Gaussian 09 GINC-KIMIK2019 CBGUSER 000146693 EM64L-G09RevD.01 20-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 174.96899999999994 0 1 AuxInfo=1/0/N:8,9,10,6,7,5,2,1,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.1/rA:12ClClO1O1C3C3C3C3C3C3HH/rB:;;;s3;s1s5;s4s5;s6;s7;s2s8s9;s8;s9;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11709.inp" -scrdir="/scratch/" chk=000146693.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 000146693 1 2 3 4 5 6 7 8 9 10 11 12 35 35 16 16 12 12 12 12 12 12 1 1 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 3 0 0 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 8 9 9 6 10 5 7 6 7 8 9 10 11 10 12 1.7165 1.7305 1.2215 1.2215 1.4792 1.5069 1.3379 1.4771 1.4448 1.087 1.3384 1.0839 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 3 3 6 1 1 5 4 4 5 6 6 10 7 7 10 2 2 8 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 10 11 11 10 12 12 8 9 9 124.1293 118.3131 117.5576 118.1168 122.2846 119.5985 118.956 122.7123 118.3317 122.5162 119.9811 117.5027 119.0244 117.8921 123.0836 117.344 119.6843 122.9717 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 3 3 7 7 3 3 6 6 1 1 5 5 4 4 5 5 6 6 11 11 7 7 12 12 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 1 8 1 8 4 9 4 9 10 11 10 11 10 12 10 12 2 9 2 9 2 8 2 8 0.0435 -179.923 179.9933 0.0269 -0.0449 179.9228 -179.9978 -0.03 -179.9748 0.0201 -0.0098 179.9851 179.9829 -0.0128 0.0165 -179.9793 179.9868 -0.0051 -0.0082 179.9998 -179.9905 0.0013 0.005 179.9968 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= 2377 LenP2D= 8352. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 3.93D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00829 0.00931 0.00956 0.01786 0.01800 0.02021 0.02202 0.02261 0.02542 0.14136 0.16005 0.16831 0.23453 0.24624 0.25000 0.25016 0.25071 0.25159 0.28428 0.31492 0.33106 0.33998 0.34993 0.35205 0.35559 0.38624 0.55145 0.57633 0.93958 0.94692 RFO step: Lambda=-5.35938889D-06. 1 2 3 0.00107864 0.00000147 0.00000000 0.00000149 0.00000063 0.00000063 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 3.39864 3.41944 2.37233 2.38680 2.82348 2.97510 2.59270 2.77849 2.76367 2.06743 2.59021 2.06641 2.15458 2.10442 2.02419 2.04638 2.10776 2.12905 2.08103 2.13975 2.06240 2.09428 2.11570 2.07320 2.08529 2.05327 2.14462 2.00814 2.10389 2.17115 0.00064 -3.14093 -3.14158 0.00003 0.00004 3.14066 -3.14095 -0.00032 -3.14140 0.00003 0.00016 3.14159 3.14100 -0.00070 0.00041 -3.14129 3.14144 -0.00007 0.00001 -3.14150 3.14145 -0.00023 -0.00003 3.14148 0.00029 0.00007 -0.00128 -0.00098 -0.00049 -0.00027 -0.00034 0.00026 -0.00023 -0.00012 -0.00034 -0.00015 0.00028 -0.00026 -0.00001 0.00006 -0.00024 0.00018 -0.00009 0.00012 -0.00002 -0.00012 0.00005 0.00008 -0.00021 0.00026 -0.00005 0.00014 -0.00033 0.00019 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00195 0.00160 -0.00012 0.00035 -0.00094 0.00036 -0.00014 -0.00062 -0.00032 -0.00033 -0.00033 -0.00015 0.00044 0.00001 -0.00045 -0.00013 -0.00091 0.00103 -0.00050 0.00039 0.00011 -0.00124 0.00046 0.00078 -0.00043 0.00066 -0.00023 -0.00030 -0.00067 0.00097 0.00007 0.00008 -0.00005 -0.00004 0.00006 -0.00011 0.00018 0.00000 0.00005 0.00002 0.00004 0.00001 -0.00015 -0.00015 0.00003 0.00003 -0.00002 0.00000 0.00001 0.00003 -0.00001 -0.00004 -0.00001 -0.00003 -0.00003 -0.00049 -0.00129 -0.00124 -0.00085 -0.00084 -0.00046 0.00125 -0.00039 -0.00011 -0.00030 -0.00029 0.00087 -0.00109 0.00022 0.00033 -0.00046 0.00012 -0.00012 0.00016 -0.00004 0.00001 -0.00001 -0.00001 -0.00057 0.00106 -0.00048 0.00067 -0.00093 0.00026 -0.00190 -0.00195 0.00014 0.00009 -0.00096 0.00278 -0.00294 0.00079 -0.00066 -0.00012 -0.00061 -0.00006 0.00270 0.00292 -0.00118 -0.00096 0.00051 0.00023 -0.00002 -0.00031 0.00041 0.00070 0.00018 0.00047 0.00192 0.00111 -0.00141 -0.00089 -0.00179 -0.00048 -0.00061 0.00063 -0.00071 -0.00045 -0.00063 -0.00045 0.00131 -0.00108 -0.00023 0.00021 -0.00136 0.00116 -0.00062 0.00055 0.00007 -0.00122 0.00045 0.00077 -0.00100 0.00171 -0.00071 0.00037 -0.00160 0.00123 -0.00183 -0.00188 0.00010 0.00005 -0.00090 0.00266 -0.00277 0.00080 -0.00062 -0.00010 -0.00057 -0.00006 0.00255 0.00277 -0.00114 -0.00093 0.00049 0.00023 -0.00002 -0.00028 0.00039 0.00067 0.00016 0.00044 3.40056 3.42055 2.37092 2.38591 2.82170 2.97463 2.59209 2.77912 2.76295 2.06698 2.58958 2.06596 2.15589 2.10334 2.02396 2.04658 2.10639 2.13021 2.08041 2.14030 2.06247 2.09306 2.11615 2.07397 2.08430 2.05498 2.14391 2.00851 2.10230 2.17238 -0.00119 3.14038 -3.14149 0.00009 -0.00086 -3.13986 3.13947 0.00048 3.14117 -0.00008 -0.00041 3.14153 -3.13963 0.00207 -0.00073 3.14097 -3.14126 0.00015 -0.00001 3.14140 -3.14134 0.00044 0.00014 -3.14127 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001284 0.000271 0.002783 0.001079 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.311631e-06 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 8 9 9 6 10 5 7 6 7 8 9 10 11 10 12 1.7985 1.8095 1.2554 1.263 1.4941 1.5744 1.372 1.4703 1.4625 1.094 1.3707 1.0935 -DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0013|-DE/DX = -0.001|-DE/DX = -0.0005|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 3 3 6 1 1 5 4 4 5 6 6 10 7 7 10 2 2 8 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 10 11 11 10 12 12 8 9 9 123.4482 120.5743 115.9775 117.2487 120.7655 121.9858 119.2341 122.5989 118.1669 119.9935 121.2208 118.7856 119.4786 117.6436 122.8778 115.0582 120.5442 124.3977 -DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-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 3 3 7 7 3 3 6 6 1 1 5 5 4 4 5 5 6 6 11 11 7 7 12 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 1 8 1 8 4 9 4 9 10 11 10 11 10 12 10 12 2 9 2 9 2 8 2 0.0366 180.0382 -179.9996 0.002 0.002 -180.0533 180.0371 -0.0183 180.0109 0.0014 0.0093 179.9998 -180.0337 -0.0401 0.0237 180.0173 -180.0087 -0.0042 0.0005 180.005 -180.0083 -0.0131 -0.0016 -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 0 174.96899999999994 AuxInfo=1/0/N:8,9,10,6,7,5,2,1,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.1/rA:12ClClO1O1C3C3C3C3C3C3HH/rB:;;;s3;s1s5;s4s5;s6;s7;s2s8s9;s8;s9;/rC:;;;;;;;;;;;; 0.000000 5.378280 0.000000 3.015741 5.795151 0.000000 5.097772 5.032205 2.677637 0.000000 2.743704 4.574113 1.221475 2.354809 0.000000 1.716526 3.982296 2.389081 3.661764 1.479249 0.000000 4.127285 4.036409 2.347103 1.221469 1.506936 2.553744 0.000000 2.681350 2.716437 3.565220 4.063377 2.435796 1.337882 2.842473 0.000000 4.608839 2.660842 3.662266 2.371514 2.562337 2.892332 1.477141 2.446098 0.000000 4.039187 1.730540 4.066117 3.549173 2.845945 2.440362 2.427273 1.444777 1.338395 0.000000 2.843942 2.800876 4.479523 5.149001 3.432768 2.103551 3.927678 1.086994 3.392906 2.172415 0.000000 5.692733 2.849913 4.537574 2.645224 3.536243 3.976222 2.203352 3.445858 1.083896 2.133043 4.300534 0.000000 1.3162976 0.7511129 0.4782254 -10.02153 -10.01764 -10.00647 -9.97409 -9.94939 -9.23216 -9.22670 -7.05759 -7.05238 -7.04449 -7.04308 -7.03892 -7.03739 -1.03271 -1.00100 -0.88139 -0.85637 -0.78682 -0.72063 -0.67623 -0.59091 -0.57316 -0.51335 -0.49212 -0.45117 -0.44830 -0.43478 -0.40797 -0.39652 -0.39250 -0.38916 -0.38242 -0.34510 -0.31620 -0.30604 -0.29620 -0.26528 -0.25181 -0.23188 -0.18511 -0.07064 -0.06223 -0.03851 0.00674 0.06023 0.10542 0.11026 0.13239 0.14763 0.17899 0.21365 0.21874 0.24453 0.25745 0.28430 0.28966 0.29586 0.30871 0.31856 0.33680 0.34451 0.35382 0.36966 0.39862 0.43232 0.44491 0.45788 0.45962 0.48040 0.48701 0.50802 0.54428 0.55937 0.61169 0.61511 0.63882 0.65784 0.66370 0.70144 0.70273 0.73769 0.75695 0.78022 0.80068 0.80328 0.85940 0.89522 0.93399 0.95995 0.97370 1.04272 1.05758 1.12879 1.21788 1.33410 1.64632 1.66589 5.82485 5.83943 5.85744 5.86370 5.86897 5.87991 8.74934 8.85950 22.19141 22.46575 22.49461 22.55030 22.63156 22.71358 41.50115 41.51587 217.65190 217.78279 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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.75154 -100.74623 -18.80581 -18.79669 -10.02841 -10.02153 -10.01764 -10.00647 -9.97409 -9.94939 -9.23216 -9.22670 -7.05759 -7.05238 -7.04449 -7.04308 -7.03892 -7.03739 -1.03271 -1.00100 -0.88139 -0.85637 -0.78682 -0.72063 -0.67623 -0.59091 -0.57316 -0.51335 -0.49212 -0.45117 -0.44830 -0.43478 -0.40797 -0.39652 -0.39250 -0.38916 -0.38242 -0.34510 -0.31620 -0.30604 -0.29620 -0.26528 -0.25181 -0.23188 -0.18511 -0.07064 -0.06223 -0.03851 0.00674 0.06023 0.10542 0.11026 0.13239 0.14763 0.17899 0.21365 0.21874 0.24453 0.25745 0.28430 0.28966 0.29586 0.30871 0.31856 0.33680 0.34451 0.35382 0.36966 0.39862 0.43232 0.44491 0.45788 0.45962 0.48040 0.48701 0.50802 0.54428 0.55937 0.61169 0.61511 0.63882 0.65784 0.66370 0.70144 0.70273 0.73769 0.75695 0.78022 0.80068 0.80328 0.85940 0.89522 0.93399 0.95995 0.97370 1.04272 1.05758 1.12879 1.21788 1.33410 1.64632 1.66589 5.82485 5.83943 5.85744 5.86370 5.86897 5.87991 8.74934 8.85950 22.19141 22.46575 22.49461 22.55030 22.63156 22.71358 41.50115 41.51587 217.65190 217.78279 -0.00001 0.39718 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00030 -0.11683 0.00000 0.00159 0.00000 0.00000 0.00000 0.00010 0.00120 -0.00115 0.01148 0.02305 0.01612 0.01307 -0.00529 0.01139 0.00031 0.00090 0.00598 0.00948 0.00000 -0.00232 -0.00061 0.00204 -0.00096 0.00000 0.00000 0.00000 0.00019 -0.00045 0.00000 0.00057 0.00000 0.00038 0.00000 0.00000 0.00001 -0.00716 -0.00970 0.00000 0.00049 -0.00361 -0.00169 0.00333 0.00567 -0.00148 0.00001 -0.00166 -0.00294 0.00459 -0.00001 0.00001 0.00084 -0.00465 0.00450 0.00332 0.00002 0.00001 0.00692 0.00335 -0.00456 0.00484 0.00004 -0.00315 -0.00755 -0.00519 0.00151 -0.00477 -0.00096 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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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 0.74384 1.22401 0.97476 1.00948 1.09711 0.91725 1.79631 1.79020 1.80168 0.22700 0.22772 0.22732 0.85100 0.77118 0.91047 0.76795 0.64776 0.92930 0.74384 1.22401 0.97468 1.00978 1.09402 0.92518 1.78330 1.80347 1.80151 0.22819 0.22661 0.22751 0.68386 0.93990 0.90642 0.51500 0.92679 0.93936 1.13255 0.85906 0.98732 0.84732 1.10178 1.36742 0.89692 0.18932 0.39984 0.30436 1.13253 0.85909 0.98497 0.84704 1.33039 1.12880 0.91164 0.39506 0.22387 0.31252 1.17450 0.81373 0.79744 0.30240 0.88667 0.93233 0.70716 0.08634 0.02223 0.15200 1.17437 0.81386 0.75327 0.63425 0.93057 0.84821 0.82694 -0.00463 0.00274 0.25110 1.17450 0.81384 0.79703 0.31660 0.92982 0.88447 0.71382 0.01603 0.05778 0.16809 1.17434 0.81396 0.75573 0.50733 0.92693 0.94632 0.76466 -0.06459 0.10701 0.19264 1.17432 0.81400 0.75238 