Gaussian 09 GINC-KIMIK2124 CBGUSER 000092494 EM64L-G09RevD.01 19-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 186.97969999999992 0 1 AuxInfo=1/0/N:11,9,10,8,6,7,5,1,2,4,3/E:(2,3)(5,6)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:17ClClOOC3C3C3C3C3C3CHHHHHH/rB:;;;s3;s1s5;s2s5;s4;s6s8;s7s8;s3;s9;s10;s11;s11;s11;s4;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28366.inp" -scrdir="/scratch/" chk=000092494.chk nprocshared=8 mem=31GB #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 000092494 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 35 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 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 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 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 R13 R14 R15 R16 R17 1 2 3 3 4 4 5 5 6 7 8 8 9 10 11 11 11 6 7 5 11 8 17 6 7 9 10 9 10 12 13 14 15 16 1.7257 1.7255 1.3654 1.4248 1.3613 0.9727 1.395 1.395 1.395 1.3949 1.395 1.395 1.0876 1.0876 1.0942 1.0943 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A22 A23 A24 A25 A26 5 8 3 3 6 1 1 5 2 2 5 4 4 9 6 6 8 7 7 8 3 3 3 14 14 15 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 11 17 6 7 7 5 9 9 5 10 10 9 10 10 8 12 12 8 13 13 14 15 16 15 16 16 116.9155 108.9352 120.0104 119.9995 119.9901 121.0979 118.8879 120.0142 121.1092 118.8867 120.004 120.0182 119.9727 120.0091 119.9851 120.1704 119.8445 119.9976 120.5483 119.4541 110.9841 110.9892 108.1599 109.7082 108.4593 108.4565 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|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 D25 D26 D27 D28 D29 D30 D31 11 11 5 5 5 17 17 3 3 7 7 3 3 6 6 1 1 5 5 2 2 5 5 4 4 10 10 4 4 9 9 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 5 5 11 11 11 8 8 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 6 7 14 15 16 9 10 1 9 1 9 2 10 2 10 8 12 8 12 8 13 8 13 6 12 6 12 7 13 7 13 90.0028 -90.0727 61.1375 -61.1386 179.9997 0.0529 179.9674 0.0288 179.9449 -179.8957 0.0204 0.0231 -179.9166 179.9475 0.0079 179.8797 -0.0887 -0.0382 179.9933 -179.9593 0.0562 -0.0183 179.9972 179.9422 -0.0892 0.0278 179.9963 -179.914 0.0707 0.0005 179.9851 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|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 84 102 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 17 17 17 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= 3741 NPrTT= 18392 LenC2= 3430 LenP2D= 11616. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 3.39D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01361 0.02011 0.02139 0.02155 0.02155 0.02156 0.02156 0.02157 0.02161 0.02200 0.02212 0.02240 0.10277 0.10762 0.12058 0.15986 0.16000 0.16035 0.16051 0.17218 0.19200 0.23333 0.23545 0.24437 0.24932 0.25001 0.25144 0.25600 0.29037 0.32958 0.33308 0.34327 0.34455 0.35093 0.35147 0.36824 0.42443 0.42838 0.46340 0.46355 0.46518 0.49387 0.52032 0.52953 0.54405 RFO step: Lambda=-1.45938422D-06. 