Gaussian 09 GINC-KIMIK2161 CBGUSER 000151606 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 176.93370639999995 0 1 AuxInfo=1/0/N:7,8,9,1,2,3,4,5,6/E:(1,2)(4,5)(6,7)(8,9)/rA:11ClClFFOOCCCHH/rB:;;;;;s1s5;s2s6s7;s3s4s5s6;s7;s8;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21022.inp" -scrdir="/scratch/" chk=000151606.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000151606 1 2 3 4 5 6 7 8 9 10 11 35 35 19 19 16 16 12 12 12 1 1 34.9688527 34.9688527 18.9984033 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 3 1 1 0 0 0 0 0 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 2 3 4 5 5 6 6 7 7 8 7 8 9 9 7 9 8 9 8 10 11 1.7855 1.7857 1.3534 1.3534 1.4269 1.4236 1.4269 1.4238 1.5137 1.0936 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 7 8 1 1 1 5 5 8 2 2 2 6 6 7 3 3 3 4 4 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 5 8 10 8 10 10 6 7 11 7 11 11 4 5 6 5 6 6 104.6934 104.6836 108.6338 111.0833 107.1497 104.7321 110.6401 114.5117 108.6373 111.0903 107.1448 104.7189 110.644 114.5157 108.2302 109.2205 109.0969 109.1106 109.2014 111.9085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 9 9 9 7 7 7 9 9 9 8 8 8 1 1 1 5 5 5 10 10 10 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 8 8 8 9 9 9 8 8 8 8 8 8 8 8 8 1 8 10 3 4 6 2 7 11 3 4 5 2 6 11 2 6 11 2 6 11 -94.2246 24.5386 148.4182 111.0152 -130.8578 -9.8928 -94.1654 24.6007 148.479 -130.9847 110.9074 -10.005 -157.0599 85.8458 -35.5163 85.8459 -31.2484 -152.6106 -35.5182 -152.6126 86.0253 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 62 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 11 11 11 1.00e+00 60 F 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= 2211 NPrTT= 10924 LenC2= 2034 LenP2D= 7072. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 5.72D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 62 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00973 0.01400 0.04757 0.05340 0.06892 0.07982 0.09642 0.10153 0.11876 0.14197 0.16456 0.17288 0.18017 0.18540 0.20987 0.23118 0.27285 0.29249 0.31350 0.34398 0.34404 0.38366 0.38522 0.41792 0.41910 0.53814 0.54307 RFO step: Lambda=-4.40419721D-05 EMin= 9.72760877D-03 1 2 3 0.00213579 0.00000602 0.00000000 0.00001539 0.00001402 0.00001402 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 3.55930 3.55936 2.64841 2.64848 2.74181 2.72062 2.74177 2.72069 2.92263 2.06893 2.06893 1.88554 1.88548 1.94555 1.90730 1.86592 1.81232 1.89960 2.03431 1.94559 1.90725 1.86592 1.81232 1.89959 2.03433 1.85659 1.95757 1.89813 1.89816 1.95755 1.89664 -1.65660 0.39480 2.57278 1.93761 -2.29703 -0.16149 -1.65617 0.39518 2.57320 -2.29768 1.93699 -0.16213 -2.60950 1.59587 -0.49266 1.59589 -0.48192 -2.57045 -0.49264 -2.57045 1.62420 0.00097 0.00097 -0.00024 -0.00025 -0.00134 -0.00149 -0.00134 -0.00150 -0.00097 -0.00018 -0.00018 0.00023 0.00024 -0.00010 0.00021 -0.00021 -0.00016 0.00028 -0.00003 -0.00010 0.00022 -0.00021 -0.00016 0.00029 -0.00003 -0.00030 -0.00022 0.00042 0.00042 -0.00022 -0.00012 -0.00016 -0.00005 -0.00002 0.00030 0.00006 -0.00001 -0.00016 -0.00005 -0.00002 0.00007 0.00030 -0.00001 -0.00005 0.00005 -0.00018 0.00005 0.00014 -0.00008 -0.00018 -0.00008 -0.00031 0.00393 