0.53131 0.91399 0.94373 0.78700 0.12814 0.06345 0.20814 1.17441 0.81392 0.76027 0.60438 0.80864 0.97434 0.80725 -0.06868 -0.04403 0.25218 0.50921 0.20647 0.50857 0.19530 3.6856 -2.6128 -0.0015 4.5178 -76.4935 -72.9905 -68.3968 4.0220 0.0046 -0.0009 -3.8666 -0.3636 4.2302 4.0220 0.0046 -0.0009 -17.6340 35.7529 -0.0130 1.7250 16.3444 -0.0152 -16.7937 23.0711 -0.0018 0.0033 -1552.4297 -1024.9803 -69.0168 -36.3802 0.0000 -23.6754 0.0088 -0.0445 0.0084 -407.0582 -264.8629 -177.2621 -0.0043 -0.0181 -20.5200 0 0 0 0 0 0 0 0 0 0 0 0 174.96899999999994 AuxInfo=1/0/N:8,9,10,6,7,5,2,1,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.1/rA:12ClClO1O1C3C3C3C3C3C3HH/rB:;;;s3;s1s5;s4s5;s6;s7;s2s8s9;s8;s9;/rC:;;;;;;;;;;;; 0.000000 5.508609 0.000000 3.059612 5.955273 0.000000 5.266905 5.169791 2.829838 0.000000 2.815598 4.699921 1.255382 2.452782 0.000000 1.798482 4.060790 2.424064 3.751988 1.494123 0.000000 4.257745 4.139970 2.462766 1.263042 1.574357 2.602248 0.000000 2.764291 2.766715 3.657026 4.183995 2.507292 1.371997 2.921334 0.000000 4.721699 2.770186 3.755097 2.399605 2.612621 2.923238 1.470314 2.506489 0.000000 4.128706 1.809489 4.149641 3.616305 2.894540 2.455058 2.454397 1.462470 1.370679 0.000000 2.923352 2.838414 4.569362 5.276255 3.508341 2.152989 4.013258 1.094037 3.464835 2.208312 0.000000 5.815156 2.954042 4.648252 2.659845 3.599501 4.016714 2.202154 3.507532 1.093495 2.168357 4.372813 0.000000 1.2428792 0.7155583 0.4541133 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= 117 117 117 117 117 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 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= 2371 LenP2D= 8261. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 4.92D-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= 117 117 117 117 117 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -1299.39862433006 -1298.60516333484 0.793460995219 -1299.28131317516 -0.676149840321 -1299.63336428686 -0.352051111703 -1299.61319502683 0.020169260030 -1299.63331499198 -0.020119965149 -1299.69413985680 -0.060824864813 -1299.69463050585 -0.000490649057 -1299.69492621073 -0.000295704880 -1299.69494763695 -0.000021426212 -1299.69494875297 -0.000001116026 -1299.69508222842 -0.000133475453 -1299.69508234259 -0.000000114160 -1299.69508215633 0.000000186250 -1299.69508237310 -0.000000216762 -1299.69508239041 -0.000000017309 -1299.69508239179 -0.000000001385 -1299.69508239186 -0.000000000070 -1299.69508239190 -0.000000000039 -1299.69508239190 -0.000000000003 -1299.69508239 20 1.296335358944e+03 -4.332260592400e+03 1.106989527304e+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= 939524096 MDV= 913103453 LenX= 913103453 LenY= 913088612 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. 1.45004049e+00 -1.02795390e+00 -5.84388176e-04 1 2 3 4 5 6 7 8 9 10 11 12 17 17 8 8 6 6 6 6 6 6 1 1 -0.023770212 -0.029635246 -0.000003118 0.035214537 -0.011043565 0.000008742 -0.055882563 0.002542851 0.000020014 -0.020989409 0.058001347 -0.000012763 0.022345195 -0.017760393 0.000017230 -0.006396788 0.025505145 -0.000012665 0.044631016 -0.028214314 0.000010533 0.028656655 -0.018391384 -0.000006021 -0.016963070 0.027080601 -0.000018439 -0.013022646 -0.008390639 -0.000009093 0.002959902 -0.005362648 0.000004916 0.003217381 0.005668247 0.000000664 0.058001347 0.021430783 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1299.71009859879 -1299.71014906948 -0.000050470684 -1299.71012141511 0.000027654372 -1299.71015880090 -0.000037385797 -1299.71016168941 -0.000002888509 -1299.71016234949 -0.000000660081 -1299.71016237511 -0.000000025615 -1299.71016239372 -0.000000018610 -1299.71016239427 -0.000000000554 -1299.71016239443 -0.000000000153 -1299.71016239446 -0.000000000031 -1299.71016239447 -0.000000000008 -1299.71016239 12 1.295449202557e+03 -4.298751801003e+03 1.090794639212e+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= 939524096 MDV= 913103453 LenX= 913103453 LenY= 913088612 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.752541 -100.744549 -18.812906 -18.803708 -10.040618 -10.032837 -10.031776 -10.019455 -9.986909 -9.963399 -9.231381 -9.223194 -7.057240 -7.049349 -7.043826 -7.042561 -7.035537 -7.034163 -1.011924 -0.985668 -0.864188 -0.833976 -0.779772 -0.722195 -0.676228 -0.583983 -0.577476 -0.504489 -0.491139 -0.447687 -0.436541 -0.434075 -0.410651 -0.394526 -0.392398 -0.380227 -0.374778 -0.337438 -0.315504 -0.303896 -0.297145 -0.270718 -0.256421 -0.236230 -0.194159 -0.079736 -0.079125 -0.073251 -0.029607 0.039793 0.089021 0.096134 0.120300 0.132388 0.167736 0.198513 0.218197 0.227480 0.240650 0.273966 0.288415 0.294892 0.296692 0.311017 0.326032 0.343283 0.352250 0.364906 0.385113 0.403239 0.431743 0.448255 0.453519 0.462094 0.471760 0.489071 0.530945 0.540335 0.593210 0.615180 0.622774 0.659011 0.660117 0.692871 0.696873 0.736108 0.759178 0.783325 0.787142 0.796589 0.847115 0.869806 0.921901 0.943840 0.955749 1.028200 1.039205 1.118237 1.208617 1.313718 1.629884 1.659724 5.824165 5.839707 5.856859 5.862332 5.870804 5.879135 8.700876 8.811621 22.182790 22.450477 22.476878 22.520956 22.608120 22.676897 41.487838 41.506301 217.591686 217.721140 137.016861 137.016894 29.116412 29.116751 15.955006 15.955692 15.956649 15.955096 15.954028 15.953121 21.398283 21.398580 20.479106 20.479003 20.497344 20.498419 20.497680 20.499059 2.581742 2.752293 2.030251 2.598124 2.487733 1.993253 2.067158 1.784350 1.841123 1.393963 1.603611 2.089401 1.258184 1.933633 2.180452 2.200370 1.999776 1.571398 1.662878 2.131540 2.428435 2.438412 2.207651 2.511628 1.826489 2.406769 2.024684 1.844240 1.896048 2.786185 2.815922 2.148654 1.752393 1.664524 1.635034 1.755912 1.581425 1.742185 1.281182 1.821295 1.582657 1.992508 1.352040 1.400384 1.785501 2.291658 1.737214 1.861281 1.414390 1.526627 2.674551 2.891549 2.221487 3.103768 1.421388 2.216193 2.711568 2.463834 2.579250 2.106713 2.723690 3.108388 2.904403 3.015776 3.148347 2.755983 2.822984 2.646361 2.475545 2.552774 2.638491 2.822080 2.716857 2.789286 2.923623 3.028225 3.115824 3.258365 3.065871 3.770033 2.715559 3.037207 5.145386 5.194762 16.516790 16.514818 16.548600 16.546858 16.568066 16.512404 34.820708 34.890325 57.416432 57.402394 57.405697 57.387752 57.401684 57.385481 105.843838 105.841884 561.841694 561.982352 1.295449202557D+03 PT234.600S 2017-07-20T15:58:58.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl O O C C C C C C H H 0.085681 0.046589 -0.085896 -0.125897 0.125194 -0.230674 0.128027 -0.124336 -0.316468 -0.082680 0.284321 0.296139 0.00000 -10.03284 -10.03178 -10.01945 -9.98691 -9.96340 -9.23138 -9.22319 -7.05724 -7.04935 -7.04383 -7.04256 -7.03554 -7.03416 -1.01192 -0.98567 -0.86419 -0.83398 -0.77977 -0.72220 -0.67623 -0.58398 -0.57748 -0.50449 -0.49114 -0.44769 -0.43654 -0.43407 -0.41065 -0.39453 -0.39240 -0.38023 -0.37478 -0.33744 -0.31550 -0.30390 -0.29715 -0.27072 -0.25642 -0.23623 -0.19416 -0.07974 -0.07913 -0.07325 -0.02961 0.03979 0.08902 0.09613 0.12030 0.13239 0.16774 0.19851 0.21820 0.22748 0.24065 0.27397 0.28842 0.29489 0.29669 