1 2 3 0.00223394 0.00000311 0.00000000 0.00000230 0.00000034 0.00000034 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 3.43218 3.43053 2.64411 2.79966 2.64982 1.86930 2.67741 2.68504 2.65927 2.65159 2.67451 2.67162 2.06962 2.06369 2.08980 2.08999 2.07819 2.00924 1.94354 2.12388 2.12597 2.03070 2.07037 2.06955 2.14324 2.06665 2.07203 2.14448 2.14387 2.02981 2.10950 2.06871 2.09459 2.11988 2.06969 2.12402 2.08947 1.93037 1.92988 1.83536 1.92581 1.92023 1.92038 1.62642 -1.59605 1.06654 -1.07203 3.13889 0.00625 -3.13423 -0.07947 3.05424 3.13880 -0.01067 0.07853 -3.05492 -3.13984 0.00989 3.13922 -0.00011 0.00550 -3.13383 -3.13738 0.00085 -0.00395 3.13428 -3.13940 -0.00010 0.00104 3.14033 3.13873 0.00043 -0.00178 -3.14008 -0.00023 -0.00024 -0.00046 0.00043 -0.00028 -0.00007 0.00002 0.00011 0.00008 0.00003 0.00005 0.00001 0.00003 0.00002 -0.00006 -0.00005 0.00002 0.00000 0.00007 -0.00001 0.00005 -0.00004 0.00007 -0.00006 -0.00001 0.00004 -0.00005 0.00000 -0.00004 0.00013 -0.00009 0.00007 -0.00004 -0.00003 0.00007 -0.00003 -0.00003 -0.00009 -0.00012 0.00001 0.00012 0.00003 0.00004 0.00004 0.00006 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00004 0.00000 0.00001 -0.00003 -0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00016 -0.00102 0.00093 -0.00046 -0.00033 -0.00029 0.00001 0.00005 -0.00020 -0.00005 -0.00008 -0.00014 -0.00002 -0.00030 -0.00029 -0.00020 -0.00057 -0.00064 0.00013 0.00017 -0.00025 0.00039 -0.00052 0.00012 0.00020 -0.00045 0.00025 -0.00020 0.00034 -0.00014 0.00005 -0.00007 0.00001 -0.00003 0.00021 -0.00018 -0.00038 -0.00050 -0.00068 0.00107 0.00019 0.00021 0.00076 0.00148 0.00016 -0.00060 -0.00020 0.00013 0.00071 0.00155 0.00105 0.00085 0.00035 -0.00170 -0.00113 -0.00099 -0.00043 -0.00060 -0.00046 -0.00009 0.00004 0.00082 0.00046 0.00025 -0.00010 0.00052 0.00038 -0.00009 -0.00023 -0.00055 -0.00021 0.00002 0.00036 -0.00068 -0.00061 -0.00040 0.00086 -0.00029 0.00009 0.00019 0.00024 0.00012 0.00014 0.00010 0.00010 0.00018 0.00005 -0.00005 -0.00003 0.00021 0.00028 0.00104 -0.00008 0.00026 -0.00012 -0.00002 0.00003 0.00000 -0.00001 0.00008 -0.00007 -0.00006 0.00042 -0.00037 0.00026 -0.00016 -0.00010 0.00030 -0.00026 -0.00004 -0.00060 -0.00075 0.00062 0.00027 0.00021 0.00026 0.00183 0.00270 -0.00076 -0.00018 -0.00045 0.00093 -0.00029 -0.00024 0.00106 -0.00108 0.00022 -0.00037 -0.00107 0.00045 -0.00025 0.00130 0.00050 -0.00001 -0.00081 -0.00065 -0.00021 0.00006 0.00049 -0.00148 -0.00067 -0.00020 0.00061 0.00137 0.00095 0.00017 -0.00025 -0.00070 -0.00077 -0.00141 0.00179 -0.00075 -0.00024 -0.00010 0.00026 0.00017 -0.00005 0.00005 0.00002 0.00004 0.00004 -0.00035 -0.00033 0.00000 -0.00029 0.00039 0.00005 0.00043 -0.00037 0.00038 -0.00049 0.00012 0.00019 -0.00036 0.00018 -0.00026 0.00077 -0.00051 0.00031 -0.00023 -0.00008 0.00027 -0.00005 -0.00022 -0.00097 -0.00125 -0.00006 0.00134 0.00041 0.00047 0.00258 0.00418 -0.00060 -0.00077 -0.00066 0.00106 0.00042 0.00131 0.00211 -0.00023 0.00057 -0.00207 -0.00220 -0.00054 -0.00068 0.00070 0.00004 -0.00010 -0.00077 0.00017 0.00025 0.00031 0.00039 -0.00096 -0.00029 -0.00029 0.00038 0.00082 0.00074 0.00019 0.00011 3.43148 3.42976 2.64269 2.80145 2.64906 1.86906 2.67730 2.68530 2.65944 2.65154 2.67456 2.67165 2.06966 2.06373 2.08944 2.08966 2.07819 2.00895 1.94393 2.12393 2.12640 2.03032 2.07074 2.06906 2.14336 2.06683 2.07166 2.14466 2.14361 2.03058 2.10900 2.06903 2.09436 2.11979 2.06996 2.12397 2.08925 1.92940 1.92863 1.83530 1.92715 1.92064 1.92085 1.62900 -1.59187 1.06594 -1.07280 3.13823 0.00732 -3.13381 -0.07816 3.05635 3.13857 -0.01010 0.07646 -3.05713 -3.14038 0.00921 3.13992 -0.00008 0.00540 -3.13460 -3.13721 0.00110 -0.00364 3.13467 -3.14036 -0.00039 0.00074 3.14072 3.13955 0.00117 -0.00158 -3.13996 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000458 0.000100 0.005937 0.002233 