Gaussian 09 GINC-KIMIK2028 CBGUSER 000078370 EM64L-G09RevD.01 13-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 134.94819999999999 0 1 AuxInfo=1/0/N:4,5,6,7,1,2,3/CRV:4.3,7.1/rA:13ClClO1CCCC3HHHHHH/rB:;;;s4;s1s4;s2s3s5;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26944.inp" -scrdir="/scratch/" chk=000078370.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 000078370 1 2 3 4 5 6 7 8 9 10 11 12 13 35 35 16 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 4 4 4 5 5 5 6 6 6 7 7 5 6 8 9 7 10 11 12 13 1.7786 1.7423 1.227 1.53 1.525 1.0972 1.0976 1.5193 1.0951 1.0961 1.0943 1.094 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 A19 A20 A21 5 5 5 6 6 8 4 4 4 7 7 10 1 1 1 4 4 12 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 6 8 9 8 9 9 7 10 11 10 11 11 4 12 13 12 13 13 3 5 5 113.3047 109.3098 109.6619 108.6468 109.4035 106.2679 112.2124 110.721 109.4769 107.2209 108.4518 108.6558 112.0537 107.6937 107.554 110.8526 110.285 108.2517 125.4493 111.5142 123.035 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 6 6 6 8 8 8 9 9 9 5 5 5 8 8 8 9 9 9 4 4 10 10 11 11 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 10 11 7 10 11 7 10 11 1 12 13 1 12 13 1 12 13 2 3 2 3 2 3 179.5199 59.7594 -60.0128 -59.1598 -178.9203 61.3076 56.9696 -62.7909 177.4369 -60.9087 59.4374 179.3115 177.399 -62.2549 57.6192 61.7849 -177.869 -57.995 178.6608 -1.76 -59.5575 120.0217 57.6017 -122.8191 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 67 100 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 13 13 13 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= 1953 NPrTT= 9208 LenC2= 1807 LenP2D= 6182. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 5.24D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00367 0.00425 0.00493 0.03606 0.03802 0.04517 0.04822 0.04911 0.05252 0.05656 0.08369 0.09497 0.11517 0.12213 0.13028 0.16050 0.16479 0.20039 0.21967 0.22378 0.23290 0.25688 0.27558 0.29559 0.30143 0.33067 0.33984 0.34130 0.34188 0.34263 0.34550 0.36271 0.87760 RFO step: Lambda=-2.30080443D-06. 1 2 3 0.00242233 0.00000477 0.00000000 0.00000413 0.00000072 0.00000072 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 A19 A20 A21 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 3.59107 3.61692 2.31358 2.91425 2.88609 2.09484 2.08661 2.85144 2.09300 2.09253 2.08038 2.07728 1.96601 1.91584 1.92038 1.88060 1.91822 1.85935 1.96882 1.93156 1.95167 1.88372 1.88209 1.83999 1.93305 1.83060 1.82809 1.97506 1.95728 1.92997 2.09329 1.92980 2.26009 -3.14149 1.02925 -1.01647 -1.04597 3.12477 1.07904 0.99482 -1.11763 3.11984 -1.10120 0.94866 -3.13654 3.06626 -1.16707 1.03092 1.04688 3.09674 -0.98846 3.10659 -0.03792 -1.03713 2.10155 0.94273 -2.20178 -0.00054 0.00046 -0.00014 0.00023 0.00020 0.00016 0.00012 0.00028 0.00007 -0.00001 0.00015 0.00019 0.00002 -0.00002 0.00001 -0.00003 0.00001 0.00000 -0.00010 0.00003 0.00004 0.00000 0.00003 0.00001 0.00016 0.00004 0.00003 -0.00006 -0.00014 -0.00001 -0.00005 -0.00017 0.00022 0.00001 0.00005 0.00000 -0.00003 0.00002 -0.00004 -0.00002 0.00002 -0.00004 -0.00003 0.00008 -0.00009 -0.00001 0.00011 -0.00007 0.00000 0.00012 -0.00006 0.00000 -0.00002 -0.00003 -0.00004 0.00000 -0.00001 -0.00195 -0.00091 -0.00034 0.00023 -0.00005 -0.00028 0.00014 0.00061 -0.00029 -0.00033 -0.00001 -0.00011 0.00016 -0.00027 0.00029 0.00009 0.00003 -0.00034 -0.00005 -0.00023 -0.00056 -0.00043 0.00020 0.00116 0.00005 0.00057 0.00040 0.00011 -0.00047 -0.00056 0.00089 -0.00078 -0.00011 -0.00044 0.00032 -0.00063 -0.00040 0.00036 -0.00059 -0.00080 -0.00004 -0.00099 0.00159 0.00241 0.00135 0.00175 0.00258 0.00152 0.00210 0.00292 0.00186 -0.00124 -0.00061 -0.00187 -0.00123 -0.00064 -0.00001 -0.00105 0.00315 -0.00034 0.00062 0.00052 0.00062 0.00020 