0.31102 0.32603 0.34328 0.35225 0.36491 0.38511 0.40324 0.43174 0.44825 0.45352 0.46209 0.47176 0.48907 0.53095 0.54034 0.59321 0.61518 0.62277 0.65901 0.66012 0.69287 0.69687 0.73611 0.75918 0.78332 0.78714 0.79659 0.84711 0.86981 0.92190 0.94384 0.95575 1.02820 1.03921 1.11824 1.20862 1.31372 1.62988 1.65972 5.82417 5.83971 5.85686 5.86233 5.87080 5.87914 8.70088 8.81162 22.18279 22.45048 22.47688 22.52096 22.60812 22.67690 41.48784 41.50630 217.59169 217.72114 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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.75254 -100.74455 -18.81291 -18.80371 -10.04062 -10.03284 -10.03178 -10.01945 -9.98691 -9.96340 -9.23138 -9.22319 -7.05724 -7.04935 -7.04383 -7.04256 -7.03554 -7.03416 -1.01192 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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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 0.74386 1.22398 0.97502 1.00987 1.09812 0.92205 1.79586 1.78925 1.80178 0.22739 0.22816 0.22758 0.84068 0.75421 0.90856 0.79305 0.67055 0.94389 0.74385 1.22399 0.97494 1.01005 1.09579 0.92798 1.78242 1.80300 1.80160 0.22867 0.22690 0.22772 0.66709 0.93078 0.90484 0.54962 0.93685 0.95095 1.13263 0.85900 0.99118 0.86334 1.07357 1.36398 0.89772 0.19759 0.40650 0.31295 1.13262 0.85902 0.98863 0.86730 1.32304 1.09976 0.91237 0.40687 0.23498 0.32323 1.17462 0.81379 0.79346 0.36816 0.87011 0.90774 0.69185 0.07459 0.00162 0.15955 1.17454 0.81387 0.75256 0.67595 0.90294 0.81604 0.80922 -0.00163 -0.02038 0.25308 1.17461 0.81388 0.79384 0.36974 0.91268 0.86159 0.70149 0.00301 0.04841 0.17687 1.17440 0.81401 0.75806 0.53386 0.91000 0.94077 0.75434 -0.03479 0.11170 0.19977 1.17436 0.81405 0.75398 0.54224 0.90789 0.93373 0.78322 0.11620 0.06123 0.21477 1.17456 0.81394 0.75923 0.64285 0.77137 0.95557 0.79002 -0.04746 -0.06609 0.25264 0.50387 0.20527 0.50287 0.20259 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl O O C C C C C C H H 0.046151 0.012942 -0.098463 -0.147815 0.144506 -0.176193 0.143885 -0.162117 -0.301670 -0.046638 0.290864 0.294547 0.00000 1.49644705e+00 -9.77702189e-01 -5.15301266e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8036 -2.4851 -0.0013 4.5434 -77.3010 -73.4906 -69.1089 3.7863 0.0027 -0.0015 -4.0009 -0.1904 4.1913 3.7863 0.0027 -0.0015 -17.5303 36.9114 -0.0065 3.3191 17.4931 -0.0071 -16.8701 24.0437 -0.0045 0.0020 -1631.5983 -1085.9606 -70.3808 -39.8202 0.0080 -25.1460 0.0008 -0.0121 0.0119 -427.2809 -278.5559 -187.7797 0.0021 -0.0026 -21.3095 0 -1299.7101624 3.611E-9 4.437E-4 -2.9745496,-0.1415603,3.1161098,2.8150483,0.0020406,-0.0011467 C01 [X(C6H2Cl2O2)] 1.4964471 -0.9777022 -0.0005153 @ -0.000123528 -0.000275897 -0.000001061 0.000096476 0.000101093 0.000003067 0.001305241 0.000055686 -0.000023439 0.000298989 -0.000935643 -0.000037181 -0.001008712 -0.000370867 0.000031904 0.000389922 0.000981364 -0.000021040 -0.000776443 0.000704292 0.000085093 -0.000089804 -0.000161967 0.000004177 0.000611911 0.000038641 -0.000038066 -0.000668244 -0.000017811 -0.000004159 -0.000076755 0.000099684 0.000000125 0.000040947 -0.000218575 0.000000580 174.96899999999994 AuxInfo=1/0/N:8,9,10,6,7,5,2,1,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.1/rA:12ClClO1O1C3C3C3C3C3C3HH/rB:;;;s3;s1s5;s4s5;s6;s7;s2s8s9;s8;s9;/rC:;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2103 CBGUSER 000146693 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 C1[X(C6H2Cl2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 174.96899999999994 0 1 