Gaussian 09 GINC-KIMIK2030 CBGUSER 000090893 EM64L-G09RevD.01 20-Jun-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 237.9192 0 1 AuxInfo=1/0/N:9,10,7,8,3,4,1,2,6,5/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,9.1,10.3/rA:12ClClClClS3O1C3C3C3C3HH/rB:;;;;s5;s1s5;s2s5;s3s7;s4s8;s9;s10;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19688.inp" -scrdir="/scratch/" chk=000090893.chk nprocshared=4 mem=7GB #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 000090893 1 2 3 4 5 6 7 8 9 10 11 12 35 35 35 35 32 16 12 12 12 12 1 1 34.9688527 34.9688527 34.9688527 34.9688527 31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 3 3 3 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 1 2 3 4 5 5 5 7 8 9 10 7 8 9 10 6 7 8 9 10 11 12 1.7181 1.7181 1.7148 1.7149 1.5004 1.78 1.7799 1.3346 1.3347 1.0832 1.0831 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 6 6 7 1 1 5 2 2 5 3 3 7 4 4 8 5 5 5 7 7 7 8 8 8 9 9 9 10 10 10 7 8 8 5 9 9 5 10 10 7 11 11 8 12 12 107.09 107.0394 99.5802 116.6229 124.4627 118.9124 116.6045 124.4856 118.9085 125.2632 110.9138 123.8229 125.2505 110.9191 123.8303 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 6 6 8 8 6 6 7 7 1 1 5 5 2 2 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 1 9 1 9 2 10 2 10 3 11 3 11 4 12 4 12 -20.7835 158.7319 90.4884 -89.9962 20.8839 -158.6938 -90.4278 89.9945 -0.4732 179.645 -179.9478 0.1704 0.4416 -179.6752 179.9835 -0.1333 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 52 100 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= 3570 NPrTT= 16142 LenC2= 2974 LenP2D= 9066. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 2.78D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00636 0.00650 0.01958 0.02101 0.02953 0.02953 0.03037 0.03235 0.08183 0.13537 0.14782 0.16000 0.17101 0.22000 0.22096 0.23033 0.24929 0.25000 0.25163 0.26422 0.27764 0.28243 0.33800 0.34093 0.34163 0.35616 0.35836 0.58413 0.59525 0.69258 RFO step: Lambda=-4.26481678D-06. 1 2 3 0.00381787 0.00000785 0.00000000 0.00000752 0.00000220 0.00000220 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 3.35005 3.35005 3.39848 3.39847 3.10815 3.69251 3.69247 2.54682 2.54682 2.06513 2.06513 1.82752 1.82754 1.68757 2.01570 2.21477 2.04918 2.01572 2.21475 2.04917 2.17530 1.96892 2.13896 2.17530 1.96892 2.13896 -0.41503 2.64251 1.45536 -1.77029 0.41525 -2.64232 -1.45513 1.77049 -0.05339 3.09118 -3.10007 0.04449 0.05338 -3.09118 3.10010 -0.04445 -0.00017 -0.00017 0.00029 0.00029 -0.00144 0.00027 0.00027 0.00018 0.00018 0.00011 0.00011 -0.00007 -0.00007 -0.00001 -0.00020 0.00013 0.00007 -0.00020 0.00013 0.00007 0.00005 0.00015 -0.00020 0.00005 0.00015 -0.00020 0.00001 0.00007 -0.00008 -0.00002 -0.00001 -0.00007 0.00008 0.00002 -0.00007 0.00003 -0.00012 -0.00003 0.00007 -0.00003 0.00012 0.00003 -0.00083 -0.00083 0.00008 0.00008 0.00024 0.00072 0.00073 -0.00017 -0.00017 -0.00009 -0.00009 -0.00052 -0.00052 -0.00039 -0.00038 0.00059 -0.00020 -0.00038 0.00059 -0.00019 -0.00013 -0.00033 0.00047 -0.00013 -0.00033 0.00047 0.00125 0.00142 0.00046 0.00064 -0.00126 -0.00143 -0.00047 -0.00064 0.00049 -0.00020 0.00036 -0.00034 -0.00050 0.00021 -0.00037 0.00034 -0.00096 -0.00096 0.00085 0.00085 -0.00187 0.00127 0.00127 0.00025 0.00025 0.00028 0.00028 -0.00078 -0.00077 -0.00021 -0.00090 0.00086 0.00028 -0.00090 0.00087 0.00029 0.00020 0.00081 -0.00101 0.00020 0.00080 -0.00101 -0.00091 