Gaussian 09 GINC-KIMIK2070 CBGUSER 000142098 EM64L-G09RevD.01 18-Jul-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 180.96700639999995 0 1 AuxInfo=1/0/N:9,10,7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:12ClClFFC3C3C3C3C3C3HH/rB:;;;s1;s2s5;s3s5;s4s6;s7;s8s9;s9;s10;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26927.inp" -scrdir="/scratch/" chk=000142098.chk nprocshared=4 mem=3GB #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 000142098 1 2 3 4 5 6 7 8 9 10 11 12 35 35 19 19 12 12 12 12 12 12 1 1 34.9688527 34.9688527 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 3 1 1 0 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 2 3 4 5 5 6 7 8 9 9 10 5 6 7 8 6 7 8 9 10 10 11 12 1.7295 1.73 1.341 1.3411 1.395 1.3948 1.395 1.395 1.3949 1.3948 1.0859 1.0859 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 1 1 6 2 2 5 3 3 5 4 4 6 7 7 10 8 8 9 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 6 7 7 5 8 8 5 9 9 6 10 10 10 11 11 9 12 12 121.968 118.0343 119.9976 122.0024 118.0057 119.9919 120.8483 119.1468 120.0048 120.8803 119.1128 120.0069 120.0016 119.9961 120.0022 119.9971 119.9925 120.0104 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 D22 D23 D24 1 1 7 7 1 1 6 6 2 2 5 5 3 3 5 5 4 4 6 6 7 7 11 11 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 2 8 2 8 3 9 3 9 4 10 4 10 10 11 10 11 9 12 9 12 8 12 8 12 0.0698 -179.9079 179.973 -0.0047 0.0249 179.9069 -179.882 0.0 0.0454 -179.9691 -179.976 0.0095 179.884 -0.0841 0.0 -179.9682 179.9763 -0.0223 -0.0095 179.9919 0.0047 -179.9966 179.9729 -0.0285 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 64 100 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 12 12 12 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= 2628 NPrTT= 13094 LenC2= 2387 LenP2D= 8301. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 3.83D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.02155 0.02155 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.15704 0.16000 0.21368 0.22497 0.25000 0.25000 0.25000 0.25023 0.25210 0.30946 0.32535 0.35292 0.35421 0.42535 0.42717 0.44504 0.46467 0.46476 0.47163 0.51882 0.56980 RFO step: Lambda=-2.78087649D-05 EMin= 2.15492567D-02 1 2 3 0.00151843 0.00000314 0.00000000 0.00000204 0.00000033 0.00000033 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 3.39395 3.39402 2.63293 2.63294 2.67369 2.67273 2.67271 2.65509 2.65510 2.66386 2.06609 2.06609 2.12183 2.08639 2.07497 2.12180 2.08636 2.07502 2.07705 2.07870 2.12743 2.07707 2.07871 2.12741 2.08078 2.08312 2.11928 2.08077 2.08312 2.11929 -0.00028 3.14115 -3.14141 0.00002 -0.00019 -3.14114 3.14094 0.00000 -0.00028 3.14140 3.14148 -0.00003 -3.14096 0.00046 -0.00001 3.14140 -3.14149 0.00014 0.00001 -3.14154 0.00001 3.14156 -3.14140 0.00015 -0.00058 -0.00059 0.00242 0.00242 -0.00081 -0.00107 -0.00106 -0.00073 -0.00073 0.00013 -0.00035 -0.00035 0.00020 -0.00005 -0.00015 0.00020 -0.00005 -0.00015 0.00005 -0.00062 0.00057 0.00005 -0.00062 0.00057 -0.00042 0.00010 0.00032 -0.00042 0.00010 0.00032 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00406 0.00403 0.00442 0.00441 -0.00060 -0.00088 -0.00088 -0.00089 -0.00090 0.00051 0.00005 0.00005 0.00003 0.00087 -0.00089 -0.00001 0.00090 -0.00089 -0.00171 -0.00032 0.00203 -0.00173 -0.00030 0.00203 -0.00113 -0.00065 0.00179 -0.00114 -0.00065 0.00179 -0.00012 -0.00014 0.00003 0.00001 -0.00003 0.00014 -0.00018 -0.00001 -0.00007 -0.00004 -0.00005 -0.00002 0.00018 0.00013 0.00002 -0.00004 0.00006 0.00004 0.00002 0.00001 -0.00002 -0.00001 