0.00392 0.00172 0.00172 -0.00127 -0.00240 -0.00128 -0.00242 -0.00211 -0.00027 -0.00027 0.00187 0.00189 -0.00025 -0.00325 -0.00087 0.00069 0.00079 0.00293 -0.00025 -0.00326 -0.00086 0.00069 0.00080 0.00293 0.00094 0.00089 -0.00090 -0.00091 0.00088 -0.00084 -0.00229 -0.00585 -0.00157 0.00123 0.00235 0.00235 -0.00236 -0.00593 -0.00165 0.00247 0.00135 0.00249 0.00479 0.00628 0.00317 0.00627 0.00775 0.00464 0.00317 0.00465 0.00154 0.00464 0.00463 -0.00052 -0.00053 -0.00339 -0.00302 -0.00338 -0.00305 -0.00175 -0.00053 -0.00053 -0.00048 -0.00046 -0.00133 0.00155 -0.00303 0.00004 0.00334 -0.00051 -0.00134 0.00157 -0.00304 0.00005 0.00335 -0.00052 -0.00387 -0.00127 0.00267 0.00266 -0.00125 0.00092 -0.00137 -0.00016 0.00105 0.00305 -0.00078 -0.00010 -0.00151 -0.00028 0.00092 -0.00055 0.00327 0.00011 -0.00154 -0.00075 -0.00469 -0.00076 0.00003 -0.00391 -0.00468 -0.00390 -0.00783 0.00857 0.00856 0.00121 0.00119 -0.00466 -0.00543 -0.00465 -0.00547 -0.00387 -0.00080 -0.00080 0.00138 0.00141 -0.00156 -0.00170 -0.00388 0.00068 0.00410 0.00242 -0.00158 -0.00168 -0.00389 0.00069 0.00412 0.00241 -0.00292 -0.00037 0.00177 0.00176 -0.00036 0.00006 -0.00367 -0.00603 -0.00053 0.00428 0.00157 0.00226 -0.00389 -0.00624 -0.00074 0.00193 0.00462 0.00260 0.00325 0.00552 -0.00152 0.00551 0.00777 0.00073 -0.00152 0.00074 -0.00630 3.56787 3.56792 2.64962 2.64967 2.73716 2.71519 2.73712 2.71523 2.91876 2.06813 2.06813 1.88692 1.88690 1.94399 1.90560 1.86204 1.81300 1.90370 2.03673 1.94401 1.90557 1.86203 1.81300 1.90371 2.03674 1.85366 1.95721 1.89990 1.89991 1.95720 1.89669 -1.66027 0.38877 2.57225 1.94189 -2.29545 -0.15923 -1.66006 0.38895 2.57246 -2.29575 1.94160 -0.15952 -2.60625 1.60139 -0.49419 1.60140 -0.47415 -2.56973 -0.49416 -2.56971 1.61790 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001499 0.000492 0.006188 0.002138 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.183602e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 2 3 4 5 5 6 6 7 7 8 7 8 9 9 7 9 8 9 8 10 11 1.8835 1.8835 1.4015 1.4015 1.4509 1.4397 1.4509 1.4397 1.5466 1.0948 1.0948 -DE/DX = 0.001|-DE/DX = 0.001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0013|-DE/DX = -0.0015|-DE/DX = -0.0013|-DE/DX = -0.0015|-DE/DX = -0.001|-DE/DX = -0.0002|-DE/DX = -0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 7 8 1 1 1 5 5 8 2 2 2 6 6 7 3 3 3 4 4 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 5 8 10 8 10 10 6 7 11 7 11 11 4 5 6 5 6 6 108.0336 108.0302 111.4717 109.2802 106.9093 103.8382 108.839 116.5571 111.4742 109.2773 106.9091 103.838 108.8384 116.5587 106.3747 112.1607 108.755 108.7563 112.1595 108.6692 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 9 9 9 7 7 7 9 9 9 8 8 8 1 1 1 5 5 5 10 10 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 9 9 9 8 8 8 9 9 9 8 8 8 8 8 8 8 8 1 8 10 3 4 6 2 7 11 3 4 5 2 6 11 2 6 11 2 6 -94.9161 22.6202 147.4096 111.0169 -131.6099 -9.2524 -94.8917 22.6424 147.4333 -131.6473 110.9811 -9.2891 -149.5134 91.4366 -28.2275 91.438 -27.6121 -147.2761 -28.226 -147.2761 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001 1 0 0 0 0 0 0 0 0 0 0 0 176.93370639999995 