0.00211 -0.00194 0.00107 0.00084 -0.00215 0.00188 -0.00111 -0.00147 0.00167 -0.00478 -0.00163 0.00149 -0.00166 0.00477 0.00161 -0.00179 -0.00179 0.00093 0.00094 -0.00163 0.00199 0.00200 0.00008 0.00008 0.00018 0.00018 -0.00130 -0.00130 -0.00060 -0.00127 0.00145 0.00009 -0.00128 0.00145 0.00009 0.00006 0.00047 -0.00054 0.00006 0.00047 -0.00054 0.00034 0.00353 -0.00148 0.00171 -0.00042 -0.00358 0.00140 -0.00175 -0.00098 0.00147 -0.00442 -0.00197 0.00099 -0.00145 0.00440 0.00196 3.34826 3.34826 3.39942 3.39941 3.10652 3.69450 3.69447 2.54690 2.54690 2.06532 2.06532 1.82622 1.82623 1.68697 2.01442 2.21621 2.04927 2.01444 2.21620 2.04926 2.17536 1.96939 2.13842 2.17536 1.96940 2.13842 -0.41468 2.64604 1.45388 -1.76859 0.41483 -2.64590 -1.45372 1.76874 -0.05437 3.09265 -3.10449 0.04252 0.05437 -3.09263 3.10450 -0.04250 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001436 0.000261 0.009861 0.003820 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.221595e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 2 3 4 5 5 5 7 8 9 10 7 8 9 10 6 7 8 9 10 11 12 1.7728 1.7728 1.7984 1.7984 1.6448 1.954 1.954 1.3477 1.3477 1.0928 1.0928 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0014|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 6 6 7 1 1 5 2 2 5 3 3 7 4 4 8 5 5 5 7 7 7 8 8 8 9 9 9 10 10 10 7 8 8 5 9 9 5 10 10 7 11 11 8 12 12 104.7092 104.7101 96.6906 115.4909 126.8968 117.4093 115.4923 126.896 117.4088 124.6354 112.8108 122.5536 124.6352 112.8111 122.5535 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 6 6 8 8 6 6 7 7 1 1 5 5 2 2 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 1 9 1 9 2 10 2 10 3 11 3 11 4 12 4 -23.7792 151.4045 83.3859 -101.4304 23.7918 -151.3938 -83.3726 101.4417 -3.0591 177.1114 -177.6212 2.5493 3.0582 -177.1113 177.6225 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 237.9192 AuxInfo=1/0/N:9,10,7,8,3,4,1,2,6,5/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,9.1,10.3/rA:12ClClClClS3O1C3C3C3C3HH/rB:;;;;s5;s1s5;s2s5;s3s7;s4s8;s9;s10;/rC:;;;;;;;;;;;; 0.000000 3.910000 0.000000 3.296883 5.960784 0.000000 5.961630 3.297334 6.308200 0.000000 2.976702 2.976368 4.347034 4.347016 0.000000 3.040032 3.038700 5.330834 5.329902 1.500380 0.000000 1.718054 3.684794 2.713721 4.951000 1.779969 2.643689 0.000000 3.685827 1.718101 4.951294 2.713760 1.779879 2.642759 2.718600 0.000000 2.707021 4.669798 1.714786 5.128803 2.691947 3.841757 1.334625 3.442539 0.000000 4.670810 2.707443 5.129118 1.714887 2.691908 3.840972 3.442538 1.334742 3.704000 0.000000 3.719150 5.033406 2.332327 4.899126 2.874495 4.232491 2.136300 3.544522 1.083156 3.474519 0.000000 5.034479 3.719519 4.899881 2.332477 2.874584 4.231957 3.544900 2.136468 3.475038 1.083143 2.943000 0.000000 0.8257804 0.4058486 0.3250126 -18.75262 -9.99990 -9.99987 -9.99728 -9.99726 -9.22581 -9.22579 -9.22475 -9.22475 -7.84367 -7.05146 -7.05144 -7.05067 -7.05067 -7.03807 -7.03806 -7.03657 -7.03657 -7.03655 -7.03654 -7.03573 -7.03573 -5.86397 -5.86220 -5.85398 -1.00750 -0.87746 -0.87308 -0.83161 -0.82888 -0.76180 -0.71007 -0.65623 -0.56641 -0.53729 -0.51435 -0.47376 -0.45821 -0.45677 -0.41819 -0.41403 -0.38616 -0.37815 -0.36416 -0.33367 -0.32759 -0.31306 -0.30990 -0.29984 -0.29684 -0.26034 -0.25685 -0.24517 -0.21951 -0.09993 -0.07208 -0.06047 -0.03770 -0.01549 -0.00405 0.02233 0.04840 0.06473 0.14849 0.15985 0.18839 0.21693 0.24183 0.25856 0.26706 