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.730099e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 3 3 4 4 5 5 6 7 8 8 9 10 11 11 11 6 7 5 11 8 17 6 7 9 10 9 10 12 13 14 15 16 1.8162 1.8154 1.3992 1.4815 1.4022 0.9892 1.4168 1.4209 1.4072 1.4032 1.4153 1.4138 1.0952 1.0921 1.1059 1.106 1.0997 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = 0.0004|-DE/DX = -0.0003|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 5 8 3 3 6 1 1 5 2 2 5 4 4 9 6 6 8 7 7 8 3 3 3 14 14 15 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 11 17 6 7 7 5 9 9 5 10 10 9 10 10 8 12 12 8 13 13 14 15 16 15 16 16 115.121 111.3566 121.6896 121.8089 116.3503 118.6234 118.5765 122.7986 118.4102 118.7184 122.8698 122.8347 116.2995 120.8657 118.5286 120.0112 121.46 118.5842 121.6975 119.718 110.6021 110.5741 105.1584 110.3408 110.0213 110.0296 -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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 11 11 5 5 5 17 17 3 3 7 7 3 3 6 6 1 1 5 5 2 2 5 5 4 4 10 10 4 4 9 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 5 5 11 11 11 8 8 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 6 7 14 15 16 9 10 1 9 1 9 2 10 2 10 8 12 8 12 8 13 8 13 6 12 6 12 7 13 7 93.1867 -91.4467 61.1084 -61.4226 179.8452 0.3584 -179.578 -4.5534 174.995 179.8402 -0.6114 4.4995 -175.0341 -179.8998 0.5666 179.8639 -0.0066 0.3152 -179.5552 -179.7587 0.0487 -0.2265 179.5809 -179.8742 -0.0057 0.0594 179.9279 179.836 0.0247 -0.1018 -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 = 0.0|-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 0 0 0 0 0 186.97969999999992 AuxInfo=1/0/N:11,9,10,8,6,7,5,1,2,4,3/E:(2,3)(5,6)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:17ClClOOC3C3C3C3C3C3CHHHHHH/rB:;;;s3;s1s5;s2s5;s4;s6s8;s7s8;s3;s9;s10;s11;s11;s11;s4;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.437800 0.000000 2.983942 2.983817 0.000000 5.077200 5.076388 5.516631 0.000000 2.722344 2.722270 1.365409 4.151223 0.000000 1.725740 4.014428 2.390772 3.658940 1.395020 0.000000 4.014536 1.725517 2.390617 3.658667 1.394992 2.416100 0.000000 3.994343 3.994220 4.155342 1.361289 2.789934 2.415959 2.416107 0.000000 2.692592 4.515401 3.663048 2.387258 2.416367 1.394961 2.790085 1.394958 0.000000 4.515366 2.692324 3.662798 2.386763 2.416162 2.789824 1.394895 1.395018 2.416300 0.000000 3.538650 3.539233 1.424819 6.291851 2.378188 3.226054 3.226470 4.966404 4.462281 4.462620 0.000000 2.833352 5.602997 4.544559 2.627796 3.403142 2.157292 3.877724 2.153822 1.087642 3.400896 5.277493 0.000000 5.602812 2.839888 4.548024 2.620200 3.405430 3.877361 2.161174 2.149644 3.398160 1.087573 5.282003 4.293306 0.000000 4.365483 3.055003 2.084240 6.245697 2.693190 3.714911 3.079204 4.980172 4.751277 4.272734 1.094220 5.648936 4.927079 0.000000 3.053999 4.366279 2.084337 6.246017 2.693296 3.078604 3.715636 4.980305 4.272202 4.751976 1.094265 4.921600 5.652743 1.789500 0.000000 4.164884 4.165260 2.048710 7.326552 3.282435 4.127257 4.127456 5.984440 5.436339 5.436489 1.093556 6.218943 6.223688 1.775089 1.775094 0.000000 4.942754 5.867470 5.904714 0.972707 4.560902 3.780662 4.328596 1.912754 2.392167 3.188392 6.665282 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0.00365 0.00210 0.01205 0.00250 0.02208 0.00246 -0.09957 -0.04139 -0.01572 0.05930 0.01485 -0.02253 0.01661 -0.06629 0.00024 -0.01193 -0.00791 -0.02073 -0.00854 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74382 1.22404 