0.00004 0.00005 -0.00401 -0.00403 0.00215 0.00214 -0.00113 -0.00149 -0.00148 -0.00073 -0.00073 0.00034 -0.00100 -0.00100 0.00095 -0.00050 -0.00044 0.00098 -0.00051 -0.00047 0.00124 -0.00263 0.00139 0.00124 -0.00263 0.00140 -0.00094 0.00047 0.00047 -0.00093 0.00047 0.00046 0.00036 0.00064 -0.00029 0.00000 0.00032 -0.00066 0.00096 -0.00003 0.00039 0.00030 0.00011 0.00002 -0.00094 -0.00068 0.00005 0.00031 -0.00009 -0.00019 0.00000 -0.00010 -0.00003 0.00007 -0.00031 -0.00020 0.00005 0.00000 0.00657 0.00655 -0.00173 -0.00237 -0.00236 -0.00162 -0.00163 0.00085 -0.00096 -0.00096 0.00097 0.00036 -0.00133 0.00097 0.00039 -0.00136 -0.00047 -0.00294 0.00341 -0.00049 -0.00294 0.00343 -0.00207 -0.00019 0.00226 -0.00207 -0.00018 0.00225 0.00024 0.00050 -0.00026 0.00001 0.00030 -0.00053 0.00078 -0.00004 0.00032 0.00026 0.00006 0.00000 -0.00076 -0.00055 0.00006 0.00028 -0.00003 -0.00015 0.00002 -0.00010 -0.00005 0.00007 -0.00027 -0.00015 3.39401 3.39402 2.63949 2.63949 2.67195 2.67036 2.67035 2.65347 2.65348 2.66471 2.06513 2.06513 2.12280 2.08675 2.07363 2.12278 2.08675 2.07365 2.07658 2.07576 2.13084 2.07658 2.07577 2.13083 2.07871 2.08294 2.12154 2.07870 2.08294 2.12154 -0.00004 -3.14153 3.14152 0.00003 0.00010 3.14152 -3.14146 -0.00004 0.00004 -3.14152 3.14154 -0.00002 3.14147 -0.00009 0.00005 -3.14151 -3.14153 -0.00001 0.00003 3.14155 -0.00005 -3.14156 3.14151 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002424 0.000591 0.005169 0.001519 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.596129e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 2 3 4 5 5 6 7 8 9 9 10 5 6 7 8 6 7 8 9 10 10 11 12 1.796 1.796 1.3933 1.3933 1.4149 1.4143 1.4143 1.405 1.405 1.4097 1.0933 1.0933 -DE/DX = -0.0006|-DE/DX = -0.0006|-DE/DX = 0.0024|-DE/DX = 0.0024|-DE/DX = -0.0008|-DE/DX = -0.0011|-DE/DX = -0.0011|-DE/DX = -0.0007|-DE/DX = -0.0007|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = -0.0003 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 1 1 6 2 2 5 3 3 5 4 4 6 7 7 10 8 8 9 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 6 7 7 5 8 8 5 9 9 6 10 10 10 11 11 9 12 12 121.5719 119.5413 118.8867 121.5704 119.5398 118.8898 119.0065 119.101 121.8925 119.0074 119.1011 121.8915 119.2199 119.3541 121.426 119.2195 119.3541 121.4264 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = 0.0006|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = 0.0006|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0003 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 1 1 7 7 1 1 6 6 2 2 5 5 3 3 5 5 4 4 6 6 7 7 11 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 2 8 2 8 3 9 3 9 4 10 4 10 10 11 10 11 9 12 9 12 8 12 8 -0.0159 -180.0255 180.0107 0.0011 -0.0111 180.0261 -180.0372 0.0 -0.0158 -180.0109 179.9936 -0.0015 180.0364 0.0262 -0.0008 -180.011 -179.9943 0.0079 0.0008 180.003 0.0004 -180.0019 180.0108 -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 0 0 0 0 0 0 0 0 0 0 0 0 180.96700639999995 AuxInfo=1/0/N:9,10,7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:12ClClFFC3C3C3C3C3C3HH/rB:;;;s1;s2s5;s3s5;s4s6;s7;s8s9;s9;s10;/rC:;;;;;;;;;;;; 0.000000 3.227500 0.000000 2.919546 5.117155 0.000000 5.116900 2.919985 5.471400 0.000000 1.729525 2.738021 2.379480 3.646567 0.000000 2.737162 1.729980 3.646157 2.380080 1.395000 0.000000 2.684125 4.026311 1.340952 4.130651 1.394845 2.416048 0.000000 4.025680 2.684257 4.130550 1.341058 2.416108 1.394995 2.789700 0.000000 3.989843 4.519205 2.359276 3.632614 2.416100 2.789877 1.394959 2.415912 0.000000 