0.28601 0.30227 0.33099 0.33285 0.37205 0.38509 0.41027 0.42532 0.46586 0.47287 0.51324 0.53582 0.54797 0.58110 0.59343 0.59532 0.61159 0.62929 0.62958 0.66376 0.66572 0.67721 0.69270 0.70531 0.70956 0.73047 0.77070 0.77444 0.80593 0.83350 0.85090 0.87255 0.94708 1.01527 1.11877 1.12172 1.19914 1.21110 1.46635 5.02130 5.08796 5.15069 5.80855 5.82010 5.82716 5.83698 5.84448 5.84770 5.84911 5.86757 5.87889 5.88271 5.90397 5.91449 7.40830 8.64199 8.64767 8.85941 8.88379 22.24231 22.33848 22.60398 22.65323 41.47452 191.68774 217.51983 217.52828 217.77117 217.80991 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 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|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|V|V|V|V|V|V|V|V|V|V -100.74535 -100.74533 -100.74473 -100.74473 -88.23965 -18.75262 -9.99990 -9.99987 -9.99728 -9.99726 -9.22581 -9.22579 -9.22475 -9.22475 -7.84367 -7.05146 -7.05144 -7.05067 -7.05067 -7.03807 -7.03806 -7.03657 -7.03657 -7.03655 -7.03654 -7.03573 -7.03573 -5.86397 -5.86220 -5.85398 -1.00750 -0.87746 -0.87308 -0.83161 -0.82888 -0.76180 -0.71007 -0.65623 -0.56641 -0.53729 -0.51435 -0.47376 -0.45821 -0.45677 -0.41819 -0.41403 -0.38616 -0.37815 -0.36416 -0.33367 -0.32759 -0.31306 -0.30990 -0.29984 -0.29684 -0.26034 -0.25685 -0.24517 -0.21951 -0.09993 -0.07208 -0.06047 -0.03770 -0.01549 -0.00405 0.02233 0.04840 0.06473 0.14849 0.15985 0.18839 0.21693 0.24183 0.25856 0.26706 0.28601 0.30227 0.33099 0.33285 0.37205 0.38509 0.41027 0.42532 0.46586 0.47287 0.51324 0.53582 0.54797 0.58110 0.59343 0.59532 0.61159 0.62929 0.62958 0.66376 0.66572 0.67721 0.69270 0.70531 0.70956 0.73047 0.77070 0.77444 0.80593 0.83350 0.85090 0.87255 0.94708 1.01527 1.11877 1.12172 1.19914 1.21110 1.46635 5.02130 5.08796 5.15069 5.80855 5.82010 5.82716 5.83698 5.84448 5.84770 5.84911 5.86757 5.87889 5.88271 5.90397 5.91449 7.40830 8.64199 8.64767 8.85941 8.88379 22.24231 22.33848 22.60398 22.65323 41.47452 191.68774 217.51983 217.52828 217.77117 217.80991 -0.00021 0.00002 0.00099 0.39718 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00300 0.00067 -0.04937 -0.10584 0.00000 0.00000 0.00000 -0.00004 -0.00162 0.00000 0.00000 0.00003 0.00004 0.00000 0.00000 0.00005 -0.00007 0.00000 0.00000 0.00000 0.00217 0.01223 -0.01267 -0.01411 -0.01643 -0.01440 0.01176 0.00209 0.00724 -0.00887 0.00417 -0.00672 -0.00670 -0.00117 0.00299 -0.00334 -0.00085 0.00062 -0.00069 0.00026 0.00024 0.00048 -0.00080 -0.00043 0.00001 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0.03224 0.00225 -0.07229 0.02708 -0.02677 -0.02999 0.00271 0.09140 -0.05211 0.03270 0.01863 0.00183 0.04470 0.01704 0.29461 0.19388 0.19512 0.18120 -0.11627 -0.00132 -0.08171 -0.30363 1.03825 -1.03093 -0.00672 0.00312 0.01671 -0.00944 -0.00422 0.01362 0.01378 0.01273 0.00573 0.00537 0.00091 0.00858 0.01116 -0.00971 0.01342 -0.00880 0.05333 0.02578 0.03866 -0.01688 0.01071 0.02129 0.02129 -0.00181 -0.00251 0.00100 0.00922 0.00832 -0.00515 -0.00330 0.00227 -0.00002 0.00021 -0.00017 0.00002 0.00024 -0.00027 -0.00058 0.00103 0.00129 -0.00037 -0.00227 0.00546 -0.00401 0.00254 0.00300 0.00017 0.00051 -0.00094 0.00022 0.00056 0.00028 -0.00013 -0.00014 -0.00028 0.00205 -0.00032 -0.00054 0.00120 -0.00056 0.00024 -0.00152 -0.00175 0.01449 0.00013 0.01482 0.00308 0.02730 -0.02336 -0.00447 -0.04700 -0.04783 -0.00056 0.00284 -0.03251 -0.06073 -0.07377 0.03285 0.00946 0.01550 -0.00830 -0.00142 -0.09491 -0.09585 0.07198 0.07807 -0.01151 -0.03702 -0.01615 -0.00686 -0.03728 -0.03057 0.00574 -0.08009 0.05367 -0.08431 -0.40422 0.32865 0.39434 -0.22357 -0.26348 0.60704 -0.64070 2.03865 0.06397 0.72485 -0.41292 1.76675 0.96140 -1.16897 -1.08568 -0.71030 -0.80163 -2.01942 -0.55308 0.21138 -0.40429 -0.38599 0.20797 -0.26377 0.05781 -0.07874 -0.66442 0.32146 -0.45390 -0.60605 -0.04465 0.98324 -0.36715 0.85120 -1.09041 -0.71544 -0.21771 -0.52376 -0.67521 -0.19415 -0.14643 -0.88087 0.39094 0.01488 1.17662 2.25569 -3.14112 2.64266 -0.32177 -0.01223 0.07762 -0.11500 0.06686 -0.11662 -0.10053 -0.10807 0.00165 0.00175 -0.00107 0.00424 -0.13106 0.08051 -0.01592 0.03163 -0.25184 -0.08788 -0.11924 0.32551 -0.41087 -0.05083 -0.02608 0.00075 -0.06973 0.02773 -0.05085 -0.02712 0.01812 0.06757 -0.08842 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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S 0.74385 1.22399 0.97494 1.00950 1.10039 0.91668 1.80028 1.79762 1.78981 0.22704 0.22693 0.22795 0.89757 0.86731 0.76359 0.85686 0.79393 0.65804 0.74385 1.22399 0.97494 1.00950 1.10041 0.91663 1.80030 1.79762 1.78979 0.22704 0.22693 0.22795 0.89774 0.86736 0.76335 0.85712 0.79402 0.65764 0.74384 1.22402 0.97430 1.01065 1.09837 0.90772 1.79050 1.79827 1.79944 0.22786 0.22721 0.22718 0.77277 0.87210 0.88599 0.67651 0.83045 0.85197 0.74384 1.22402 0.97430 1.01065 1.09837 0.90775 1.79051 1.79827 1.79944 0.22786 0.22721 0.22718 0.77286 0.87207 0.88590 0.67675 0.83045 0.85184 0.74109 1.22726 0.97869 1.00447 1.13817 0.68801 1.79423 1.79670 1.80527 0.21000 0.20877 0.20854 0.66834 0.70154 0.80713 0.32057 0.16675 0.64669 1.13266 0.85901 0.96489 1.05559 1.21385 0.88337 1.25961 0.46914 0.26411 0.50939 1.17438 0.81392 0.75412 0.57182 0.88633 0.91003 0.82588 0.14680 0.09539 0.09086 1.17438 0.81392 0.75413 0.57169 0.88632 0.91004 0.82582 0.14689 0.09545 0.09080 1.17435 0.81419 0.75790 0.57025 0.81826 0.90539 0.89830 0.09772 0.10390 0.21808 1.17435 0.81419 0.75790 0.57043 0.81822 0.90526 0.89831 0.09791 0.10393 0.21793 0.50993 0.20486 0.50993 0.20484 -0.0017 -4.0799 -1.4398 4.3265 -93.4133 -100.4262 -88.4474 -0.0042 0.0002 5.5579 0.6824 -6.3306 5.6482 -0.0042 0.0002 5.5579 0.0102 -11.9718 -33.2403 -0.0056 8.6249 -8.8751 0.0119 2.9240 -6.3298 0.0058 -2508.9309 -1173.0666 -434.1095 0.0411 -0.0433 0.0132 8.9870 -0.0281 -7.3004 -590.5776 -477.7320 -246.7398 -8.3887 -0.0045 0.0018 0 0 0 0 0 0 0 0 0 0 0 0 237.9192 AuxInfo=1/0/N:9,10,7,8,3,4,1,2,6,5/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,9.1,10.3/rA:12ClClClClS3O1C3C3C3C3HH/rB:;;;;s5;s1s5;s2s5;s3s7;s4s8;s9;s10;/rC:;;;;;;;;;;;; 0.000000 3.814760 0.000000 3.435599 6.194880 0.000000 6.195214 3.435577 6.966451 0.000000 3.153151 3.153159 4.584341 4.584314 0.000000 3.202780 3.202890 5.589577 5.589539 1.644764 0.000000 1.772768 3.778988 2.793861 5.305404 1.953992 2.855769 0.000000 3.779158 1.772771 5.305330 2.793857 1.953971 2.855768 2.919890 0.000000 2.797835 4.868742 1.798399 5.677180 2.838838 4.031983 1.347719 3.737570 0.000000 4.869042 2.797830 5.677258 1.798395 2.838814 4.031937 3.737685 1.347721 4.162318 0.000000 3.803595 5.289351 2.439748 5.534055 2.950198 4.376011 2.143738 3.864830 1.092821 3.992036 0.000000 5.289698 3.803593 5.534330 2.439748 2.950172 4.375924 3.865049 2.143739 3.992208 1.092821 3.541964 0.000000 0.7930482 0.3484618 0.2945497 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= 134 134 134 134 134 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 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 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= 3570 NPrTT= 16142 LenC2= 2940 LenP2D= 8777. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 3.45D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 127 127 129 129 129 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -2465.96126699483 -2465.25679908072 0.704467914109 -2466.09198373537 -0.835184654651 -2466.16898232122 -0.076998585846 -2466.22563356823 -0.056651247013 -2466.23035894034 -0.004725372102 -2466.23148234357 -0.001123403233 -2466.23174386434 -0.000261520775 -2466.23174501025 -0.000001145907 -2466.23191321505 -0.000168204801 -2466.23191295754 0.000000257508 -2466.23191305934 -0.000000101794 -2466.23191350217 -0.000000442831 -2466.23191351923 -0.000000017059 -2466.23191352124 -0.000000002012 -2466.23191352137 -0.000000000129 -2466.23191352136 0.000000000010 -2466.23191352134 0.000000000015 -2466.23191352 18 2.460510138690e+03 -7.871129083613e+03 1.934455878303e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108770. IVT= 82510 IEndB= 82510 NGot= 939524096 MDV= 884939567 LenX= 884939567 LenY= 884918390 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.61954194e-04 -1.60516075e+00 -5.66458580e-01 1 2 3 4 5 6 7 8 9 10 11 12 17 17 17 17 16 8 6 6 6 6 1 1 -0.012621444 0.018577772 0.025887582 0.012631130 0.018517510 0.025858344 -0.030187849 -0.017998207 0.018631447 0.030139682 -0.017985222 0.018612924 -0.000012748 -0.092197006 -0.086270848 -0.000004427 0.135136591 0.023231734 -0.017451201 -0.021673234 0.012197808 0.017455517 -0.021856084 0.012175886 0.011816779 -0.002110215 -0.018046468 -0.011770776 -0.001976523 -0.017938521 0.006393970 0.001781471 -0.007165130 -0.006388632 0.001783148 -0.007174757 0.135136591 0.034652848 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2466.27525746082 -2466.27543444292 -0.000176982106 -2466.27520858278 0.000225860144 -2466.27545727241 -0.000248689633 -2466.27547182701 -0.000014554595 -2466.27566695777 -0.000195130766 -2466.27566674542 0.000000212352 -2466.27566669163 0.000000053790 -2466.27566715626 -0.000000464625 -2466.27566721110 -0.000000054846 -2466.27566722180 -0.000000010694 -2466.27566722190 -0.000000000108 -2466.27566722193 -0.000000000025 -2466.27566722191 0.000000000015 -2466.27566722 14 2.459111690935e+03 -7.772773347326e+03 1.886403580451e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108770. IVT= 82510 IEndB= 82510 NGot= 939524096 MDV= 884939567 LenX= 884939567 LenY= 884918390 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= 10440 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 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 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 V V V V V V V V V V -100.747361 -100.747360 -100.741257 -100.741256 -88.242010 -18.777553 -10.015586 -10.015565 -10.004677 -10.004670 -9.225805 -9.225800 -9.219814 -9.219804 -7.837717 -7.052188 -7.052188 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10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S 0.74387 1.22397 0.97513 1.00976 1.10404 0.91865 1.80146 1.79649 1.78864 0.22709 0.22727 0.22822 0.91055 0.84961 0.74616 0.89394 0.79907 0.66172 0.74387 1.22397 0.97513 1.00976 1.10404 0.91865 1.80146 1.79649 1.78864 0.22709 0.22727 0.22822 0.91059 