 119.8236 -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 4 6 -1 177.0794 -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 D33 D34 D35 D36 3 3 3 15 15 16 16 17 17 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 2 2 2 2 2 2 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 4 4 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 5 6 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 -177.2334 -57.4585 63.0418 -66.3878 71.7731 51.8089 -170.0301 175.7112 -46.1279 131.4997 -48.8133 -149.7965 29.8905 -4.0306 175.6564 -131.4978 48.8132 149.7979 -29.8912 4.0288 -175.6602 1.9543 -178.8036 -177.7329 1.5092 -1.9506 178.8048 177.7386 -1.5059 -0.039 178.912 -179.2731 -0.3222 0.0371 -178.9139 179.2737 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 0.000000 2.255085 0.000000 2.577399 4.323994 0.000000 2.034115 4.281702 2.351710 0.000000 2.859694 4.942011 3.196131 1.402034 0.000000 2.859856 4.942092 3.195970 1.402041 2.459780 0.000000 4.007099 6.022379 4.457585 2.401736 1.399953 2.816758 0.000000 3.070814 4.924597 3.254407 2.170091 1.084404 3.439100 2.167511 0.000000 4.007217 6.022455 4.457452 2.401734 2.816760 1.399938 2.428787 3.900684 0.000000 3.071043 4.924692 3.254142 2.170095 3.439100 1.084405 3.900686 4.330254 2.167499 0.000000 4.470006 6.493649 4.967327 2.768266 2.430308 2.430306 1.399831 3.417415 1.399843 3.417417 0.000000 4.834977 6.720516 5.274131 3.387990 2.150691 3.902904 1.086196 2.488779 3.413707 4.986702 2.161734 0.000000 4.835156 6.720640 5.273941 3.387992 3.902906 2.150684 3.413702 4.986700 1.086196 2.488774 2.161740 4.312258 0.000000 5.512041 7.463768 6.030237 3.853967 3.411173 3.411169 2.156377 4.312327 2.156389 4.312328 1.085702 2.487625 2.487630 0.000000 3.364778 1.608227 5.758592 5.212609 5.696810 5.725886 6.534607 5.735101 6.559672 5.785795 6.925928 7.133626 7.174353 7.766699 0.000000 3.366451 1.605601 4.938295 5.312807 5.738100 6.218221 6.918167 5.421172 7.316372 6.284448 7.623124 7.466204 8.112223 8.603847 2.399595 0.000000 3.364203 1.605713 4.983973 5.304704 6.215346 5.705406 7.295977 6.300363 6.872344 5.384484 7.584049 8.095725 7.408382 8.557619 2.400833 2.405353 0.000000 C6H5BrF3PPd C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 346.3571705999999 AuxInfo=1/1/N:11,7,9,5,6,4;3;15,16,17,2;1/E:(2,3)(4,5);;(1,2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.2;;;/rA:17PdP4BrC3C3C3C3HC3HC3HHHFFF/rB:s1;s1;s1;s4;s4;s5;s5;s6;s6;s7s9;s7;s9;s11;s2;s2;s2;/rC:;;;;;;;;;;;;;;;;; 0.7258715 0.2967603 0.2397129 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= 4371 NPrTT= 21188 LenC2= 3989 LenP2D= 13117. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 277 RedAO= T NBF= 277 NBsUse= 277 1.00D-06 NBFU= 277 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= 1106 NPtTot= 155618 NUsed= 163594 NTot= 163626 NSgBfM= 287 287 287 287 287 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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -3572.01923250078 -3572.01923250 1 0.6355e-08 2.0241 3.487830749090e+03 -1.107226282129e+04 2.718240187195e+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. 163428 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=928018635. IEnd= 441858 IEndB= 441858 NGot= 2385510400 MDV= 1470170680 LenX= 1470170680 LenY= 1470084975 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=915825688. 