AuxInfo=1/0/N:7,8,9,1,2,3,4,5,6/E:(1,2)(4,5)(6,7)(8,9)/rA:11ClClFFOOCCCHH/rB:;;;;;s1s5;s2s6s7;s3s4s5s6;s7;s8;/rC:;;;;;;;;;;; 0.000000 4.300644 0.000000 3.469844 4.555773 0.000000 4.555997 3.467149 2.193020 0.000000 2.617673 3.270002 2.264265 2.262686 0.000000 3.269606 2.617898 2.262664 2.264095 2.359285 0.000000 1.785533 2.724922 3.127452 3.288795 1.426879 2.329180 0.000000 2.724691 1.785670 3.289642 3.126241 2.329335 1.426946 1.513706 0.000000 3.265664 3.265096 1.353411 1.353365 1.423591 1.423755 2.256780 2.256814 0.000000 2.352794 2.806980 4.124680 3.980300 2.081355 3.280595 1.093599 2.204730 3.173104 0.000000 2.806775 2.352820 3.981781 4.123706 3.280689 2.081428 2.204744 1.093556 3.173411 2.775776 0.000000 1.3818475 1.1719888 0.7383313 -18.86325 -10.19626 -10.06476 -10.06465 -9.21611 -9.21607 -7.04183 -7.04181 -7.02787 -7.02786 -7.02755 -7.02754 -1.23497 -1.15425 -1.09874 -1.02825 -0.85439 -0.82457 -0.71655 -0.65970 -0.64053 -0.56780 -0.56083 -0.51565 -0.50943 -0.48852 -0.44764 -0.42175 -0.40024 -0.39763 -0.39023 -0.38267 -0.37242 -0.33782 -0.31443 -0.30374 -0.30276 -0.30065 -0.29650 -0.06143 -0.01051 -0.00761 0.04241 0.06503 0.07230 0.08864 0.08873 0.12124 0.14866 0.17962 0.24032 0.24374 0.26243 0.26485 0.28372 0.30760 0.32712 0.34212 0.37287 0.38611 0.55766 0.56216 0.61735 0.62499 0.64106 0.68666 0.68810 0.70589 0.75021 0.75750 0.76544 0.80768 0.85531 0.85724 0.89118 0.92876 0.93047 0.96568 0.98231 1.07075 1.11366 1.14454 1.15253 1.18222 1.56320 1.70499 1.86900 2.09064 5.84962 5.85999 5.86494 5.86796 5.88310 5.88775 8.57282 8.73503 22.23439 22.39003 22.49078 41.42788 41.50628 52.92425 52.99677 217.44539 217.63132 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.73535 -100.73534 -24.32431 -24.32430 -18.86328 -18.86325 -10.19626 -10.06476 -10.06465 -9.21611 -9.21607 -7.04183 -7.04181 -7.02787 -7.02786 -7.02755 -7.02754 -1.23497 -1.15425 -1.09874 -1.02825 -0.85439 -0.82457 -0.71655 -0.65970 -0.64053 -0.56780 -0.56083 -0.51565 -0.50943 -0.48852 -0.44764 -0.42175 -0.40024 -0.39763 -0.39023 -0.38267 -0.37242 -0.33782 -0.31443 -0.30374 -0.30276 -0.30065 -0.29650 -0.06143 -0.01051 -0.00761 0.04241 0.06503 0.07230 0.08864 0.08873 0.12124 0.14866 0.17962 0.24032 0.24374 0.26243 0.26485 0.28372 0.30760 0.32712 0.34212 0.37287 0.38611 0.55766 0.56216 0.61735 0.62499 0.64106 0.68666 0.68810 0.70589 0.75021 0.75750 0.76544 0.80768 0.85531 0.85724 0.89118 0.92876 0.93047 0.96568 0.98231 1.07075 1.11366 1.14454 1.15253 1.18222 1.56320 1.70499 1.86900 2.09064 5.84962 5.85999 5.86494 5.86796 5.88310 5.88775 8.57282 8.73503 22.23439 22.39003 22.49078 41.42788 41.50628 52.92425 52.99677 217.44539 217.63132 0.39710 0.00805 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.09537 -0.06749 0.00141 0.00003 -0.00008 0.00001 0.00002 0.00000 0.00030 0.00008 0.00195 -0.00195 0.01746 -0.02234 0.01726 -0.00799 -0.00608 -0.00209 0.00324 0.00467 0.00235 0.00984 0.00592 -0.00249 -0.00135 -0.00175 0.00065 -0.00016 0.00041 -0.00038 0.00009 -0.00020 0.00007 -0.00056 0.00040 0.00787 0.00066 -0.00597 0.00056 -0.00141 0.00169 0.00090 0.00227 -0.00453 -0.00356 -0.00156 0.00625 0.00015 -0.00091 0.00059 -0.00090 0.00224 0.00144 0.00283 0.00248 -0.00970 0.00974 0.01432 0.00281 -0.00286 -0.00369 0.00400 -0.00170 0.00297 0.00125 -0.00298 0.00727 -0.00761 0.00900 -0.00962 -0.00266 -0.00094 0.01055 0.00603 -0.00792 0.00205 0.00027 -0.00840 -0.00666 0.00477 -0.00361 -0.00181 -0.00177 0.00157 0.00090 0.00010 0.00192 0.00132 -0.00331 0.00160 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-0.02330 -0.00874 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S 0.74385 1.22401 0.97430 1.01138 1.09246 0.90545 1.80228 1.78569 1.80015 0.22700 0.22853 0.22707 0.92134 0.70844 0.89522 0.92354 0.56889 0.86734 0.74385 1.22401 0.97430 1.01138 1.09245 0.90547 1.80230 1.78567 1.80015 0.22700 0.22853 0.22707 0.92156 0.70818 0.89521 0.92402 0.56847 0.86741 1.13099 0.86123 1.03383 0.89058 1.30869 1.24710 1.37649 0.40890 0.38943 0.45890 1.13099 0.86123 1.03382 0.89057 1.30852 1.24726 1.37651 0.40878 0.38954 0.45887 1.13244 0.85915 0.96186 0.88172 0.98019 1.30320 1.13893 0.13059 0.42979 0.32998 1.13244 0.85915 0.96187 0.88180 0.98051 1.30300 1.13867 0.13104 0.42954 0.32990 1.17446 0.81391 0.74834 0.69071 0.80906 0.82079 0.92760 0.15125 0.05345 0.19422 1.17446 0.81391 0.74833 0.69078 0.80925 0.82064 0.92748 0.15159 0.05322 0.19420 1.17464 0.81410 0.82097 0.17422 0.80205 0.77223 0.78735 0.04053 0.07611 0.14150 0.50653 0.14685 0.50654 0.14680 -3.0860 0.0033 -0.0009 3.0860 -62.5167 -68.8999 -64.4416 -0.0076 -0.0011 0.0523 2.7694 -3.6138 0.8445 -0.0076 -0.0011 0.0523 62.8537 -0.0900 -0.0039 25.2793 -0.0124 -0.0002 16.3035 -0.0183 0.0036 -0.2899 -707.2933 -820.4003 -182.1937 -0.1775 0.0185 -0.0838 -1.9683 0.0165 10.8905 -267.6530 -135.5416 -170.0820 7.8541 -0.0197 -0.0630 0 0 0 0 0 0 0 0 0 0 0 176.93370639999995 AuxInfo=1/0/N:7,8,9,1,2,3,4,5,6/E:(1,2)(4,5)(6,7)(8,9)/rA:11ClClFFOOCCCHH/rB:;;;;;s1s5;s2s6s7;s3s4s5s6;s7;s8;/rC:;;;;;;;;;;; 0.000000 4.422169 0.000000 3.742033 4.796034 0.000000 4.796209 3.741153 2.244075 0.000000 2.766466 3.405717 2.357758 2.309661 0.000000 3.405707 2.766515 2.309647 2.357804 2.339343 0.000000 1.883502 2.804115 3.273653 3.401387 1.450906 2.360165 0.000000 2.804137 1.883533 3.401574 3.273313 2.360186 1.450882 1.546587 0.000000 3.470615 3.470346 1.401480 1.401515 1.439690 1.439730 2.339048 2.339011 0.000000 2.438402 2.848918 4.248996 4.044108 2.080786 3.308195 1.094832 2.259349 3.225075 0.000000 2.849007 2.438426 4.044534 4.248761 3.308229 2.080757 2.259368 1.094832 3.225148 2.898117 0.000000 1.2145786 1.1178350 0.6728329 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 107 107 107 107 107 MxSgAt= 11 MxSgA2= 11. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 11 11 11 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 11 11 11 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 11 11 11 1.00e+00 60 F 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= 2211 NPrTT= 10924 LenC2= 2016 LenP2D= 6955. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 6.74D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 106 107 107 107 107 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -1384.94141100294 -1384.94495608476 -0.003545081820 -1385.08217806780 -0.137221983040 -1385.08311153277 -0.000933464966 -1385.08533138489 -0.002219852122 -1385.08547069316 -0.000139308269 -1385.08547693308 -0.000006239924 -1385.08547833517 -0.000001402091 -1385.08573638451 -0.000258049340 -1385.08573749520 -0.000001110690 -1385.08573747561 0.000000019597 -1385.08573751952 -0.000000043912 -1385.08573752232 -0.000000002804 -1385.08573752242 -0.000000000093 -1385.08573752246 -0.000000000039 -1385.08573752247 -0.000000000019 -1385.08573752 16 1.381498455058e+03 -4.660159573861e+03 1.205684416560e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19627313. IVT= 56852 IEndB= 56852 NGot= 2818572288 MDV= 2799876872 LenX= 2799876872 LenY= 2799864331 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.21410913e+00 1.28027871e-03 -3.38713106e-04 1 2 3 4 5 6 7 8 9 10 11 17 17 9 9 8 8 6 6 6 1 1 -0.012871644 -0.035082488 0.017514739 -0.012760623 0.035062984 -0.017499944 0.026864978 -0.026151634 0.016527582 0.026944030 0.026155599 -0.016603645 0.000864602 0.009991440 -0.008416297 0.000785677 -0.010015906 0.008387544 -0.015091238 0.007407882 -0.022053353 -0.015021952 -0.007340264 0.022020455 -0.001796640 -0.000013834 0.000102173 0.001049921 0.002306920 -0.002730591 0.001032889 -0.002320698 0.002751338 0.035082488 0.016212176 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1385.10176572049 -1385.10204779378 -0.000282073283 -1385.10201952970 0.000028264079 -1385.10207132040 -0.000051790708 -1385.10207170660 -0.000000386198 -1385.10214138994 -0.000069683335 -1385.10214205339 -0.000000663449 -1385.10214200144 0.000000051944 -1385.10214207285 -0.000000071403 -1385.10214207365 -0.000000000804 -1385.10214207374 -0.000000000090 -1385.10214207374 -0.000000000001 -1385.10214207375 -0.000000000008 -1385.10214207 13 1.380692840235e+03 -4.609725612243e+03 1.181057317294e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19627313. IVT= 56852 IEndB= 56852 NGot= 2818572288 MDV= 2799876872 LenX= 2799876872 LenY= 2799864331 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.735294 -100.735291 -24.326525 -24.326512 -18.872981 -18.872976 -10.202902 -10.076457 -10.076378 -9.214032 -9.213996 -7.040070 -7.040066 -7.026093 -7.026088 -7.025740 -7.025736 -1.208830 -1.137698 -1.089273 -1.017299 -0.835016 -0.801176 -0.722231 -0.658627 -0.636092 -0.559966 -0.551972 -0.513424 -0.505672 -0.479416 -0.433994 -0.418146 -0.397256 -0.392309 -0.390202 -0.378840 -0.369266 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2.767390 2.867095 3.248571 2.629684 2.706757 2.704196 2.519014 2.403000 2.423301 2.430540 2.910456 2.830929 2.708602 2.839918 3.331080 3.902793 3.242001 1.638854 1.713020 2.082163 3.067882 1.857070 1.402218 1.532458 1.954617 1.612449 1.746126 2.180978 1.689302 1.598993 2.310993 3.260517 3.126173 3.039706 3.195334 2.791857 3.215868 3.252325 3.201753 3.188922 2.829447 2.871161 2.893549 3.270276 3.036784 3.333322 3.440932 3.087337 3.305339 3.115416 3.326028 3.383965 2.859006 2.855646 3.444078 5.300099 5.507169 6.357263 6.327593 16.519811 16.517239 16.543584 16.523154 16.534800 16.567436 34.731872 34.798646 57.383855 57.410073 57.378900 105.846944 105.849823 135.437903 135.434318 561.641004 561.807188 1.380692840235D+03 PT257.800S Sat Sep 2 16:13:21 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 Cl Cl F F O O C C C H H 0.093062 0.092964 -0.106116 -0.106096 -0.147832 -0.147929 -0.383793 -0.383858 0.396304 0.346629 0.346665 0.00000 -18.87298 -10.20290 -10.07646 -10.07638 -9.21403 -9.21400 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0.03492 -0.01479 -0.67089 -0.16749 -0.05897 -0.08615 0.00545 0.13947 0.00822 0.13066 -0.12745 -0.01192 -0.17585 -0.05860 -0.11006 0.00782 0.01561 -0.05877 -0.00160 -0.02618 -0.00133 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S 0.74386 1.22398 0.97459 1.01158 1.09356 0.91401 1.80125 1.78568 1.79984 0.22746 0.22900 0.22747 0.90392 0.70217 0.88689 0.93000 0.62533 0.88866 0.74386 1.22398 0.97459 1.01158 1.09356 0.91401 1.80128 1.78566 1.79983 0.22745 0.22900 0.22747 0.90421 0.70189 0.88687 0.93050 0.62487 0.88865 1.13105 0.86120 1.03587 0.90216 1.29467 1.24961 1.36234 0.41694 0.41029 0.46301 1.13105 0.86120 1.03587 0.90217 1.29418 1.25012 1.36231 0.41669 0.41058 0.46300 1.13248 0.85914 0.96403 0.88737 0.96886 1.29150 1.14125 0.14017 0.43502 0.34681 1.13248 0.85914 0.96403 0.88738 0.96920 1.29121 1.14117 0.14051 0.43472 0.34677 1.17464 0.81390 0.75338 0.70382 0.77427 0.78193 0.92337 0.12212 0.07090 0.18027 1.17464 0.81390 0.75338 0.70382 0.77438 0.78185 0.92334 0.12234 0.07070 0.18027 1.17479 0.81414 0.82028 0.19741 0.78452 0.75216 0.76405 0.03466 0.08111 0.13339 0.50345 0.15666 0.50345 0.15666 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 Cl Cl F F O O C C C H H 0.030747 0.030729 -0.127138 -0.127165 -0.166609 -0.166612 -0.298589 -0.298623 0.443483 0.339888 0.339889 0.00000 -1.17231560e+00 1.24703721e-03 3.63754124e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9797 0.0032 0.0001 2.9797 -63.6708 -69.7419 -64.0111 -0.0072 0.0000 0.0575 2.1371 -3.9340 1.7968 -0.0072 0.0000 0.0575 71.3114 -0.0989 0.0060 28.6593 -0.0161 0.0035 17.8980 -0.0202 0.0028 0.2361 -818.9065 -865.2857 -185.1215 -0.0935 0.0204 -0.0179 0.5588 0.0127 14.2979 -291.7093 -152.6900 -178.2387 7.9667 -0.0178 -0.0397 0 -1385.1021421 4.208E-9 9.325E-4 1.5889003,-2.9247961,1.3358959,-0.005317,-0.0000313,0.0427505 C01 [X(C3H2Cl2F2O2)] -1.1723156 0.001247 0.0000364 @ -0.000216265 -0.000929530 0.000237360 -0.000214349 0.000928034 -0.000233962 0.000047838 0.000154843 -0.000415205 0.000043931 -0.000160210 0.000416971 -0.000387567 0.000138114 0.002013351 -0.000379601 -0.000131832 -0.002025885 0.001651057 0.002024694 -0.000687168 0.001640460 -0.002032307 0.000689040 -0.001642994 0.000009530 0.000006944 -0.000271404 -0.000250107 0.000396054 -0.000271107 0.000248771 -0.000397501 176.93370639999995 AuxInfo=1/0/N:7,8,9,1,2,3,4,5,6/E:(1,2)(4,5)(6,7)(8,9)/rA:11ClClFFOOCCCHH/rB:;;;;;s1s5;s2s6s7;s3s4s5s6;s7;s8;/rC:;;;;;;;;;;; Gaussian 09 GINC-KIMIK2105 CBGUSER 000151606 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 27 C1[X(C3H2Cl2F2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 176.93370639999995 0 1 AuxInfo=1/0/N:7,8,9,1,2,3,4,5,6/E:(1,2)(4,5)(6,7)(8,9)/rA:11ClClFFOOCCCHH/rB:;;;;;s1s5;s2s6s7;s3s4s5s6;s7;s8;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10404.inp" -scrdir="/scratch/" chk=000151606-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000151606 1 2 3 4 5 6 7 8 9 10 11 35 35 19 19 16 16 12 12 12 1 1 34.9688527 34.9688527 18.9984033 