0.97449 1.00973 1.09076 0.92054 1.79944 1.78686 1.80232 0.22699 0.22810 0.22746 0.88797 0.72733 0.91686 0.85095 0.60269 0.95345 0.74382 1.22404 0.97448 1.00977 1.09131 0.92009 1.79948 1.78682 1.80229 0.22697 0.22809 0.22746 0.88861 0.72704 0.91644 0.84930 0.60017 0.95269 1.13217 0.85958 0.93214 0.88738 0.98898 1.38321 1.11404 0.16103 0.46880 0.32938 1.13224 0.85948 0.94780 0.88268 1.04432 1.12591 1.31416 0.27149 0.31158 0.51753 1.17426 0.81394 0.76377 0.21034 0.79155 0.93146 0.87405 -0.00655 -0.32904 0.16846 1.17433 0.81390 0.74528 0.65936 0.92655 0.83306 0.85201 0.08652 -0.05718 0.25924 1.17433 0.81392 0.74541 0.65945 0.93049 0.83281 0.84867 0.08184 -0.06470 0.26629 1.17437 0.81406 0.77825 0.25517 0.78219 0.97131 0.81875 -0.00605 -0.16346 0.18509 1.17424 0.81410 0.74185 0.51899 0.90825 0.92456 0.83767 0.13437 0.13212 0.26278 1.17426 0.81410 0.74581 0.51785 0.90659 0.93830 0.81634 0.08344 0.17491 0.23055 1.17430 0.81433 0.74816 0.67007 0.89754 0.97887 0.78650 0.16539 0.18984 0.10855 0.51408 0.23963 0.50962 0.20988 0.51799 0.25766 0.51811 0.25890 0.51633 0.24285 0.49237 0.14789 -1.2447 1.5741 1.8825 2.7515 -70.3000 -76.3275 -78.9721 -6.8177 4.5721 0.5632 4.8999 -1.1276 -3.7723 -6.8177 4.5721 0.5632 -34.7934 -1.6671 2.7140 -29.4000 25.9908 15.0329 -11.3597 -0.4478 2.6613 -2.1681 -1293.6002 -1383.5202 -138.0645 -97.1810 20.7595 1.2396 0.0689 -4.3176 -0.2213 -430.0813 -264.9736 -262.5995 7.9888 -4.3894 0.8001 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.97969999999992 AuxInfo=1/0/N:11,9,10,8,6,7,5,1,2,4,3/E:(2,3)(5,6)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:17ClClOOC3C3C3C3C3C3CHHHHHH/rB:;;;s3;s1s5;s2s5;s4;s6s8;s7s8;s3;s9;s10;s11;s11;s11;s4;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.566891 0.000000 3.050721 3.051369 0.000000 5.252576 5.163657 5.648022 0.000000 2.787749 2.787258 1.399202 4.251836 0.000000 1.816231 4.087055 2.459259 3.733555 1.416823 0.000000 4.090796 1.815358 2.464223 3.677048 1.420862 2.411080 0.000000 4.095181 4.091723 4.247910 1.402223 2.851134 2.426055 2.421948 0.000000 2.779221 4.626589 3.756964 2.474147 2.479456 1.407227 2.811244 1.415292 0.000000 4.628972 2.777106 3.757762 2.391991 2.480283 2.812772 1.403164 1.413762 2.460649 0.000000 3.625970 3.596012 1.481516 6.482257 2.431606 3.334505 3.324332 5.111387 4.607774 4.597292 0.000000 2.896859 5.721679 4.629882 2.758002 3.462443 2.172889 3.906329 2.195546 1.095194 3.459579 5.419243 0.000000 5.720931 2.925354 4.645685 2.594825 3.472361 3.904772 2.184432 2.173025 3.445090 1.092057 5.419670 4.357731 0.000000 4.459020 3.079222 2.137954 6.430111 2.735646 3.810431 3.168258 5.126908 4.897578 4.402979 1.105873 5.798030 5.062951 0.000000 3.128019 4.426724 2.137680 6.457727 2.737571 3.188240 3.799690 5.131621 4.422271 4.887804 1.105973 5.071013 5.792554 1.815603 0.000000 4.233018 4.207969 2.063095 7.495203 3.317416 4.219620 4.212787 6.107477 5.560371 5.551869 1.099729 6.339116 6.344236 1.806962 1.807135 0.000000 5.200569 6.010736 6.114431 0.989191 4.734494 3.936454 4.405575 1.988715 2.544010 3.239888 6.939801 2.407638 3.568899 6.995597 6.784898 7.949468 0.000000 0.8371669 0.7850966 0.4176212 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= 135 135 135 135 135 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 3741 NPrTT= 18392 LenC2= 3415 LenP2D= 11493. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 4.33D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 17 MxSgA2= 17. 