0.00023 0.00027 -0.00001 0.00032 0.00056 0.00010 -0.00029 0.00021 -0.00049 0.00024 0.00023 -0.00071 0.00022 0.00057 -0.00040 0.00001 0.00035 0.00112 0.00083 0.00040 -0.00050 -0.00085 -0.00077 -0.00065 -0.00094 0.00159 -0.00076 0.00009 -0.00084 -0.00153 -0.00067 -0.00160 -0.00129 -0.00044 -0.00137 -0.00012 0.00136 -0.00081 0.00052 0.00200 -0.00016 0.00040 0.00188 -0.00029 -0.00337 -0.00376 -0.00385 -0.00424 -0.00364 -0.00403 -0.00300 0.00224 -0.00068 0.00086 0.00047 0.00034 0.00034 0.00084 -0.00003 -0.00034 0.00031 0.00045 0.00026 -0.00056 0.00051 -0.00040 0.00026 -0.00011 -0.00076 -0.00001 0.00002 -0.00083 0.00021 0.00150 0.00117 0.00139 0.00080 -0.00040 -0.00132 -0.00134 0.00024 -0.00172 0.00148 -0.00120 0.00041 -0.00147 -0.00192 -0.00031 -0.00219 -0.00209 -0.00048 -0.00236 0.00146 0.00377 0.00055 0.00227 0.00458 0.00136 0.00250 0.00480 0.00158 -0.00461 -0.00437 -0.00572 -0.00547 -0.00428 -0.00403 3.58806 3.61916 2.31290 2.91511 2.88656 2.09518 2.08695 2.85228 2.09298 2.09219 2.08070 2.07774 1.96628 1.91529 1.92088 1.88020 1.91848 1.85923 1.96805 1.93155 1.95169 1.88288 1.88230 1.84150 1.93421 1.83200 1.82889 1.97467 1.95595 1.92864 2.09352 1.92808 2.26157 3.14050 1.02967 -1.01794 -1.04789 3.12446 1.07685 0.99273 -1.11811 3.11747 -1.09974 0.95242 -3.13600 3.06854 -1.16249 1.03228 1.04938 3.10154 -0.98688 3.10198 -0.04229 -1.04285 2.09608 0.93845 -2.20581 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000536 0.000132 0.009994 0.002423 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.300357e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 5 6 8 9 7 10 11 12 13 1.9003 1.914 1.2243 1.5422 1.5273 1.1085 1.1042 1.5089 1.1076 1.1073 1.1009 1.0993 -DE/DX = -0.0005|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 5 5 5 6 6 8 4 4 4 7 7 10 1 1 1 4 4 12 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 6 8 9 8 9 9 7 10 11 10 11 11 4 12 13 12 13 13 3 5 5 112.6443 109.7698 110.0294 107.7506 109.9058 106.5327 112.8049 110.6704 111.8227 107.929 107.836 105.4239 110.7555 104.8858 104.7418 113.1627 112.1436 110.5794 119.9365 110.5697 129.4936 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 6 6 6 8 8 8 9 9 9 5 5 5 8 8 8 9 9 9 4 4 10 10 11 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 11 7 10 11 7 10 11 1 12 13 1 12 13 1 12 13 2 3 2 3 2 180.006 58.9718 -58.2395 -59.9298 179.036 61.8247 56.9989 -64.0352 178.7535 -63.0942 54.354 -179.7107 175.6839 -66.868 59.0674 59.982 177.4301 -56.6346 177.9946 -2.1724 -59.4232 120.4098 54.0144 -DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 0 134.94819999999999 AuxInfo=1/0/N:4,5,6,7,1,2,3/CRV:4.3,7.1/rA:13ClClO1CCCC3HHHHHH/rB:;;;s4;s1s4;s2s3s5;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;; 0.000000 5.638013 0.000000 5.177551 2.649692 0.000000 2.743328 4.088276 2.793942 0.000000 3.204538 2.699171 2.417940 1.530030 0.000000 1.778569 5.250005 4.311642 1.525022 2.552040 0.000000 4.583594 1.742296 1.226995 2.531197 1.519330 3.900246 0.000000 3.700284 4.378404 2.742725 1.097193 2.157559 2.144646 2.764869 0.000000 2.952304 4.389076 2.696935 1.097593 2.162359 2.154663 2.753375 1.755917 0.000000 2.793147 2.857635 3.088863 2.173887 1.095064 2.814297 2.119590 3.072742 2.525602 0.000000 3.585465 2.859794 3.118555 2.158866 1.096075 2.797651 2.136329 2.492494 3.065852 1.780010 0.000000 2.354572 5.382897 4.783176 2.170581 2.812262 1.094344 4.223996 2.503731 3.070563 3.169001 2.613039 0.000000 2.352394 6.177283 4.872117 2.163161 3.494174 1.093974 4.690564 2.465074 2.479257 3.813706 3.789336 1.773207 0.000000 3.7979313 0.6817033 0.6096971 -9.93420 -9.92225 -9.20764 -9.17995 -7.03193 -7.02102 -7.01871 -7.00531 -6.99189 -6.99157 -1.01541 -0.82005 -0.81034 -0.73524 -0.65414 -0.56415 -0.50885 -0.46280 -0.46100 -0.43083 -0.41450 -0.39978 -0.37597 -0.36874 -0.34103 -0.32620 -0.29950 -0.29134 -0.26479 -0.26134 -0.25604 -0.08792 0.00200 0.00560 0.08186 0.08875 0.10725 0.13818 0.14676 0.15286 0.17761 0.19086 0.20525 0.21661 0.25034 0.26438 0.27356 0.27836 0.30925 0.33447 0.34872 0.37124 0.40557 0.43145 0.46106 0.49570 0.57663 0.60720 0.62645 0.64274 0.68067 0.70169 0.72320 0.74269 0.74801 0.77920 0.83868 0.87748 0.92611 0.95788 0.99489 1.06466 1.07818 1.10594 1.15223 1.20805 1.34933 1.59347 5.85359 5.87513 5.88075 5.89330 5.90145 5.91870 8.65746 8.76917 22.36381 22.48946 22.58671 22.63536 41.47453 217.53774 217.67208 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 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 -100.72632 -100.69926 -18.80315 -10.04939 -9.96004 -9.93420 -9.92225 -9.20764 -9.17995 -7.03193 -7.02102 -7.01871 -7.00531 -6.99189 -6.99157 -1.01541 -0.82005 -0.81034 -0.73524 -0.65414 -0.56415 -0.50885 -0.46280 -0.46100 -0.43083 -0.41450 -0.39978 -0.37597 -0.36874 -0.34103 -0.32620 -0.29950 -0.29134 -0.26479 -0.26134 -0.25604 -0.08792 0.00200 0.00560 0.08186 0.08875 0.10725 0.13818 0.14676 0.15286 0.17761 0.19086 0.20525 0.21661 0.25034 0.26438 0.27356 0.27836 0.30925 0.33447 0.34872 0.37124 0.40557 0.43145 0.46106 0.49570 0.57663 0.60720 0.62645 0.64274 0.68067 0.70169 0.72320 0.74269 0.74801 0.77920 0.83868 0.87748 0.92611 0.95788 0.99489 1.06466 1.07818 1.10594 1.15223 1.20805 1.34933 1.59347 5.85359 5.87513 5.88075 5.89330 5.90145 5.91870 8.65746 8.76917 22.36381 22.48946 22.58671 22.63536 41.47453 217.53774 217.67208 0.00000 0.39718 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.11684 0.00000 0.00000 0.00000 0.00141 0.00004 0.00002 0.00004 0.00674 0.02513 -0.01563 0.01559 -0.01094 0.00253 0.00444 0.00079 0.00149 0.00541 -0.00460 0.00287 0.00240 -0.00195 -0.00128 -0.00008 0.00004 -0.00028 0.00011 0.00023 -0.00047 -0.01042 0.00195 0.00558 -0.00041 -0.00299 0.00046 -0.00268 0.00024 0.00226 -0.00070 -0.00002 0.00031 -0.00063 0.00219 0.00189 0.00102 -0.00158 0.00186 0.00353 -0.00371 0.00394 0.00375 0.00613 -0.00137 -0.01619 -0.00913 0.00285 0.00046 -0.00203 -0.00132 -0.00357 0.00550 0.00347 0.00493 0.01242 -0.00639 0.00590 -0.01326 -0.01070 0.00118 0.00319 -0.00251 0.00726 0.00417 -0.00238 0.00021 -0.00006 0.00000 0.00003 -0.00038 -0.00359 -0.00215 0.10703 -0.02875 -0.00030 -0.00033 -0.00012 -0.00020 -0.00002 -1.46718 0.37957 0.00000 0.67118 0.00000 0.00001 0.00001 0.00000 0.00001 0.00009 -0.32925 0.00000 0.00000 0.00000 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0.00180 -0.00651 -0.01646 -0.01751 -0.00077 -0.01445 0.02162 -0.02569 -0.00137 -0.03603 0.07297 0.02011 -0.07931 -0.04807 0.04221 -0.05501 -0.01616 -0.00062 -0.01641 0.08176 -0.17184 0.01989 -0.02454 -0.08922 0.14305 -0.79121 0.12215 0.16860 -0.97574 -0.96887 -0.80413 0.66946 0.92725 0.92969 -0.08391 -0.18774 0.36235 -0.37153 0.51195 -1.54675 -0.47955 -0.00512 0.10240 0.77779 1.25308 -0.51749 -0.34478 -0.16021 -0.11748 -0.10397 -0.02450 -0.08985 0.72843 -0.04004 0.05665 0.27546 -0.34734 -1.59050 0.45893 -0.67713 -0.69998 -0.12774 0.18360 -1.77368 -2.00494 0.58242 1.03148 -0.42044 -0.04481 -0.00700 -0.02009 0.05413 -0.17800 -0.03510 -0.03855 -0.03185 -0.05985 -0.12663 -0.09655 -0.09833 0.06717 -0.00614 -0.00488 -0.01127 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 0.74381 1.22407 0.97353 1.01240 1.08017 0.92172 1.80065 1.79256 1.79561 0.22761 0.22812 0.22794 0.89512 0.79441 0.83252 0.93409 0.73062 0.79950 0.74385 1.22400 0.97468 1.01017 1.09427 0.90269 1.79621 1.79229 1.79988 0.22732 0.22752 0.22755 0.84551 0.79614 0.88624 0.78399 0.71070 0.92762 1.13256 0.85910 0.98476 0.84774 1.30295 1.07259 0.99297 0.39067 0.20615 0.32618 1.17424 0.81428 0.72612 0.58712 0.84516 0.89070 0.94665 0.00329 0.12041 