AuxInfo=1/0/N:8,9,10,6,7,5,2,1,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.1/rA:12ClClO1O1C3C3C3C3C3C3HH/rB:;;;s3;s1s5;s4s5;s6;s7;s2s8s9;s8;s9;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32152.inp" -scrdir="/scratch/" chk=000146693-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000146693 1 2 3 4 5 6 7 8 9 10 11 12 35 35 16 16 12 12 12 12 12 12 1 1 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 3 0 0 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| 0.001261 0.000436 0.004303 0.001435 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -5.494209e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 612.7978132637 120 272 120 44 44 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 174.96899999999994 AuxInfo=1/0/N:8,9,10,6,7,5,2,1,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.1/rA:12ClClO1O1C3C3C3C3C3C3HH/rB:;;;s3;s1s5;s4s5;s6;s7;s2s8s9;s8;s9;/rC:;;;;;;;;;;;; 0.000000 5.508608 0.000000 3.059612 5.955273 0.000000 5.266904 5.169791 2.829838 0.000000 2.815597 4.699921 1.255382 2.452782 0.000000 1.798482 4.060790 2.424065 3.751988 1.494123 0.000000 4.257744 4.139969 2.462766 1.263042 1.574357 2.602247 0.000000 2.764291 2.766714 3.657027 4.183995 2.507293 1.371997 2.921334 0.000000 4.721698 2.770186 3.755097 2.399606 2.612621 2.923237 1.470314 2.506489 0.000000 4.128706 1.809489 4.149642 3.616305 2.894540 2.455058 2.454397 1.462470 1.370679 0.000000 2.923352 2.838413 4.569363 5.276255 3.508341 2.152988 4.013257 1.094036 3.464834 2.208311 0.000000 5.815156 2.954042 4.648252 2.659845 3.599502 4.016714 2.202154 3.507532 1.093496 2.168357 4.372813 0.000000 C6H2Cl2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 174.96899999999994 AuxInfo=1/0/N:8,9,10,6,7,5,2,1,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.1/rA:12ClClO1O1C3C3C3C3C3C3HH/rB:;;;s3;s1s5;s4s5;s6;s7;s2s8s9;s8;s9;/rC:;;;;;;;;;;;; 1.2428793 0.7155584 0.4541134 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= 2371 LenP2D= 8261. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 4.92D-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= 117 117 117 117 117 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -1299.42000822823 -1298.36693974671 1.053068481518 -1299.19327800055 -0.826338253837 -1299.67938488427 -0.486106883723 -1299.68292665149 -0.003541767222 -1299.70563419485 -0.022707543354 -1299.70833456265 -0.002700367805 -1299.70973030527 -0.001395742617 -1299.71005248897 -0.000322183697 -1299.71006850207 -0.000016013109 -1299.71007158658 -0.000003084505 -1299.71019210514 -0.000120518561 -1299.71019204404 0.000000061099 -1299.71019167856 0.000000365482 -1299.71019220812 -0.000000529559 -1299.71019223715 -0.000000029029 -1299.71019223913 -0.000000001986 -1299.71019223950 -0.000000000368 -1299.71019223953 -0.000000000032 -1299.71019223955 -0.000000000011 -1299.71019224 20 1.295449295732e+03 -4.298752149084e+03 1.090794847849e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=27365390. IVT= 63646 IEndB= 63646 NGot= 2818572288 MDV= 2792151213 LenX= 2792151213 LenY= 2792136372 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= 2818572044 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=27341893. 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= 8.57D-15 2.56D-09 XBig12= 5.59D+02 1.60D+01. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 8.57D-15 2.56D-09 XBig12= 2.11D+02 3.40D+00. 36 vectors produced by pass 2 Test12= 8.57D-15 2.56D-09 XBig12= 1.17D+00 2.33D-01. 36 vectors produced by pass 3 Test12= 8.57D-15 2.56D-09 XBig12= 2.20D-03 8.46D-03. 