0.84965 0.74608 0.89400 0.79914 0.66160 0.74386 1.22399 0.97462 1.01087 1.09899 0.91578 1.78908 1.79881 1.79898 0.22836 0.22757 0.22748 0.74969 0.87412 0.87683 0.69053 0.87081 0.86538 0.74386 1.22399 0.97462 1.01087 1.09899 0.91578 1.78909 1.79881 1.79898 0.22836 0.22757 0.22748 0.74974 0.87410 0.87680 0.69062 0.87078 0.86531 0.74123 1.22705 0.98159 1.00326 1.14174 0.80095 1.79296 1.79461 1.80117 0.21114 0.20941 0.21011 0.63405 0.66871 0.73686 0.42110 0.26170 0.66262 1.13292 0.85889 0.98448 1.03239 1.20802 0.79094 1.24067 0.49299 0.27345 0.51536 1.17465 0.81397 0.75348 0.61675 0.84329 0.86925 0.77901 0.15984 0.07993 0.09695 1.17465 0.81397 0.75348 0.61674 0.84332 0.86925 0.77898 0.15986 0.07997 0.09688 1.17448 0.81421 0.75590 0.60220 0.78930 0.88254 0.88876 0.07647 0.11295 0.20849 1.17448 0.81421 0.75590 0.60221 0.78931 0.88251 0.88878 0.07651 0.11295 0.20846 0.50371 0.21731 0.50371 0.21731 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl Cl Cl S O C C C C H H 0.094343 0.094336 0.034272 0.034275 0.699717 -0.530083 -0.187106 -0.187094 -0.305309 -0.305320 0.278982 0.278987 0.00000 6.62101257e-05 -1.42945248e+00 -7.06827854e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0002 -3.6333 -1.7966 4.0532 -95.2159 -100.5152 -87.6892 -0.0013 -0.0011 6.4791 -0.7425 -6.0417 6.7842 -0.0013 -0.0011 6.4791 0.0012 -5.8414 -40.5482 -0.0023 10.0584 -11.8086 0.0024 2.8291 -7.6200 0.0009 -2927.0080 -1148.2970 -507.9011 0.0503 -0.1077 0.0449 15.5427 -0.0941 0.8906 -657.3448 -552.4984 -256.4565 -5.4914 -0.0329 0.0134 0 -2466.2756672 5.719E-9 3.803E-4 -0.5520241,-4.4918902,5.0439143,-0.000949,-0.0007942,4.8170372 C01 [X(C4H2Cl4O1S1)] 0.0000662 -1.4294525 -0.7068279 @ 0.000120689 -0.000023868 -0.000157686 -0.000120613 -0.000023091 -0.000158226 -0.000182537 -0.000137886 0.000195744 0.000183006 -0.000138378 0.000195907 0.000000187 0.001575542 -0.000026563 -0.000000349 -0.001429303 -0.000203232 -0.000234311 0.000103733 0.000253358 0.000234226 0.000101897 0.000254529 -0.000107374 -0.000066542 -0.000065110 0.000107022 -0.000065455 -0.000065581 0.000155412 0.000051812 -0.000111532 -0.000155359 0.000051540 -0.000111607 237.9192 AuxInfo=1/0/N:9,10,7,8,3,4,1,2,6,5/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,9.1,10.3/rA:12ClClClClS3O1C3C3C3C3HH/rB:;;;;s5;s1s5;s2s5;s3s7;s4s8;s9;s10;/rC:;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000090893 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 C1[X(C4H2Cl4OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 237.9192 0 1 AuxInfo=1/0/N:9,10,7,8,3,4,1,2,6,5/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,9.1,10.3/rA:12ClClClClS3O1C3C3C3C3HH/rB:;;;;s5;s1s5;s2s5;s3s7;s4s8;s9;s10;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20068.inp" -scrdir="/scratch/" chk=000090893-Freq.chk nprocshared=4 mem=7GB #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 000090893 1 2 3 4 5 6 7 8 9 10 11 12 35 35 35 35 32 16 12 12 12 12 1 1 34.9688527 34.9688527 34.9688527 34.9688527 31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 3 3 3 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| 0.001625 0.000393 0.027968 0.012368 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.138243e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 960.9824397545 144 308 144 59 59 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 0 237.9192 