1 Closed 1 0 1 -1339.96767703993 -1340.01239713328 -0.044720093350 -1340.14979690892 -0.137399775639 -1340.14527753177 0.004519377148 -1340.16339581557 -0.018118283800 -1340.16612663293 -0.002730817364 -1340.16616611735 -0.000039484414 -1340.16617198591 -0.000005868560 -1340.16617993147 -0.000007945564 -1340.16617962934 0.000000302132 -1340.16618004010 -0.000000410757 -1340.16618032273 -0.000000282631 -1340.16618033182 -0.000000009094 -1340.16618033208 -0.000000000263 -1340.16618033212 -0.000000000034 -1340.16618033210 0.000000000019 -1340.16618033 16 1.336531678523e+03 -4.730342897913e+03 1.272753084590e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418824. IVT= 77648 IEndB= 77648 NGot= 4160749568 MDV= 4114673485 LenX= 4114673485 LenY= 4114654000 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.89689537e-01 6.19281927e-01 7.40637720e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 17 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 0.020971101 0.032932612 -0.002216225 0.020487801 -0.032173794 -0.002181622 0.018378410 0.000295396 -0.030799951 -0.024079869 -0.016266845 0.002687164 0.009536006 0.001033225 0.004069577 -0.025635872 -0.018475940 0.002406325 -0.028237932 0.019156005 0.002685608 0.018232458 0.001595696 -0.001706143 0.000898743 0.011884399 -0.000925185 -0.008818302 -0.015350063 0.000177543 0.012664320 -0.000047371 0.016319939 -0.001777482 0.006645432 -0.000023175 -0.002510680 -0.003234701 0.000083643 -0.001452880 -0.006900253 0.006219250 -0.001431880 0.006910115 0.006228816 0.003711063 -0.000010327 -0.004152806 -0.010935005 0.012006413 0.001127241 0.032932612 0.013408792 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1340.18078424471 -1340.18080565181 -0.000021407101 -1340.18080501939 0.000000632419 -1340.18080627470 -0.000001255306 -1340.18080630464 -0.000000029938 -1340.18080631466 -0.000000010023 -1340.18080631576 -0.000000001101 -1340.18080631578 -0.000000000023 -1340.18080631578 0.000000000002 -1340.18080631577 0.000000000011 -1340.18080632 10 1.335654506778e+03 -4.693038331245e+03 1.254749896522e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418824. IVT= 77648 IEndB= 77648 NGot= 4160749568 MDV= 4114673485 LenX= 4114673485 LenY= 4114654000 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= 9591 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 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 V V V V -100.716970 -100.714346 -18.814575 -18.790233 -9.997181 -9.986431 -9.986097 -9.984591 -9.948679 -9.938195 -9.931494 -9.195794 -9.193174 -7.021862 -7.019250 -7.007840 -7.007171 -7.005245 -7.004519 -0.993573 -0.969940 -0.828916 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22.519116 22.538029 22.624337 22.649114 22.749265 41.493840 41.549322 217.640631 217.765002 137.016910 137.016913 29.116834 29.117293 15.957495 15.956118 15.955405 15.955763 15.958668 15.954006 15.953809 21.398366 21.398350 20.478961 20.478932 20.497720 20.498268 20.497681 20.498305 2.579817 2.500353 1.964823 2.549800 2.515506 1.954430 2.078641 1.739818 1.833096 1.838809 1.714453 1.580328 1.623877 1.678532 1.280384 1.882393 1.564735 1.362583 1.332165 1.851142 1.634083 2.225447 1.767631 2.079064 2.399098 2.431349 2.194683 2.086596 2.009069 1.868751 1.580974 2.255584 2.371889 2.554482 1.702782 1.971998 1.949052 1.715232 1.389952 1.459998 2.203137 2.034119 1.326030 1.118278 