36 vectors produced by pass 4 Test12= 8.57D-15 2.56D-09 XBig12= 1.02D-06 1.55D-04. 13 vectors produced by pass 5 Test12= 8.57D-15 2.56D-09 XBig12= 1.57D-10 1.48D-06. 2 vectors produced by pass 6 Test12= 8.57D-15 2.56D-09 XBig12= 4.74D-14 4.58D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 195 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 134.438 2.813 112.681 -0.001 -0.001 32.395 318.630 15.703 297.886 -0.018 -0.012 45.941 (Enter /mnt/data/applications/G09/g09/l716.exe) PT207.700S 2017-07-20T16:01:07.000+02:00 -100.75252 -100.74456 -18.81291 -18.80370 -10.04062 -10.03284 -10.03177 -10.01945 -9.98691 -9.96340 -9.23136 -9.22320 -7.05722 -7.04936 -7.04381 -7.04254 -7.03555 -7.03417 -1.01192 -0.98567 -0.86419 -0.83398 -0.77977 -0.72219 -0.67623 -0.58398 -0.57748 -0.50449 -0.49114 -0.44768 -0.43654 -0.43407 -0.41065 -0.39452 -0.39240 -0.38022 -0.37478 -0.33744 -0.31550 -0.30391 -0.29714 -0.27072 -0.25642 -0.23623 -0.19416 -0.07973 -0.07913 -0.07325 -0.02961 0.03979 0.08902 0.09613 0.12030 0.13239 0.16773 0.19851 0.21818 0.22747 0.24064 0.27396 0.28841 0.29489 0.29669 0.31103 0.32603 0.34325 0.35224 0.36490 0.38511 0.40324 0.43172 0.44826 0.45351 0.46210 0.47176 0.48906 0.53095 0.54037 0.59318 0.61520 0.62277 0.65899 0.66015 0.69288 0.69687 0.73611 0.75920 0.78335 0.78714 0.79651 0.84710 0.86985 0.92190 0.94383 0.95575 1.02819 1.03923 1.11823 1.20861 1.31372 1.62988 1.65971 5.82422 5.83974 5.85688 5.86233 5.87081 5.87911 8.70090 8.81164 22.18279 22.45048 22.47688 22.52096 22.60812 22.67690 41.48784 41.50630 217.59170 217.72115 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl O O C C C C C C H H 0.046144 0.013006 -0.098467 -0.147804 0.144534 -0.176216 0.143813 -0.162165 -0.301592 -0.046673 0.290883 0.294538 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl Cl O O C C C C C C 0.046144 0.013006 -0.098467 -0.147804 0.144534 -0.176216 0.143813 0.128718 -0.007054 -0.046673 0.00000 -1.25519206e+00 -1.27291102e+00 5.15132040e-04 1.34437517e+02 2.81265917e+00 1.12681221e+02 -1.42048709e-03 -5.52437893e-04 3.23948441e+01 0.0013 0.0018 0.0031 6.5962 9.9123 10.3506 59.7117 133.1263 166.9661 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 59.6811 133.1237 166.9660 176.5848 245.7463 307.7618 331.4687 336.9431 379.4858 473.6233 521.1184 543.3482 594.4406 699.5717 757.9417 788.9898 869.2186 883.9640 900.5147 1037.3472 1089.3010 1198.8546 1272.1033 1322.4556 1537.5714 1568.2712 1588.9744 1596.3549 3172.5808 3180.0537 16.2280 10.7238 4.7535 21.7871 16.1234 6.1822 16.9467 14.5676 13.6951 10.0698 6.0986 4.6594 5.7907 8.8543 9.4005 2.9155 1.7324 1.5338 9.1680 2.5289 4.1271 3.9591 1.5030 2.2534 10.4194 11.5771 11.4712 7.4651 1.0931 1.0943 0.0341 0.1120 0.0781 0.4003 0.5737 0.3450 1.0970 0.9744 1.1620 1.3309 0.9758 0.8105 1.2056 2.5531 3.1818 1.0693 0.7712 0.7062 4.3803 1.6034 2.8853 3.3526 1.4330 2.3219 14.5132 16.7761 17.0644 11.2085 6.4826 6.5204 0.2769 4.3597 0.8793 0.8292 1.4916 0.1199 2.3748 7.2870 8.7261 6.8198 4.8780 9.2289 4.0692 39.0397 79.7109 19.1081 38.4935 0.0426 39.7651 24.3528 16.7450 72.2345 4.7385 95.1448 232.8717 50.0598 72.5121 59.0812 2.3348 2.9028 17 17 8 8 6 6 6 6 6 6 1 1 0.00 0.00 0.21 0.00 0.00 -0.13 0.00 0.00 -0.75 0.00 0.00 0.50 0.00 0.00 -0.22 0.00 0.00 0.05 0.00 0.00 0.14 0.00 0.00 0.09 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.19 0.00 0.00 0.07 0.00 0.00 0.12 0.00 0.00 0.25 0.00 0.00 0.11 0.00 0.00 0.30 0.00 0.00 -0.08 0.00 0.00 -0.21 0.00 0.00 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