AuxInfo=1/0/N:9,10,7,8,3,4,1,2,6,5/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,9.1,10.3/rA:12ClClClClS3O1C3C3C3C3HH/rB:;;;;s5;s1s5;s2s5;s3s7;s4s8;s9;s10;/rC:;;;;;;;;;;;; 0.000000 3.814760 0.000000 3.435599 6.194880 0.000000 6.195213 3.435577 6.966451 0.000000 3.153151 3.153159 4.584341 4.584313 0.000000 3.202780 3.202890 5.589578 5.589539 1.644764 0.000000 1.772768 3.778988 2.793861 5.305404 1.953992 2.855769 0.000000 3.779157 1.772771 5.305329 2.793857 1.953971 2.855768 2.919890 0.000000 2.797835 4.868742 1.798399 5.677180 2.838838 4.031983 1.347719 3.737570 0.000000 4.869042 2.797829 5.677258 1.798396 2.838813 4.031936 3.737685 1.347720 4.162318 0.000000 3.803595 5.289351 2.439748 5.534055 2.950199 4.376011 2.143738 3.864830 1.092821 3.992036 0.000000 5.289698 3.803592 5.534330 2.439748 2.950171 4.375924 3.865050 2.143738 3.992208 1.092821 3.541964 0.000000 C4H2Cl4OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 237.9192 AuxInfo=1/0/N:9,10,7,8,3,4,1,2,6,5/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,9.1,10.3/rA:12ClClClClS3O1C3C3C3C3HH/rB:;;;;s5;s1s5;s2s5;s3s7;s4s8;s9;s10;/rC:;;;;;;;;;;;; 0.7930482 0.3484618 0.2945497 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= 3570 NPrTT= 16142 LenC2= 2940 LenP2D= 8777. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 3.45D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 127 127 127 127 129 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -2465.96994878528 -2464.98035539317 0.989593392113 -2465.84506384360 -0.864708450436 -2466.24125926019 -0.396195416583 -2466.21238189721 0.028877362979 -2466.05617040741 0.156211489799 -2466.05639003267 -0.000219625265 -2464.76368463879 1.292705393885 -2465.07423380679 -0.310549168000 -2466.21605209172 -1.141818284928 -2466.25587154449 -0.039819452778 -2466.27294820025 -0.017076655760 -2466.27532628638 -0.002378086128 -2466.27569096165 -0.000364675266 -2466.27569521537 -0.000004253723 -2466.27569585496 -0.000000639587 -2466.27569596734 -0.000000112387 -2466.27569597039 -0.000000003049 -2466.27569597064 -0.000000000248 -2466.27569597065 -0.000000000010 -2466.27569597067 -0.000000000016 -2466.27569597 21 2.459111634323e+03 -7.772773246167e+03 1.886403476119e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56108998. IVT= 82738 IEndB= 82738 NGot= 939524096 MDV= 884939339 LenX= 884939339 LenY= 884918162 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= 10440 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= 939523828 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56030308. 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= 10440 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= 1.29D-14 2.56D-09 XBig12= 3.58D+02 9.49D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 1.29D-14 2.56D-09 XBig12= 2.61D+02 3.68D+00. 36 vectors produced by pass 2 Test12= 1.29D-14 2.56D-09 XBig12= 2.09D+00 2.99D-01. 36 vectors produced by pass 3 Test12= 1.29D-14 2.56D-09 XBig12= 6.78D-03 1.68D-02. 36 vectors produced by pass 4 Test12= 1.29D-14 2.56D-09 XBig12= 1.00D-05 3.83D-04. 14 vectors produced by pass 5 Test12= 1.29D-14 2.56D-09 XBig12= 3.75D-09 1.00D-05. 3 vectors produced by pass 6 Test12= 1.29D-14 2.56D-09 XBig12= 9.32D-13 1.32D-07. 1 vectors produced by pass 7 Test12= 1.29D-14 2.56D-09 XBig12= 5.76D-16 4.55D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 198 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 112.