4.518811 3.990061 3.632868 2.358901 2.789918 2.416200 2.416022 1.394895 1.394800 0.000000 4.838031 5.604989 2.601188 4.509564 3.400059 3.875738 2.153963 3.399957 1.085860 2.153885 0.000000 5.604660 4.838115 4.510052 2.600492 3.875842 3.400203 3.400170 2.153920 2.154024 1.085924 2.480900 0.000000 1.2702192 0.9365005 0.5390631 -10.02193 -9.99776 -9.99740 -9.94536 -9.94500 -9.21440 -9.21434 -7.04047 -7.04045 -7.02614 -7.02612 -7.02518 -7.02516 -1.16408 -1.16384 -0.87805 -0.82298 -0.80533 -0.70967 -0.70231 -0.60018 -0.59549 -0.52332 -0.50968 -0.50878 -0.45134 -0.43982 -0.43115 -0.42995 -0.41834 -0.40763 -0.37437 -0.35385 -0.33994 -0.32324 -0.31549 -0.30517 -0.28676 -0.24488 -0.23838 -0.07518 -0.06125 -0.04954 0.02641 0.06118 0.07372 0.08511 0.13103 0.13906 0.17579 0.19224 0.22759 0.23425 0.24531 0.30473 0.30687 0.32120 0.32411 0.34369 0.34479 0.36420 0.36936 0.37055 0.37463 0.37499 0.39522 0.44758 0.48730 0.49196 0.49220 0.51575 0.54741 0.58529 0.62316 0.63636 0.64858 0.69262 0.69888 0.71770 0.79813 0.86173 0.87391 0.87704 0.90540 0.91613 0.91632 0.95603 0.97321 1.00759 1.03710 1.07535 1.14232 1.17063 1.19758 1.36320 1.87436 1.97427 5.83286 5.83575 5.86714 5.86863 5.89316 5.93430 8.72958 8.92803 22.18035 22.48308 22.50715 22.57997 22.61619 22.74230 52.94940 52.98641 217.63165 217.85407 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 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|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|V|V|V|V|V|V|V|V|V -100.73405 -100.73404 -24.31033 -24.31030 -10.02196 -10.02193 -9.99776 -9.99740 -9.94536 -9.94500 -9.21440 -9.21434 -7.04047 -7.04045 -7.02614 -7.02612 -7.02518 -7.02516 -1.16408 -1.16384 -0.87805 -0.82298 -0.80533 -0.70967 -0.70231 -0.60018 -0.59549 -0.52332 -0.50968 -0.50878 -0.45134 -0.43982 -0.43115 -0.42995 -0.41834 -0.40763 -0.37437 -0.35385 -0.33994 -0.32324 -0.31549 -0.30517 -0.28676 -0.24488 -0.23838 -0.07518 -0.06125 -0.04954 0.02641 0.06118 0.07372 0.08511 0.13103 0.13906 0.17579 0.19224 0.22759 0.23425 0.24531 0.30473 0.30687 0.32120 0.32411 0.34369 0.34479 0.36420 0.36936 0.37055 0.37463 0.37499 0.39522 0.44758 0.48730 0.49196 0.49220 0.51575 0.54741 0.58529 0.62316 0.63636 0.64858 0.69262 0.69888 0.71770 0.79813 0.86173 0.87391 0.87704 0.90540 0.91613 0.91632 0.95603 0.97321 1.00759 1.03710 1.07535 1.14232 1.17063 1.19758 1.36320 1.87436 1.97427 5.83286 5.83575 5.86714 5.86863 5.89316 5.93430 8.72958 8.92803 22.18035 22.48308 22.50715 22.57997 22.61619 22.74230 52.94940 52.98641 217.63165 217.85407 0.39706 0.01004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.09865 -0.06259 -0.00159 -0.00011 0.00000 0.00000 0.00000 0.00000 0.00040 -0.00027 0.01468 0.02191 0.01344 -0.00861 0.01330 -0.00896 -0.00461 0.00581 -0.00424 -0.00279 -0.00001 -0.00722 -0.00003 0.00676 -0.00010 0.00182 0.00000 -0.00062 0.00105 0.00000 0.00000 0.00074 -0.00064 0.00000 0.00000 -0.00002 0.00000 -0.00776 -0.00862 0.00215 0.00000 0.00235 0.00104 -0.00025 -0.00050 0.00651 0.00325 -0.00002 -0.00702 -0.00001 0.00001 0.00104 -0.00315 -0.00147 0.00313 0.00312 0.00119 0.00000 -0.00011 0.00089 -0.00768 0.00572 -0.00002 -0.00987 0.00324 0.00424 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0.11309 -0.66400 -1.24208 -0.01639 0.42575 -0.00182 -0.05072 0.49247 -0.32577 -0.63278 -0.00665 0.61457 -1.69139 1.26402 1.90635 -2.48491 0.08016 0.00094 0.49722 -0.95064 -0.00774 0.75774 -0.70729 0.32843 0.01289 0.65148 -0.54538 0.25088 1.20343 -1.17512 -0.46207 -0.36428 0.84896 1.13687 2.88675 -1.71554 -0.04348 3.50860 -0.39277 0.45755 0.00054 0.00990 -0.03203 -0.00015 -0.08233 -0.02500 -0.20110 -0.02413 -0.09533 -0.12006 -0.13865 -0.00671 -0.01192 -0.06098 -0.04789 0.03014 -0.04223 -0.00240 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S 0.74383 1.22401 0.97474 1.00957 1.09547 0.91720 1.79776 1.78796 1.80243 0.22707 0.22799 0.22740 0.86769 0.74148 0.91888 0.80006 0.61486 0.94828 0.74383 1.22401 0.97474 1.00957 1.09547 0.91721 1.79775 1.78796 1.80243 0.22707 0.22799 0.22740 0.86749 0.74151 0.91888 0.79999 0.61520 0.94837 1.13094 0.86133 1.02696 0.90670 1.10892 1.43465 1.39572 0.30901 0.48320 0.49145 1.13094 0.86133 1.02696 0.90671 1.10889 1.43463 1.39572 0.30906 0.48321 0.49146 1.17426 0.81399 0.73900 0.64937 0.90823 0.84103 0.88072 0.03540 0.01226 0.26002 1.17426 0.81399 0.73894 0.64965 0.90817 0.84079 0.88068 0.03520 0.01252 0.26001 1.17435 0.81399 0.77843 0.20980 0.71191 0.96636 0.86975 0.03657 -0.17003 0.17030 1.17435 0.81399 0.77843 0.20996 0.71187 0.96634 0.86968 0.03658 -0.17034 0.17034 1.17431 0.81418 0.75249 0.51769 0.92574 0.93400 0.78934 0.04631 0.11869 0.24571 1.17431 0.81418 0.75250 0.51769 0.92575 0.93398 0.78934 0.04643 0.11855 0.24569 0.51127 0.21905 0.51124 0.21907 0.0011 -2.1799 0.0006 2.1799 -76.3742 -63.1754 -69.5344 0.0005 -0.0018 -0.0012 -6.6795 6.5193 0.1603 0.0005 -0.0018 -0.0012 0.0105 -100.5849 -0.0150 0.0026 -26.2562 -0.0095 0.0045 -26.0300 0.0107 0.0048 -1176.4084 -975.8643 -70.3907 0.0191 -0.0117 0.0316 -0.0352 -0.0035 -0.0290 -334.7568 -193.4865 -195.1470 0.0016 0.0034 0.0107 0 0 0 0 0 0 0 0 0 0 0 0 180.96700639999995 AuxInfo=1/0/N:9,10,7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:12ClClFFC3C3C3C3C3C3HH/rB:;;;s1;s2s5;s3s5;s4s6;s7;s8s9;s9;s10;/rC:;;;;;;;;;;;; 0.000000 3.295495 0.000000 2.995306 5.226960 0.000000 5.226950 2.995298 5.567972 0.000000 1.796004 2.808625 2.419245 3.705499 0.000000 2.808612 1.796039 3.705472 2.419249 1.414854 0.000000 2.780447 4.110599 1.393286 4.174690 1.414350 2.436304 0.000000 4.110588 2.780447 4.174684 1.393292 2.436330 1.414336 2.781400 0.000000 4.104546 4.636039 2.412356 3.697084 2.464594 2.840517 1.405015 2.427939 0.000000 4.636034 4.104553 3.697076 2.412367 2.840549 2.464573 2.427939 1.405020 1.409654 0.000000 4.941810 5.729250 2.631916 4.596098 3.444605 3.933533 2.162288 3.430370 1.093328 2.188529 0.000000 5.729244 4.941813 4.596090 2.631926 3.933563 3.444586 3.430370 2.162291 2.188532 1.093327 2.549775 0.000000 1.2001947 0.9056810 0.5161717 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= 116 116 116 116 116 MxSgAt= 12 MxSgA2= 12. 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 12 12 12 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 12 12 12 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= 2628 NPrTT= 13094 LenC2= 2381 LenP2D= 8223. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 4.20D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 116 116 116 116 116 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -1348.84305823101 -1348.85171268027 -0.008654449259 -1348.93223971390 -0.080527033633 -1348.93518343498 -0.002943721085 -1348.96159001071 -0.026406575728 -1348.96207835347 -0.000488342762 -1348.96214317675 -0.000064823274 -1348.96214578998 -0.000002613230 -1348.96214626889 -0.000000478915 -1348.96226719640 -0.000120927503 -1348.96226740223 -0.000000205833 -1348.96226739411 0.000000008120 -1348.96226740706 -0.000000012952 -1348.96226740772 -0.000000000660 -1348.96226740779 -0.000000000071 -1348.96226740780 -0.000000000010 -1348.96226740781 -0.000000000009 -1348.96226741 17 1.345172769280e+03 -4.551120584948e+03 1.178972346891e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27364958. IVT= 63214 IEndB= 63214 NGot= 402653184 MDV= 376232541 LenX= 376232541 LenY= 376217700 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.17005913e-04 -8.57632114e-01 2.27701666e-04 1 2 3 4 5 6 7 8 9 10 11 12 17 17 9 9 6 6 6 6 6 6 1 1 0.016442415 0.030692882 -0.000007106 -0.016266037 0.030501057 0.000000107 0.042525756 0.001788546 -0.000027516 -0.042434361 0.001874316 0.000024968 0.000054144 -0.009073962 0.000035993 -0.000356991 -0.009121102 -0.000021536 -0.035217833 -0.012066995 0.000076034 0.035157934 -0.011993040 -0.000046809 0.003920491 -0.007788227 -0.000007052 -0.003859148 -0.007820382 -0.000025239 0.004164654 -0.003514940 -0.000001801 -0.004131024 -0.003478153 -0.000000043 0.042525756 0.015956161 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1348.97229894519 -1348.97253161264 -0.000232667444 -1348.97253208977 -0.000000477131 -1348.97261072245 -0.000078632683 -1348.97261479917 -0.000004076716 -1348.97272401090 -0.000109211734 -1348.97272391292 0.000000097980 -1348.97272401428 -0.000000101360 -1348.97272426731 -0.000000253031 -1348.97272427976 -0.000000012449 -1348.97272428019 -0.000000000432 -1348.97272428022 -0.000000000030 -1348.97272428023 -0.000000000006 -1348.97272428 13 1.344459036958e+03 -4.520639844452e+03 1.164218415749e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27364958. IVT= 63214 IEndB= 63214 NGot= 402653184 MDV= 376232541 LenX= 376232541 LenY= 376217700 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= 7260 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 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 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 V V V V V V V V V -100.736102 -100.736097 -24.305914 -24.305912 -10.030451 -10.030420 -10.010502 -10.010210 -9.957399 -9.957084 -9.214754 -9.214704 -7.041394 -7.041388 -7.026547 -7.026540 -7.025672 -7.025660 -1.139241 -1.138988 -0.864080 -0.806693 -0.801781 -0.712225 -0.707507 -0.601192 -0.591140 -0.516922 -0.502447 -0.497145 -0.439041 -0.438741 -0.429204 -0.416353 -0.416337 -0.401626 -0.365288 -0.351271 -0.343551 -0.317578 -0.317254 -0.305134 -0.286178 -0.251282 -0.245150 -0.085708 -0.079925 -0.071853 -0.010177 0.032233 0.058650 0.059237 0.113336 0.128392 0.167455 0.189908 0.211473 0.233127 0.239362 0.304473 0.304490 0.311656 0.312623 0.326359 0.342053 0.354888 0.362600 0.363721 0.369944 0.370649 0.394508 0.432104 0.476706 0.481979 0.489824 0.504751 0.547238 0.563758 0.625422 0.636371 0.636755 0.684288 0.696130 0.723215 0.790305 0.856518 0.865661 0.875432 0.901422 0.905523 0.914909 0.941830 0.971778 1.004630 1.015989 1.071190 1.136397 1.145567 1.201419 1.350724 1.862839 1.952085 5.830962 5.832222 5.866188 5.866909 5.890742 5.929430 8.696872 8.893227 22.170097 22.465372 22.500544 22.561145 22.600888 22.715308 52.945772 52.978084 217.589128 217.809034 137.016883 137.016903 37.167230 37.167690 15.955315 15.958662 15.955960 15.955190 15.954868 15.954981 21.398669 21.398602 20.478457 20.478484 20.498328 20.498393 20.498965 20.499177 3.654544 3.660538 1.987452 2.834678 2.124960 2.212608 2.179712 1.810979 2.181932 2.032109 1.542025 2.858648 1.734741 1.943748 1.847040 2.105975 2.441936 2.270058 2.243073 3.089573 2.675940 2.295276 1.750130 2.333598 2.588998 1.915077 2.061414 1.628447 2.801476 1.934517 2.957443 3.015051 2.080721 2.615915 1.832437 1.453379 1.203027 1.222893 1.849584 1.254081 1.501518 1.373091 