0.22989 1.17423 0.81421 0.73059 0.59850 0.83676 0.92210 0.93862 0.00314 0.16025 0.20141 1.17431 0.81415 0.72743 0.78038 0.91114 0.85342 0.88681 0.14927 0.17186 0.17481 1.17469 0.81385 0.80218 0.48239 0.89707 0.84221 0.72043 0.10597 0.05938 0.18601 0.51297 0.25522 0.51232 0.23779 0.50595 0.21935 0.50911 0.24071 0.51431 0.22796 0.51438 0.20374 -1.5584 0.1954 1.8941 2.4606 -64.2273 -57.5637 -53.6494 -6.2124 -1.7276 1.2464 -5.7472 0.9165 4.8308 -6.2124 -1.7276 1.2464 16.8085 39.7901 6.5132 -0.4192 21.4669 11.5308 4.9586 13.1167 2.3948 2.0347 -1751.3251 -333.5660 -117.9127 -21.2089 -50.3893 11.2901 -1.4522 -39.8465 -8.0581 -338.3823 -297.2428 -73.8081 3.1748 -6.8046 9.0058 0 0 0 0 0 0 0 0 0 0 0 0 0 134.94819999999999 AuxInfo=1/0/N:4,5,6,7,1,2,3/CRV:4.3,7.1/rA:13ClClO1CCCC3HHHHHH/rB:;;;s4;s1s4;s2s3s5;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;; 0.000000 5.767191 0.000000 5.324896 2.738805 0.000000 2.828547 4.248226 2.924753 0.000000 3.271576 2.823048 2.474983 1.542156 0.000000 1.900310 5.370400 4.437982 1.527251 2.554277 0.000000 4.628046 1.913991 1.224296 2.541441 1.508916 3.900510 0.000000 3.802443 4.562352 2.903341 1.108542 2.182565 2.143287 2.797984 0.000000 3.004778 4.576289 2.844889 1.104187 2.182641 2.167962 2.777607 1.773337 0.000000 2.811258 2.960174 3.149611 2.193355 1.107569 2.812626 2.128960 3.106625 2.559465 0.000000 3.677303 2.907865 3.174656 2.207712 1.107319 2.824678 2.127563 2.560339 3.115019 1.762165 0.000000 2.428580 5.465579 4.920735 2.206161 2.809652 1.100892 4.229109 2.565430 3.108029 3.126751 2.630901 0.000000 2.425416 6.337885 5.054498 2.192362 3.519738 1.099251 4.726227 2.498517 2.514520 3.825664 3.842829 1.808610 0.000000 3.4471730 0.6516602 0.5810560 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= 97 97 97 97 97 MxSgAt= 13 MxSgA2= 13. 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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= 1953 NPrTT= 9208 LenC2= 1797 LenP2D= 6095. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 5.39D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 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= 97 97 97 97 97 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -1150.69691326751 -1150.39166624687 0.305247020640 -1150.83248975372 -0.440823506853 -1150.88204079840 -0.049551044679 -1150.89944986644 -0.017409068040 -1150.89994053090 -0.000490664468 -1150.90004917438 -0.000108643479 -1150.90005649970 -0.000007325319 -1150.90005793479 -0.000001435089 -1150.90015692751 -0.000098992719 -1150.90015685732 0.000000070192 -1150.90015682858 0.000000028734 -1150.90015703011 -0.000000201524 -1150.90015703215 -0.000000002042 -1150.90015703229 -0.000000000137 -1150.90015703229 -0.000000000003 -1150.90015703 16 1.147690597741e+03 -3.541782223689e+03 8.351012498535e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12736646. IVT= 48564 IEndB= 48564 NGot= 939524096 MDV= 927707007 LenX= 927707007 LenY= 927696962 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.13126265e-01 7.68897705e-02 7.45200751e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 17 17 8 6 6 6 6 1 1 1 1 1 1 -0.014996817 -0.029964340 -0.024807557 0.038564069 -0.034375747 0.004137480 0.015185894 0.010379554 -0.005527026 -0.000754303 0.000695000 -0.004485172 0.001686835 0.006780530 -0.000365180 0.013114884 0.026143057 0.022735785 -0.047735093 0.027041959 0.000381139 0.000725902 0.005016144 0.003986879 0.000462258 0.002124159 -0.004448113 -0.003288788 -0.007883468 -0.001251368 0.000769304 -0.007148594 0.005258944 -0.000851663 -0.002546143 0.005270112 -0.002882483 0.003737889 -0.000885922 0.047735093 0.015626776 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1150.91382881023 -1150.91386531646 -0.000036506228 -1150.91385604965 