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. 51 vectors produced by pass 0 Test12= 2.63D-14 1.85D-09 XBig12= 3.14D+02 1.04D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.63D-14 1.85D-09 XBig12= 4.64D+01 1.17D+00. 51 vectors produced by pass 2 Test12= 2.63D-14 1.85D-09 XBig12= 1.47D+00 2.15D-01. 51 vectors produced by pass 3 Test12= 2.63D-14 1.85D-09 XBig12= 1.20D-02 2.16D-02. 51 vectors produced by pass 4 Test12= 2.63D-14 1.85D-09 XBig12= 7.28D-05 1.13D-03. 51 vectors produced by pass 5 Test12= 2.63D-14 1.85D-09 XBig12= 1.87D-07 6.08D-05. 24 vectors produced by pass 6 Test12= 2.63D-14 1.85D-09 XBig12= 3.18D-10 2.67D-06. 9 vectors produced by pass 7 Test12= 2.63D-14 1.85D-09 XBig12= 1.15D-12 2.09D-07. 6 vectors produced by pass 8 Test12= 2.63D-14 1.85D-09 XBig12= 7.74D-14 4.80D-08. 3 vectors produced by pass 9 Test12= 2.63D-14 1.85D-09 XBig12= 4.73D-16 5.54D-09. 1 vectors produced by pass 10 Test12= 2.63D-14 1.85D-09 XBig12= 1.81D-16 2.35D-09. Inverted reduced A of dimension 349 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 217.59 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. 282.903 20.593 199.615 -0.008 -0.002 170.254 308.453 21.417 244.986 -0.003 -0.002 217.382 (Enter /opt/G09/g09/l716.exe) PT3702.300S 2011-08-15T19:45:52.000+02:00 -482.67459 -77.28398 -61.75783 -56.32724 -56.32450 -56.32437 -24.74912 -24.74904 -24.74830 -10.25753 -10.21802 -10.21801 -10.21246 -10.21242 -10.20859 -8.52671 -6.73719 -6.54091 -6.53157 -6.53085 -4.90096 -4.90085 -4.89503 -3.46400 -2.66066 -2.65837 -2.65775 -2.65031 -2.65031 -2.16292 -2.13453 -2.12497 -1.28245 -1.23417 -1.23322 -0.88023 -0.77691 -0.77134 -0.73251 -0.69252 -0.62869 -0.61529 -0.56893 -0.56843 -0.54305 -0.53324 -0.49380 -0.49366 -0.47471 -0.47434 -0.45715 -0.45664 -0.44559 -0.44385 -0.43495 -0.41117 -0.39345 -0.37191 -0.35940 -0.32366 -0.31392 -0.30800 -0.29398 -0.27413 -0.27094 -0.25514 -0.25319 -0.23225 -0.10336 -0.05236 -0.04256 -0.02570 -0.02357 -0.00636 0.00618 0.02023 0.02044 0.02640 0.04518 0.04565 0.04883 0.05503 0.06105 0.06469 0.06603 0.07235 0.07767 0.08482 0.08602 0.09520 0.09741 0.10221 0.11079 0.11697 0.12298 0.12404 0.12770 0.12842 0.13512 0.13681 0.14863 0.16070 0.16994 0.17173 0.17789 0.18490 0.19137 0.19855 0.20604 0.21442 0.21504 0.22584 0.22756 0.23140 0.23857 0.24185 0.25332 0.25773 0.25898 0.26563 0.26855 0.27621 0.27954 0.28518 0.29724 0.29823 0.30886 0.31523 0.31914 0.32583 0.32651 0.32890 0.33452 0.34795 0.34941 0.36265 0.36853 0.37055 0.39777 0.43382 0.45872 0.48360 0.48715 0.49953 0.51316 0.51755 0.53609 0.54942 0.55986 0.56139 0.58134 0.58430 0.58914 0.62556 0.64332 0.65133 0.69067 0.69458 0.69823 0.71624 0.72049 0.73833 0.74239 0.75941 0.76472 0.77057 0.77306 0.80303 0.82317 0.82995 0.83077 0.86500 0.87533 0.88484 0.89964 0.90938 0.93806 0.94680 0.96333 0.96553 0.97437 0.99384 1.00026 1.02619 1.04039 1.06649 1.08327 1.08353 1.14916 1.15461 1.15979 1.18958 1.24946 1.27883 1.31747 1.31764 1.35371 1.37969 1.40420 1.41567 1.43249 1.44711 1.48958 1.50248 1.52033 1.56944 1.57185 1.59401 1.60076 1.63916 1.63947 1.67036 1.72085 1.76155 1.76361 1.79757 1.80093 1.80315 1.81796 1.83334 1.83621 1.86145 1.87679 