1.382837 2.078266 2.091433 1.986551 1.940522 1.934732 2.080492 2.430243 1.525587 1.451849 2.301618 2.311832 2.126814 1.588342 2.550476 3.013032 2.004694 3.006004 3.009069 3.032314 3.228604 2.866162 3.193600 2.890810 2.745672 3.151324 3.389963 2.841069 3.151335 3.350644 2.879165 2.886783 3.283072 2.976928 3.430979 3.392892 2.716084 3.653929 3.724301 2.946786 6.405873 6.445576 16.521254 16.516560 16.512495 16.575818 16.580099 16.506006 34.820916 34.920833 57.407199 57.405258 57.407408 57.393402 57.394993 57.383374 135.437351 135.432317 561.824818 562.065232 1.344459036958D+03 PT161.500S 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S 0.74385 1.22398 0.97504 1.00969 1.09844 0.91790 1.79767 1.78665 1.80260 0.22730 0.22839 0.22754 0.86360 0.72088 0.91917 0.81910 0.62825 0.95720 0.74385 1.22398 0.97504 1.00969 1.09844 0.91790 1.79767 1.78665 1.80260 0.22730 0.22839 0.22754 0.86361 0.72086 0.91917 0.81913 0.62825 0.95721 1.13099 0.86130 1.02870 0.91483 1.08644 1.43173 1.39743 0.32983 0.48994 0.50004 1.13099 0.86130 1.02870 0.91483 1.08643 1.43173 1.39743 0.32983 0.48994 0.50004 1.17438 0.81403 0.73593 0.68594 0.88769 0.81911 0.86466 0.03697 0.00013 0.25850 1.17438 0.81403 0.73593 0.68595 0.88769 0.81910 0.86465 0.03695 0.00011 0.25850 1.17445 0.81400 0.77721 0.27623 0.69038 0.95170 0.86221 0.03084 -0.19607 0.18140 1.17445 0.81400 0.77721 0.27623 0.69038 0.95171 0.86221 0.03084 -0.19606 0.18139 1.17434 0.81419 0.75281 0.53092 0.91815 0.92832 0.78513 0.05223 0.11269 0.24412 1.17434 0.81419 0.75282 0.53092 0.91815 0.92831 0.78513 0.05223 0.11268 0.24412 0.50644 0.22249 0.50644 0.22249 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl F F C C C C C C H H 0.052740 0.052714 -0.171222 -0.171222 -0.277335 -0.277290 0.437643 0.437636 -0.312908 -0.312899 0.271071 0.271072 0.00000 2.82372261e-05 -9.44529645e-01 7.29246502e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0001 -2.4008 0.0002 2.4008 -77.6750 -62.4586 -69.9889 0.0008 0.0010 -0.0008 -7.6342 7.5823 0.0519 0.0008 0.0010 -0.0008 0.0060 -105.4124 -0.0073 0.0014 -27.2962 -0.0016 0.0017 -27.5828 -0.0041 -0.0013 -1223.9745 -1024.1686 -71.1392 0.0091 0.0223 0.0062 0.0522 0.0156 0.0709 -346.8627 -200.6607 -205.9334 0.0153 0.0036 0.0013 0 -1348.9727243 5.002E-9 0.001177 -5.6758193,5.6372308,0.0385885,0.0005578,0.0007287,-0.0006216 C01 [X(C6H2Cl2F2)] 0.0000282 -0.9445296 0.0000729 @ -0.000241760 -0.000537377 0.000008888 0.000247269 -0.000545875 0.000004328 0.002423715 -0.000259011 0.000022884 -0.002418174 -0.000258328 -0.000006127 0.000155872 -0.000293987 -0.000016514 -0.000162299 -0.000267739 0.000000237 -0.004064216 0.000766308 -0.000038761 0.004062285 0.000753085 0.000015152 0.001148988 -0.000033213 0.000000733 -0.001151576 -0.000029099 0.000005635 -0.000093899 0.000353219 0.000001732 0.000093794 0.000352017 0.000001813 180.96700639999995 AuxInfo=1/0/N:9,10,7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:12ClClFFC3C3C3C3C3C3HH/rB:;;;s1;s2s5;s3s5;s4s6;s7;s8s9;s9;s10;/rC:;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000142098 EM64L-G09RevD.01 18-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 C1[X(C6H2Cl2F2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 180.96700639999995 0 1 AuxInfo=1/0/N:9,10,7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:12ClClFFC3C3C3C3C3C3HH/rB:;;;s1;s2s5;s3s5;s4s6;s7;s8s9;s9;s10;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28859.inp" -scrdir="/scratch/" chk=000142098-Freq.chk nprocshared=4 mem=3GB #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 