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 3 1 1 0 0 0 0 0 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002011 0.000924 0.006998 0.003670 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -4.497398e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 662.8732667532 110 248 110 44 44 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 11 11 11 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 176.93370639999995 AuxInfo=1/0/N:7,8,9,1,2,3,4,5,6/E:(1,2)(4,5)(6,7)(8,9)/rA:11ClClFFOOCCCHH/rB:;;;;;s1s5;s2s6s7;s3s4s5s6;s7;s8;/rC:;;;;;;;;;;; 0.000000 4.422169 0.000000 3.742033 4.796034 0.000000 4.796210 3.741153 2.244075 0.000000 2.766465 3.405717 2.357758 2.309662 0.000000 3.405708 2.766514 2.309648 2.357805 2.339344 0.000000 1.883502 2.804114 3.273653 3.401387 1.450906 2.360165 0.000000 2.804138 1.883533 3.401574 3.273313 2.360186 1.450881 1.546587 0.000000 3.470615 3.470346 1.401480 1.401515 1.439690 1.439730 2.339048 2.339011 0.000000 2.438402 2.848917 4.248996 4.044108 2.080785 3.308195 1.094831 2.259349 3.225074 0.000000 2.849008 2.438426 4.044535 4.248762 3.308229 2.080757 2.259368 1.094833 3.225149 2.898117 0.000000 C3H2Cl2F2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 176.93370639999995 AuxInfo=1/0/N:7,8,9,1,2,3,4,5,6/E:(1,2)(4,5)(6,7)(8,9)/rA:11ClClFFOOCCCHH/rB:;;;;;s1s5;s2s6s7;s3s4s5s6;s7;s8;/rC:;;;;;;;;;;; 1.2145785 1.1178348 0.6728329 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= 2211 NPrTT= 10924 LenC2= 2016 LenP2D= 6955. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 6.74D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 107 107 107 107 107 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -1384.95271463294 -1384.93985256094 0.012862071994 -1385.09901765596 -0.159165095013 -1385.10048845590 -0.001470799943 -1385.10188952171 -0.001401065808 -1385.10213599756 -0.000246475851 -1385.10214581242 -0.000009814862 -1385.10214754003 -0.000001727612 -1385.10213364513 0.000013894899 -1385.10213407097 -0.000000425835 -1385.10213397168 0.000000099290 -1385.10213410991 -0.000000138235 -1385.10213411054 -0.000000000624 -1385.10213411060 -0.000000000060 -1385.10213411061 -0.000000000012 -1385.10213411 15 1.380693032122e+03 -4.609726005155e+03 1.181057572170e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=19627049. IVT= 56588 IEndB= 56588 NGot= 2818572288 MDV= 2799877136 LenX= 2799877136 LenY= 2799864595 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 11. Will process 12 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111 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= 2818572064 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=19594142. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 8.07D-15 2.78D-09 XBig12= 1.07D+02 5.61D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 8.07D-15 2.78D-09 XBig12= 1.72D+01 1.02D+00. 33 vectors produced by pass 2 Test12= 8.07D-15 2.78D-09 XBig12= 2.14D-01 9.68D-02. 33 vectors produced by pass 3 Test12= 8.07D-15 2.78D-09 XBig12= 6.72D-04 4.93D-03. 32 vectors produced by pass 4 Test12= 8.07D-15 2.78D-09 XBig12= 4.28D-07 1.16D-04. 8 vectors produced by pass 5 Test12= 8.07D-15 2.78D-09 XBig12= 6.59D-11 1.73D-06. 