0.000009266809 -1150.91386753083 -0.000011481176 -1150.91386811212 -0.000000581292 -1150.91386813423 -0.000000022112 -1150.91386813628 -0.000000002044 -1150.91386813650 -0.000000000220 -1150.91386813651 -0.000000000018 -1150.91386813652 -0.000000000010 -1150.91386814 10 1.147204191610e+03 -3.518477560245e+03 8.238058235569e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12736646. IVT= 48564 IEndB= 48564 NGot= 939524096 MDV= 927707007 LenX= 927707007 LenY= 927696962 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -100.702431 -100.699570 -18.822763 -10.062660 -9.977055 -9.951526 -9.939832 -9.181181 -9.178209 -7.005567 -7.003863 -6.994842 -6.993142 -6.990510 -6.990143 -1.027707 -0.795524 -0.769696 -0.735303 -0.666286 -0.573679 -0.512481 -0.465060 -0.454706 -0.438518 -0.413713 -0.400158 -0.379020 -0.367449 -0.349677 -0.332666 -0.280617 -0.277494 -0.268782 -0.265726 -0.263947 -0.098556 -0.045829 -0.041251 0.067938 0.079425 0.095922 0.122912 0.133347 0.140315 0.166485 0.190851 0.196558 0.203731 0.243870 0.256203 0.267851 0.277065 0.304167 0.330936 0.348295 0.367244 0.401619 0.415126 0.458184 0.503800 0.566515 0.609081 0.620368 0.647734 0.686924 0.703849 0.733030 0.740547 0.747087 0.777989 0.824188 0.845220 0.912092 0.939747 0.979508 1.045210 1.071388 1.095044 1.131255 1.183454 1.330423 1.569665 5.874306 5.889816 5.895688 5.901650 5.908823 5.921305 8.628383 8.726983 22.348752 22.472526 22.571532 22.614934 41.452732 217.498737 217.612250 137.016929 137.017157 29.116144 15.957151 15.958385 15.955952 15.957589 21.398260 21.398328 20.480967 20.479958 20.495803 20.497594 20.497182 20.497775 2.725151 1.959966 2.645350 2.346821 2.004587 1.663120 1.758708 1.026591 1.771965 1.516341 1.637062 1.761394 1.538217 1.728710 1.441625 1.436948 2.369826 2.355362 2.366172 2.419451 2.403557 2.188462 2.564343 2.705837 1.243383 1.128031 1.155408 1.124818 1.046851 1.431322 1.626663 1.242669 1.409336 1.593700 1.333562 1.444183 1.227522 1.596120 1.392525 1.520487 2.094261 1.227030 2.759163 2.449280 1.950571 3.385203 3.118309 3.013702 2.679193 3.159524 3.186918 3.126262 3.050038 3.020497 2.777733 2.878071 2.938100 2.714827 3.096734 3.491793 3.160518 2.545256 2.807593 2.918413 2.985954 2.679586 2.763848 5.066984 16.520867 16.521042 16.522122 16.548058 16.561828 16.548714 34.750363 34.800479 57.408464 57.406812 57.394688 57.374419 105.846851 561.685443 561.812595 1.147204191610D+03 PT264.700S 2017-06-13T11:15:01.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl Cl O C C C C H H H H H H -0.014461 0.029380 -0.115661 -0.337862 -0.379817 -0.643574 -0.084188 0.231810 0.249887 0.274693 0.250186 0.257727 0.281881 0.00000 -9.95153 -9.93983 -9.18118 -9.17821 -7.00557 -7.00386 -6.99484 -6.99314 -6.99051 -6.99014 -1.02771 -0.79552 -0.76970 -0.73530 -0.66629 -0.57368 -0.51248 -0.46506 -0.45471 -0.43852 -0.41371 -0.40016 -0.37902 -0.36745 -0.34968 -0.33267 -0.28062 -0.27749 -0.26878 -0.26573 -0.26395 -0.09856 -0.04583 -0.04125 0.06794 0.07942 0.09592 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-0.00073 -0.12275 0.02315 -0.06258 -0.01301 -0.05315 0.09073 -0.03675 0.03920 -0.12564 -0.00548 -0.11058 0.06632 -0.00476 -0.00930 0.00926 -0.00001 -0.00001 0.00002 -0.00012 -0.00031 -0.00008 -0.00024 -0.00021 -0.00033 -0.00004 -0.00006 -0.00001 -0.00001 -0.00002 0.00013 -0.00003 0.05485 -0.01995 0.00041 -0.06936 0.13207 -0.03708 0.06730 -0.01402 -0.12950 -0.12211 0.04915 -0.05958 0.09563 0.07186 -0.09410 -0.00617 0.01070 0.01923 -0.07906 0.05948 0.00806 -0.01493 -0.00271 -0.03590 0.05050 0.02788 0.00626 -0.02327 -0.11652 0.10136 0.04210 -0.01350 -0.01379 0.05078 -0.05422 -0.10812 0.01446 0.05097 0.00642 -0.06454 -0.01184 -0.02368 0.08311 0.06138 -0.00107 -0.11830 -0.00742 0.12343 -0.03418 -0.15522 