000142098 1 2 3 4 5 6 7 8 9 10 11 12 35 35 19 19 12 12 12 12 12 12 1 1 34.9688527 34.9688527 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 3 1 1 0 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 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| 0.004064 0.001177 0.006926 0.002470 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -3.542655e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 662.9896167155 120 272 120 45 45 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 12 12 12 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 180.96700639999995 AuxInfo=1/0/N:9,10,7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:12ClClFFC3C3C3C3C3C3HH/rB:;;;s1;s2s5;s3s5;s4s6;s7;s8s9;s9;s10;/rC:;;;;;;;;;;;; 0.000000 3.295496 0.000000 2.995307 5.226961 0.000000 5.226951 2.995298 5.567972 0.000000 1.796004 2.808625 2.419245 3.705499 0.000000 2.808612 1.796039 3.705472 2.419249 1.414854 0.000000 2.780448 4.110599 1.393286 4.174690 1.414350 2.436304 0.000000 4.110588 2.780447 4.174684 1.393292 2.436330 1.414336 2.781400 0.000000 4.104547 4.636039 2.412356 3.697083 2.464594 2.840517 1.405016 2.427938 0.000000 4.636035 4.104552 3.697077 2.412366 2.840549 2.464573 2.427939 1.405019 1.409654 0.000000 4.941811 5.729250 2.631916 4.596098 3.444605 3.933533 2.162288 3.430370 1.093328 2.188529 0.000000 5.729245 4.941813 4.596090 2.631926 3.933563 3.444586 3.430370 2.162291 2.188531 1.093327 2.549774 0.000000 C6H2Cl2F2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 180.96700639999995 AuxInfo=1/0/N:9,10,7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:12ClClFFC3C3C3C3C3C3HH/rB:;;;s1;s2s5;s3s5;s4s6;s7;s8s9;s9;s10;/rC:;;;;;;;;;;;; 1.2001945 0.9056808 0.5161716 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= 2628 NPrTT= 13094 LenC2= 2381 LenP2D= 8223. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 4.20D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 116 116 116 116 116 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -1348.86397416373 -1348.86538787643 -0.001413712694 -1348.94091592138 -0.075528044955 -1348.94106749615 -0.000151574769 -1348.97197793951 -0.030910443363 -1348.97252364056 -0.000545701048 -1348.97261125636 -0.000087615799 -1348.97261425638 -0.000003000023 -1348.97261505612 -0.000000799741 -1348.97272407176 -0.000109015633 -1348.97272427897 -0.000000207212 -1348.97272427756 0.000000001404 -1348.97272428204 -0.000000004478 -1348.97272428282 -0.000000000779 -1348.97272428282 -0.000000000001 -1348.97272428283 -0.000000000004 -1348.97272428285 -0.000000000022 -1348.97272428 17 1.344459035738e+03 -4.520639741428e+03 1.164218364692e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=27365150. IVT= 63406 IEndB= 63406 NGot= 402653184 MDV= 376232349 LenX= 376232349 LenY= 376217508 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= 7260 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= 12. Will process 13 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111 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= 402652940 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=27341270. 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 8.65D-15 2.56D-09 XBig12= 2.32D+02 1.02D+01. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 8.65D-15 2.56D-09 XBig12= 5.63D+01 2.43D+00. 36 vectors produced by pass 2 Test12= 8.65D-15 2.56D-09 XBig12= 5.51D-01 1.98D-01. 36 vectors produced by pass 3 Test12= 8.65D-15 2.56D-09 XBig12= 1.21D-03 7.09D-03. 