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 138.579 0.003 117.564 0.003 7.261 80.493 228.015 0.009 300.071 0.008 15.420 164.603 (Enter /mnt/data/applications/G09/g09/l716.exe) PT304.500S 2017-06-20T09:22:30.000+02:00 -100.74737 -100.74737 -100.74125 -100.74125 -88.24201 -18.77755 -10.01559 -10.01557 -10.00468 -10.00467 -9.22581 -9.22581 -9.21981 -9.21980 -7.83772 -7.05219 -7.05219 -7.04607 -7.04607 -7.03755 -7.03754 -7.03712 -7.03712 -7.03199 -7.03199 -7.03091 -7.03091 -5.85798 -5.85679 -5.85068 -0.93592 -0.85058 -0.84841 -0.81025 -0.80889 -0.73869 -0.70786 -0.65873 -0.54527 -0.53440 -0.48947 -0.45958 -0.45298 -0.44825 -0.40340 -0.40161 -0.37485 -0.36682 -0.36459 -0.32478 -0.31920 -0.31091 -0.30767 -0.29803 -0.29529 -0.26008 -0.25041 -0.24957 -0.23223 -0.10237 -0.09716 -0.09319 -0.07238 -0.06584 -0.05221 -0.01604 0.01304 0.01612 0.14627 0.14729 0.17587 0.21391 0.22175 0.25707 0.25788 0.28926 0.29554 0.32235 0.33459 0.36260 0.38403 0.39494 0.43254 0.45445 0.46083 0.50774 0.51828 0.55055 0.58270 0.58960 0.59580 0.61361 0.62437 0.63409 0.65650 0.65796 0.66886 0.69735 0.69840 0.71676 0.73598 0.76227 0.76937 0.79799 0.82000 0.82488 0.83796 0.93048 0.98063 1.07288 1.10230 1.17135 1.17320 1.37183 5.02828 5.07267 5.09182 5.80202 5.82246 5.82956 5.83693 5.84293 5.84763 5.85095 5.86803 5.87652 5.88028 5.89373 5.91624 7.36452 8.60997 8.61539 8.79946 8.83544 22.23007 22.29865 22.58452 22.62781 41.38961 191.61245 217.47592 217.49157 217.70156 217.74895 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl Cl Cl S O C C C C H H 0.094369 0.094362 0.034271 0.034274 0.699743 -0.530069 -0.187154 -0.187143 -0.305309 -0.305320 0.278985 0.278990 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl Cl Cl Cl S O C C C C 0.094369 0.094362 0.034271 0.034274 0.699743 -0.530069 -0.187154 -0.187143 -0.026324 -0.026330 0.00000 9.58315055e-05 1.48020066e+00 5.93057747e-01 1.38579056e+02 2.52013924e-03 1.17563826e+02 2.53429238e-03 7.26070319e+00 8.04928552e+01 -2.9512 -0.0033 0.0010 0.0023 2.9657 10.8457 19.7930 30.4645 57.5976 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 19.3604 30.3567 57.5954 126.5377 128.6348 149.0566 155.3255 168.7493 209.2226 211.2989 268.9685 354.5757 402.8949 441.4935 473.2036 564.4459 572.2423 690.3656 705.8234 770.8750 783.6042 804.4094 820.8940 852.3945 1232.8731 1237.4203 1597.2163 1607.5378 3180.8163 3181.7700 18.7103 22.9069 21.1647 17.0137 12.0750 11.5660 25.1216 13.2808 8.1691 16.2295 10.2097 13.1356 18.0151 6.7023 7.3726 10.1375 9.7469 11.8886 12.0486 1.2861 1.2777 6.3702 6.4905 16.9566 1.1273 1.1318 9.7824 9.8518 1.0934 1.0934 0.0041 0.0124 0.0414 0.1605 0.1177 0.1514 0.3571 0.2228 0.2107 0.4269 0.4352 0.9730 1.7229 0.7697 0.9727 1.9029 1.8805 3.3384 3.5365 0.4503 0.4622 2.4286 2.5769 7.2589 1.0095 1.0210 14.7036 14.9999 6.5176 6.5216 0.0636 0.1534 0.0762 6.1473 3.7756 0.6314 0.6425 0.0051 1.5686 3.3616 6.0516 37.4481 6.2314 26.3194 38.8875 0.1263 11.8008 28.3528 19.6646 28.4336 45.5310 23.8418 169.7649 32.6200 0.3191 6.2148 113.5380 47.1595 8.5194 7.8402 17 17 17 17 16 8 6 6 6 6 1 1 -0.21 -0.28 0.26 -0.21 0.28 -0.26 0.12 0.02 -0.19 0.12 -0.02 0.19 0.05 0.00 0.00 0.08 0.00 0.00 -0.01 -0.06 0.01 -0.01 0.06 -0.01 0.13 0.06 -0.16 0.13 -0.06 0.16 0.26 0.20 -0.31 0.26 -0.20 0.31 -0.12 -0.09 0.09 0.12 -0.09 0.09 0.39 0.27 -0.08 -0.39 0.27 -0.08 0.00 -0.24 0.02 0.00 -0.22 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