1.88904 1.88968 1.90851 1.92866 1.94790 1.97220 1.99114 2.01301 2.01827 2.03611 2.04039 2.08968 2.09409 2.12757 2.16480 2.16965 2.17931 2.26559 2.26802 2.27317 2.35208 2.36551 2.37400 2.40081 2.44347 2.48348 2.51339 2.52281 2.52541 2.58302 2.60651 2.62573 2.63271 2.70733 2.72360 2.74710 2.78616 2.81050 2.85507 2.85814 2.95109 3.04853 3.16132 3.26859 3.27021 3.30695 3.41581 3.51859 3.87789 8.85269 39.80008 39.83129 40.32658 51.39432 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 F F F 0.245469 1.323322 -0.277871 -0.676605 0.030831 0.047411 -0.072856 0.164588 -0.069702 0.164588 -0.096944 0.153889 0.153887 0.150824 -0.411630 -0.414799 -0.414403 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 9 11 15 16 17 Pd P Br C C C C C C F F F 0.245469 1.323322 -0.277871 -0.676605 0.195419 0.211999 0.081034 0.084185 0.053880 -0.411630 -0.414799 -0.414403 0.00000 1-A. -1.43469823e+00 -1.41848626e+00 2.54152237e-04 2.82903152e+02 2.05931602e+01 1.99615342e+02 -8.49811520e-03 -2.15440498e-03 1.70254164e+02 -149.9273 -17.4727 -10.1744 0.0080 0.0100 0.0105 9.8188 13.2179 38.7630 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 -149.9131 6.9819 36.9596 41.2388 87.6065 87.8824 149.6994 152.8807 196.1518 208.4846 217.9278 275.5584 332.9436 333.1974 422.4364 439.2410 470.4716 606.7230 641.6795 712.5508 749.2173 798.3380 805.2701 811.2005 819.0635 911.1631 980.1096 985.0184 1005.8779 1011.0035 1042.1764 1089.4132 1178.7315 1186.8308 1316.9870 1337.4497 1459.1868 1478.1494 1587.3984 1604.3149 3192.8008 3199.6504 3212.9078 3223.2837 3224.3741 9.6772 16.7597 14.8167 11.8934 9.7322 4.8389 31.3844 11.3610 31.8263 9.5329 6.3821 9.9199 19.8389 19.8879 2.9025 5.6363 7.0334 6.3771 6.0636 1.4608 2.3289 22.3759 21.4589 15.4104 1.2509 1.3574 1.3694 6.4608 2.1509 2.3041 1.8603 1.5997 1.0949 1.1410 1.5353 4.7395 2.0163 1.9764 4.9486 5.4714 1.0862 1.0893 1.0938 1.0926 1.0951 0.1281 0.0005 0.0119 0.0119 0.0440 0.0220 0.4144 0.1564 0.7215 0.2441 0.1786 0.4438 1.2957 1.3009 0.3052 0.6407 0.9172 1.3831 1.4710 0.4370 0.7702 8.4024 8.1986 5.9748 0.4944 0.6640 0.7751 3.6934 1.2822 1.3876 1.1904 1.1186 0.8963 0.9469 1.5689 4.9950 2.5295 2.5442 7.3469 8.2972 6.5237 6.5705 6.6527 6.6884 6.7081 142.9977 0.2571 3.3572 1.0206 2.6991 0.5692 28.6785 0.3833 1.9873 2.1364 0.0819 20.3278 10.1206 10.7499 0.2279 216.2231 112.0263 0.3274 82.8165 109.7068 302.2794 290.4451 237.4096 875.4328 3.0337 15.7652 0.3758 83.0847 4.6907 13.1847 2.0497 12.4701 0.1847 1.4461 0.0856 2.3872 6.1704 68.7147 55.5396 9.1622 0.9385 14.3691 15.2157 0.8925 14.5138 46 15 35 6 6 6 6 1 6 1 6 1 1 1 9 9 9 -0.07 0.04 0.00 0.06 0.08 0.00 0.15 0.08 0.00 0.08 -0.44 0.00 -0.01 -0.27 0.00 -0.01 -0.27 0.00 -0.17 -0.09 -0.01 0.07 -0.33 0.00 -0.17 -0.09 0.01 0.07 -0.33 0.00 -0.22 -0.02 0.00 -0.25 -0.01 0.00 -0.25 -0.01 0.00 -0.32 0.10 0.00 -0.06 0.04 0.00 0.05 0.03 -0.01 0.05 0.03 0.01 0.00 0.02 -0.03 0.00 0.00 -0.02 -0.01 0.01 0.14 0.00 -0.01 -0.02 0.01 0.07 -0.05 0.00 -0.09 -0.05 0.01 0.06 -0.11 0.01 0.14 -0.02 0.01 -0.10 -0.11 0.00 -0.15 -0.02 0.02 -0.02 -0.14 0.02 0.12 -0.14 0.01 -0.16 -0.14 0.02 -0.03 -0.19 -0.04 -0.04 0.48 -0.05 -0.44 -0.29 0.08 0.41 -0.24 0.01 0.17 -0.01 0.00 -0.06 0.00 -0.11 0.11 -0.01 0.04 -0.06 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