36 vectors produced by pass 4 Test12= 8.65D-15 2.56D-09 XBig12= 3.62D-07 1.13D-04. 11 vectors produced by pass 5 Test12= 8.65D-15 2.56D-09 XBig12= 4.30D-11 1.15D-06. 2 vectors produced by pass 6 Test12= 8.65D-15 2.56D-09 XBig12= 6.07D-15 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 193 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 79.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 98.134 0.000 109.738 0.000 0.012 31.131 205.253 0.000 218.121 -0.003 0.024 42.848 (Enter /mnt/data/applications/G09/g09/l716.exe) PT237.500S 2017-07-18T00:13:54.000+02:00 -100.73610 -100.73610 -24.30591 -24.30591 -10.03045 -10.03042 -10.01050 -10.01021 -9.95740 -9.95708 -9.21475 -9.21470 -7.04139 -7.04139 -7.02655 -7.02654 -7.02567 -7.02566 -1.13924 -1.13899 -0.86408 -0.80669 -0.80178 -0.71222 -0.70751 -0.60119 -0.59114 -0.51692 -0.50245 -0.49715 -0.43904 -0.43874 -0.42920 -0.41635 -0.41634 -0.40163 -0.36529 -0.35127 -0.34355 -0.31758 -0.31725 -0.30513 -0.28618 -0.25128 -0.24515 -0.08571 -0.07993 -0.07185 -0.01018 0.03223 0.05865 0.05924 0.11334 0.12839 0.16746 0.18991 0.21147 0.23313 0.23936 0.30447 0.30449 0.31166 0.31262 0.32636 0.34205 0.35489 0.36260 0.36372 0.36994 0.37065 0.39451 0.43210 0.47671 0.48198 0.48982 0.50475 0.54724 0.56376 0.62542 0.63637 0.63676 0.68429 0.69613 0.72321 0.79030 0.85652 0.86566 0.87543 0.90142 0.90552 0.91491 0.94183 0.97178 1.00463 1.01599 1.07119 1.13640 1.14557 1.20142 1.35072 1.86284 1.95209 5.83096 5.83222 5.86619 5.86691 5.89074 5.92943 8.69687 8.89323 22.17010 22.46537 22.50054 22.56114 22.60089 22.71531 52.94577 52.97808 217.58913 217.80903 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl F F C C C C C C H H 0.052740 0.052714 -0.171222 -0.171222 -0.277335 -0.277290 0.437643 0.437636 -0.312909 -0.312899 0.271071 0.271072 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl Cl F F C C C C C C 0.052740 0.052714 -0.171222 -0.171222 -0.277335 -0.277290 0.437643 0.437636 -0.041837 -0.041826 0.00000 -5.72767725e-05 9.44530217e-01 7.28622417e-05 9.81339526e+01 -1.17340229e-04 1.09738365e+02 4.62380337e-04 1.17735088e-02 3.11310428e+01 -11.0994 -5.0062 -0.0022 -0.0005 0.0024 14.0736 91.2389 138.0510 188.1327 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 91.2185 138.0484 188.1327 219.7049 225.5089 287.2589 349.7043 355.2161 434.5299 497.6159 505.5696 523.2913 575.8691 693.4472 709.8942 794.0880 803.7124 907.3362 920.1696 1069.5692 1131.0678 1215.7002 1259.4611 1360.4140 1374.7796 1450.5297 1582.9570 1590.3125 3172.3280 3190.3373 22.7453 9.9443 31.5174 21.4453 7.4743 20.5246 8.0853 21.3718 14.1236 4.7657 11.9340 5.3562 4.2454 8.6496 7.0561 11.1732 1.4496 7.5828 1.3326 5.8849 1.2415 1.8183 9.7037 11.5406 5.5588 3.6677 8.9132 7.7889 1.0890 1.0982 0.1115 0.1117 0.6572 0.6099 0.2239 0.9979 0.5826 1.5888 1.5712 0.6953 1.7972 0.8642 0.8295 2.4506 2.0951 4.1511 0.5517 3.6780 0.6648 3.9665 0.9358 1.5833 9.0690 12.5840 6.1901 4.5467 13.1589 11.6062 6.4568 6.5855 0.0000 2.7423 0.0020 0.0790 1.8955 1.1378 0.0000 0.0000 0.0146 0.0000 17.7704 2.6168 2.5849 2.7638 0.0000 88.5669 68.4697 51.4164 0.0000 0.0018 0.1937 55.0768 2.3992 0.2139 22.9324 235.7465 2.6782 11.1276 0.4529 0.0912 17 17 9 9 6 6 6 6 6 6 1 1 0.00 0.00 0.46 0.00 0.00 -0.46 0.00 0.00 -0.42 0.00 0.00 0.42 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.17 0.00 0.00 0.17 0.00 0.00 -0.13 0.00 0.00 0.13 0.00 0.00 -0.26 0.00 0.00 0.26 0.00 0.00 -0.05 0.00 0.00 -0.05 0.00 0.00 0.41 0.00 0.00 0.41 0.00 0.00 -0.06 0.00 0.00 -0.06 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