3 vectors produced by pass 6 Test12= 8.07D-15 2.78D-09 XBig12= 1.12D-14 2.10D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 175 with 36 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 57.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 75.289 0.014 57.105 7.454 0.007 39.836 135.214 0.037 90.189 23.952 0.021 70.281 (Enter /mnt/data/applications/G09/g09/l716.exe) PT168.900S Sat Sep 2 16:13:57 2017 -100.73528 -100.73528 -24.32652 -24.32651 -18.87298 -18.87298 -10.20290 -10.07645 -10.07637 -9.21402 -9.21398 -7.04006 -7.04005 -7.02608 -7.02608 -7.02573 -7.02572 -1.20883 -1.13770 -1.08927 -1.01730 -0.83501 -0.80117 -0.72223 -0.65863 -0.63609 -0.55997 -0.55197 -0.51342 -0.50567 -0.47941 -0.43399 -0.41815 -0.39726 -0.39231 -0.39020 -0.37884 -0.36927 -0.33879 -0.31686 -0.30385 -0.30345 -0.30087 -0.29787 -0.10013 -0.04764 -0.03463 0.01681 0.04336 0.04484 0.06194 0.06416 0.12028 0.14169 0.15621 0.23456 0.24570 0.25289 0.25772 0.28351 0.29691 0.30868 0.32394 0.37425 0.39243 0.55745 0.55781 0.60749 0.61618 0.64840 0.68435 0.68999 0.70090 0.74315 0.74489 0.75994 0.80504 0.82974 0.84954 0.90077 0.91743 0.92491 0.96022 0.97727 1.06766 1.10676 1.13457 1.13505 1.14095 1.55563 1.67059 1.83331 2.06621 5.84558 5.85941 5.86288 5.86563 5.88359 5.88834 8.55721 8.68994 22.20430 22.37479 22.46452 41.41526 41.48131 52.90376 52.98185 217.42269 217.57418 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 Cl Cl F F O O C C C H H 0.030720 0.030701 -0.127119 -0.127142 -0.166586 -0.166590 -0.298524 -0.298551 0.443352 0.339869 0.339869 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Cl Cl F F O O C C C 0.030720 0.030701 -0.127119 -0.127142 -0.166586 -0.166590 0.041346 0.041318 0.443352 0.00000 1.13184451e-03 -1.17229450e+00 4.39599648e-05 7.52892084e+01 1.40557911e-02 5.71045363e+01 7.45381847e+00 6.50529614e-03 3.98361904e+01 -0.0015 0.0008 0.0009 13.5111 18.3818 19.3009 63.5508 85.2695 188.1859 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 63.5075 85.2165 188.1826 195.6839 289.6555 295.4209 372.0686 430.9819 467.5747 528.1239 641.4675 648.7472 729.2776 759.4094 778.9987 908.7510 917.0360 970.7213 1030.6567 1058.4549 1120.6262 1191.8318 1226.7097 1258.7975 1279.8229 3171.3052 3173.9565 21.0579 17.6893 21.8013 8.8193 15.7197 21.1076 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1385.1021341 8.15E-9 9.236E-4 0.0541816 0.0624994 C01 [X(C3H2Cl2F2O2)] -1.1722944 0.0012434 0.0000386 -0.2410108 -0.146585 0.0520861 -0.2445663 -0.6543194 0.1206092 0.1383119 0.1503167 -0.1955849 -0.2401083 0.1456063 -0.0518116 0.2435976 -0.6552212 0.1207511 -0.1379785 0.1506536 -0.1956231 -0.684122 0.2168662 -0.1352613 0.2969507 -0.5307132 0.1595305 -0.1679901 0.091442 -0.3355749 -0.6850952 -0.2165129 0.1355579 -0.2967005 -0.5297705 0.1593019 0.1682085 0.0911199 -0.3356364 -1.2205885 -0.436217 0.0118041 -0.1855264 -0.5711585 -0.066052 -0.1766811 -0.1188933 -0.4645028 -1.2190657 0.4375565 -0.0120002 0.1868494 -0.5725648 -0.0660025 0.176365 -0.1191773 -0.4645317 0.8958154 0.503837 -0.1852156 0.3160133 0.9270496 -0.1941306 -0.4099939 -0.2840531 0.3293576 0.8937679 -0.5036504 0.1848266 -0.315914 0.9289846 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