0.00477 -0.08186 0.02980 -0.06859 0.10481 0.21930 0.14535 0.07457 0.23899 0.10447 0.06119 -1.26325 0.19731 0.06001 -0.62897 -0.22455 -0.03740 -0.00071 -0.01565 0.00638 0.00212 -0.00610 0.00117 0.02954 0.00840 0.01266 0.01686 -0.00487 0.00271 -0.00150 0.00582 0.00158 0.00004 0.00000 -0.00001 -0.00019 0.00371 -0.00029 0.00040 0.00115 -0.00011 0.00001 0.00032 0.00009 -0.00003 -0.00002 -0.00195 0.00088 -0.01029 0.00701 -0.00513 -0.00963 0.03657 -0.00868 0.04012 -0.01097 -0.05479 -0.06709 0.01357 -0.04022 0.08431 0.05974 -0.10092 -0.02067 0.00310 0.02032 -0.12808 0.11968 -0.05183 -0.08684 0.05489 -0.83915 0.17851 0.62225 -0.36145 -0.22378 -1.11370 1.60772 0.15527 -0.54788 0.77808 0.45783 -0.41689 -0.70420 0.23871 0.88968 0.50145 0.15191 -0.80477 -0.22186 0.03902 1.06687 0.28922 -0.22149 0.04382 -0.07684 -0.15031 -0.36033 0.47443 0.23874 -0.44653 0.00346 0.36258 -1.11365 -0.69330 -0.35842 -1.11007 0.25473 -0.47654 2.47605 -0.85963 -0.21758 0.19861 0.21002 0.09151 0.00602 0.18007 -0.05639 -0.05070 -0.00010 -0.02382 -0.01943 -0.07817 -0.02492 -0.12170 0.10694 0.02346 0.00606 -0.00278 -0.01666 -0.00001 -0.00001 0.00003 -0.00023 -0.00030 -0.00013 -0.00019 -0.00022 -0.00031 -0.00007 -0.00006 0.00000 0.00000 -0.00002 -0.00008 -0.00003 0.05347 -0.02115 0.00414 -0.07653 0.12216 0.04303 -0.03455 -0.08806 0.11728 0.05578 -0.13538 -0.08709 0.00410 -0.11505 -0.01946 0.00448 -0.01892 0.06249 0.03468 -0.08086 -0.00547 0.01144 0.02758 -0.03812 0.00668 0.02787 -0.06231 -0.04855 0.11747 0.04606 0.00853 0.01294 0.00428 0.06741 0.05270 -0.06555 -0.02599 -0.14773 -0.06274 0.00075 0.01385 -0.02393 0.09498 -0.03707 0.03573 -0.11605 -0.01501 0.11349 0.00442 -0.04920 -0.08424 -0.14028 0.10307 -0.04606 -0.03255 0.12104 0.21398 0.09176 0.27067 0.10283 0.00853 0.40329 -1.08309 -0.23767 -0.84173 -0.08868 -0.04533 0.00070 0.01048 -0.00059 0.00199 -0.01168 -0.00109 0.02912 0.00958 0.01748 0.01388 -0.00542 0.00016 -0.00171 0.00571 0.00170 0.00002 0.00000 0.00000 0.00206 0.00349 0.00112 -0.00004 0.00075 -0.00016 0.00059 0.00038 0.00002 -0.00024 0.00028 0.00170 -0.00579 -0.01996 -0.00731 -0.00262 -0.01572 0.02506 -0.01914 -0.01043 -0.04737 0.07089 0.01364 -0.08910 -0.06615 0.01662 -0.07122 -0.02830 0.00971 -0.01811 0.07860 0.06700 -0.13360 -0.01832 -0.00629 0.10275 -0.76600 0.15924 0.21565 -0.68320 -0.79269 1.14994 0.50261 0.67914 1.10475 -0.40311 0.28120 0.36137 -0.34116 -0.01243 -1.64211 -0.72901 -0.26360 -0.00114 -0.01571 1.11112 -0.99611 -0.37893 -0.18256 0.01636 -0.01069 0.03839 0.36659 -0.60922 -0.07484 0.15002 -0.20705 -0.35389 -1.51820 -0.69619 -0.51471 -0.68651 -0.08589 0.24350 -1.32271 2.28516 0.96371 1.01749 -0.39959 -0.06307 -0.01346 -0.15107 0.04835 -0.03286 0.09971 -0.00754 -0.01556 -0.05538 -0.13147 -0.08431 0.08886 0.06139 -0.00837 -0.00134 -0.01020 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 0.74383 1.22404 0.97393 1.01254 1.08082 0.93057 1.80036 1.79229 1.79472 0.22799 0.22865 0.22845 0.88705 0.78465 0.81574 0.95368 0.77223 0.81964 0.74386 1.22398 0.97478 1.01107 1.08831 0.92173 1.79514 1.79181 1.79991 0.22829 0.22854 0.22825 0.82150 0.77852 0.87864 0.83848 0.77005 0.96489 1.13260 0.85905 0.98979 0.84650 1.26567 1.08757 1.00571 0.36478 0.21932 0.32446 1.17427 0.81430 0.72628 0.60045 0.84137 0.88516 0.94526 0.01461 0.11898 0.22249 1.17426 0.81422 0.73121 0.60850 0.82485 0.92160 0.94056 -0.01625 0.15637 0.20195 1.17447 0.81412 0.73210 0.78555 0.90188 0.82411 0.85300 0.14138 0.18168 0.17718 1.17487 0.81378 0.80144 0.52761 0.87095 0.80899 0.69371 0.09810 0.06966 0.17257 0.50729 0.26100 0.50846 0.23740 0.49749 0.21710 0.50213 0.23722 0.51030 0.22947 0.51079 0.20945 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl Cl O C C C C H H H H H H -0.071166 -0.087732 -0.095436 -0.343172 -0.357265 -0.585456 -0.031678 0.231709 0.254138 0.285410 0.260653 0.260234 0.279761 0.00000 -9.71398675e-01 4.68676547e-01 7.95081494e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4690 1.1913 2.0209 3.4058 -67.4577 -57.7147 -53.8199 -4.9035 -2.5105 1.1359 -7.7936 1.9494 5.8442 -4.9035 -2.5105 1.1359 5.2164 46.9848 7.9908 -3.1942 28.8724 12.9726 3.0471 14.9000 2.8846 2.2794 -1850.5572 -363.7906 -127.6856 -6.5130 -65.6571 23.3514 -1.9345 -50.0854 -8.9044 -359.3769 -311.8016 -80.2802 3.6809 -10.2100 12.8152 0 -1150.9138681 3.467E-9 2.758E-4 -5.7943387,1.4493276,4.3450111,-3.6456649,-1.8665178,0.8445465 C01 [X(C4H6Cl2O1)] -0.9713987 0.4686765 0.7950815 @ 0.000143123 0.000391824 0.000335896 0.000272179 -0.000360592 0.000079662 0.000055049 -0.000170443 0.000006926 0.000014319 0.000175029 -0.000103917 -0.000119252 -0.000440246 0.000302138 -0.000252422 -0.000887657 -0.000633109 -0.000130099 0.000782219 -0.000205918 0.000024516 0.000093368 0.000137436 0.000009223 0.000087903 -0.000098037 0.000010857 -0.000014767 -0.000104323 0.000032342 0.000017171 -0.000008763 -0.000006603 0.000105012 0.000210447 -0.000053234 0.000221177 0.000081563 134.94819999999999 AuxInfo=1/0/N:4,5,6,7,1,2,3/CRV:4.3,7.1/rA:13ClClO1CCCC3HHHHHH/rB:;;;s4;s1s4;s2s3s5;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000078370 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 C1[X(C4H6Cl2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 134.94819999999999 0 1 AuxInfo=1/0/N:4,5,6,7,1,2,3/CRV:4.3,7.1/rA:13ClClO1CCCC3HHHHHH/rB:;;;s4;s1s4;s2s3s5;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11938.inp" -scrdir="/scratch/" chk=000078370-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 000078370 1 2 3 4 5 6 7 8 9 10 11 12 13 35 35 16 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000919 0.000280 0.011425 0.004624 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.452683e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 396.5536698577 98 216 98 36 36 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 13 13 13 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 134.94819999999999 AuxInfo=1/0/N:4,5,6,7,1,2,3/CRV:4.3,7.1/rA:13ClClO1CCCC3HHHHHH/rB:;;;s4;s1s4;s2s3s5;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;; 0.000000 5.767191 0.000000 5.324896 2.738805 0.000000 2.828547 4.248226 2.924753 0.000000 3.271576 2.823048 2.474983 1.542156 0.000000 1.900309 5.370400 4.437983 1.527251 2.554277 0.000000 4.628045 1.913991 1.224296 2.541440 1.508915 3.900509 0.000000 3.802443 4.562352 2.903341 1.108542 2.182565 2.143288 2.797983 0.000000 3.004778 4.576289 2.844889 1.104187 2.182640 2.167962 2.777606 1.773338 0.000000 2.811257 2.960174 3.149611 2.193355 1.107570 2.812625 2.128960 3.106625 2.559464 0.000000 3.677303 2.907865 3.174656 2.207712 1.107318 2.824678 2.127562 2.560339 3.115018 1.762165 0.000000 2.428580 5.465579 4.920735 2.206161 2.809651 1.100892 4.229108 2.565430 3.108030 3.126751 2.630901 0.000000 2.425415 6.337885 5.054498 2.192362 3.519738 1.099251 4.726226 2.498517 2.514521 3.825663 3.842828 1.808610 0.000000 C4H6Cl2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 134.94819999999999 AuxInfo=1/0/N:4,5,6,7,1,2,3/CRV:4.3,7.1/rA:13ClClO1CCCC3HHHHHH/rB:;;;s4;s1s4;s2s3s5;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;; 3.4471727 0.6516602 0.5810560 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= 1953 NPrTT= 9208 LenC2= 1797 LenP2D= 6095. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 5.39D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 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= 97 97 97 97 97 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -1150.74115982999 -1150.45002280280 0.291137027189 -1150.75153699046 -0.301514187659 -1150.90280906327 -0.151272072808 -1150.90975436930 -0.006945306033 -1150.91308989405 -0.003335524744 -1150.91367991186 -0.000590017811 -1150.91375786479 -0.000077952928 -1150.91377589878 -0.000018033999 -1150.91377645130 -0.000000552520 -1150.91386312260 -0.000086671293 -1150.91386320335 -0.000000080754 -1150.91386320101 0.000000002342 -1150.91386321185 -0.000000010844 -1150.91386321336 -0.000000001503 -1150.91386321340 -0.000000000046 -1150.91386321345 -0.000000000048 -1150.91386321345 0.000000000000 -1150.91386321 18 1.147204206539e+03 -3.518477638524e+03 8.238058989142e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=12736806. IVT= 48724 IEndB= 48724 NGot= 939524096 MDV= 927706847 LenX= 927706847 LenY= 927696802 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= 4851 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= 13. Will process 14 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111 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= 939523864 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=12708150. 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 5.31D-15 2.38D-09 XBig12= 1.16D+02 4.18D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 5.31D-15 2.38D-09 XBig12= 6.99D+01 1.68D+00. 39 vectors produced by pass 2 Test12= 5.31D-15 2.38D-09 XBig12= 3.98D-01 9.02D-02. 39 vectors produced by pass 3 Test12= 5.31D-15 2.38D-09 XBig12= 1.88D-04 1.89D-03. 24 vectors produced by pass 4 Test12= 5.31D-15 2.38D-09 XBig12= 2.12D-08 1.95D-05. 3 vectors produced by pass 5 Test12= 5.31D-15 2.38D-09 XBig12= 1.80D-12 1.38D-07. 2 vectors produced by pass 6 Test12= 5.31D-15 2.38D-09 XBig12= 3.79D-16 3.42D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 185 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 63.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 75.504 -4.893 68.466 1.916 -0.017 45.178 106.372 -11.644 147.022 8.125 -7.399 77.449 (Enter /mnt/data/applications/G09/g09/l716.exe) PT188.700S 2017-06-13T11:16:48.000+02:00 -100.70243 -100.69956 -18.82277 -10.06266 -9.97705 -9.95153 -9.93983 -9.18118 -9.17820 -7.00557 -7.00385 -6.99484 -6.99314 -6.99050 -6.99013 -1.02771 -0.79552 -0.76970 -0.73530 -0.66629 -0.57368 -0.51248 -0.46506 -0.45471 -0.43852 -0.41371 -0.40016 -0.37902 -0.36745 -0.34968 -0.33267 -0.28062 -0.27749 -0.26878 -0.26572 -0.26395 -0.09856 -0.04583 -0.04125 0.06794 0.07942 0.09592 0.12291 0.13334 0.14032 0.16649 0.19086 0.19656 0.20374 0.24387 0.25621 0.26785 0.27707 0.30417 0.33094 0.34830 0.36725 0.40162 0.41513 0.45819 0.50380 0.56653 0.60909 0.62038 0.64771 0.68698 0.70387 0.73303 0.74055 0.74708 0.77800 0.82419 0.84521 0.91209 0.93976 0.97951 1.04522 1.07140 1.09506 1.13126 1.18345 1.33042 1.56968 5.87426 5.88984 5.89566 5.90165 5.90886 5.92136 8.62839 8.72699 22.34875 22.47252 22.57153 22.61493 41.45273 217.49875 217.61225 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl Cl O C C C C H H H H H H -0.071150 -0.087724 -0.095442 -0.343178 -0.357272 -0.585483 -0.031691 0.231726 0.254149 0.285422 0.260655 0.260232 0.279756 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 Cl Cl O C C C C -0.071150 -0.087724 -0.095442 0.142697 0.188805 -0.045496 -0.031691 0.00000 -9.41857966e-01 4.78886620e-01 8.23967300e-01 7.55038732e+01 -4.89285407e+00 6.84662331e+01 1.91626035e+00 -1.67107817e-02 4.51784030e+01 -12.8698 -7.0337 0.0036 0.0040 0.0041 7.9684 35.8653 64.2745 110.9002 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.5377 64.2743 110.8757 158.7532 239.6472 318.1260 393.6945 411.3667 468.8467 594.0945 715.3192 765.2221 850.1720 964.1441 987.1528 1031.9681 1086.9455 1137.0007 1187.4327 1258.1107 1286.9115 1303.9564 1368.4726 1428.3271 1452.2288 1454.4489 1752.1335 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