1.084584 1.442058 1.599270 1.286964 1.379079 1.206302 1.506633 2.508085 1.403621 1.742907 1.694274 1.921683 2.021478 2.474273 1.581422 2.048265 1.609224 2.357295 2.136312 1.966749 1.979652 2.197460 2.607451 1.803130 3.427828 1.983375 2.559760 2.957356 2.978975 2.847795 2.837354 3.190146 2.919980 2.873851 2.900595 2.598417 2.688553 3.010194 3.011767 2.898995 2.641233 2.839015 2.908532 2.942802 3.039738 3.059522 2.888696 2.918757 2.682765 2.957201 3.473322 2.684373 3.053127 3.026411 5.174678 5.323157 16.516688 16.516369 16.575932 16.563107 16.520823 16.521748 34.830910 34.894646 57.407452 57.402475 57.394374 57.407308 57.395443 57.397380 57.383962 105.846219 105.841264 561.858581 561.995170 1.335654506778D+03 PT416.100S 2017-06-19T23:34:47.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl O O C C C C C C C H H H H H H 0.026201 0.031130 -0.256712 -0.407183 0.607774 -0.293081 -0.288509 0.390325 -0.448925 -0.402144 -0.533555 0.246289 0.280494 0.224346 0.222986 0.240819 0.359745 0.00000 -9.98643 -9.98610 -9.98459 -9.94868 -9.93819 -9.93149 -9.19579 -9.19317 -7.02186 -7.01925 -7.00784 -7.00717 -7.00525 -7.00452 -0.99357 -0.96994 -0.82892 -0.80206 -0.76151 -0.69709 -0.68680 -0.63550 -0.58096 -0.56371 -0.51011 -0.48276 -0.46613 -0.42149 -0.41692 -0.40663 -0.40449 -0.39506 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0.07283 0.05519 0.02621 -0.00455 0.04176 -0.03035 -0.00398 -0.02471 0.10611 -0.00369 0.03350 0.02202 -0.01792 0.04057 0.08399 0.00611 0.13150 0.05364 -0.00972 0.12799 -0.02755 0.04678 0.19899 0.03276 -0.15007 0.19520 -0.01766 -0.10925 0.06904 0.36303 0.03803 -0.27498 -0.45750 0.36355 0.09043 0.15743 0.37438 -0.48170 0.24435 -0.20954 -0.61510 -0.45611 0.10365 -0.33546 0.11502 0.01186 0.05049 0.08641 -0.01339 -0.51534 0.38734 0.00036 0.00017 0.00245 -0.00586 0.00619 -0.00551 0.00782 -0.00359 -0.00255 -0.00222 -0.00112 0.00131 -0.00439 0.01088 0.00069 -0.03009 0.00914 0.00156 -0.00085 0.00004 0.00002 0.00042 0.00011 -0.00095 0.00092 -0.00026 0.00042 0.00013 -0.00063 0.00098 0.00118 0.00057 -0.00011 0.00012 -0.00004 -0.00004 -0.00004 -0.00014 0.01032 -0.00370 -0.00871 -0.00129 0.01012 0.01858 0.01370 0.02688 -0.06691 0.03577 0.08442 -0.03055 -0.03950 0.03080 -0.00221 -0.03495 -0.04933 0.03197 -0.00896 0.01270 0.01444 0.10105 0.00681 -0.00834 -0.00111 -0.02537 -0.00328 -0.00306 -0.00158 0.00325 0.00006 0.01797 0.01829 0.49520 1.10413 -0.40257 0.18452 -0.45910 -0.19238 -0.11958 0.78972 -0.02785 -0.10831 0.28707 0.11651 -0.34733 0.70314 -0.03247 0.00454 0.23786 0.04109 0.17089 0.01200 0.25236 -0.12891 -0.15806 -0.18390 -0.08228 -0.13895 0.36257 0.02214 -0.22018 0.16365 0.33675 -0.15095 0.32710 0.25828 -0.02221 0.06272 0.09944 -0.10091 -0.23210 -0.07335 0.08574 -0.30616 0.03535 0.24089 -0.67831 -0.54822 -0.20998 0.73184 1.25900 -0.72533 -0.71190 -0.41881 -0.08707 -0.09355 -0.02209 0.12213 0.90730 -0.28261 0.11146 -0.32321 0.22013 -0.05054 0.19335 -0.38022 0.20456 0.25679 -0.25771 0.00253 0.00006 0.01424 0.00053 0.02056 0.00852 -0.08634 -0.03398 -0.01479 0.05294 0.01653 -0.01928 0.01582 -0.05889 -0.00286 -0.00717 -0.00588 -0.01786 -0.00706 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74384 1.22401 0.97473 1.01016 1.09114 0.92631 1.79850 1.78635 1.80245 0.22743 0.22858 0.22776 0.87143 0.71495 0.91487 0.86628 0.64258 0.97162 0.74384 1.22401 0.97472 1.01021 1.09132 0.92637 1.79866 1.78623 1.80242 0.22740 0.22858 0.22776 0.87368 0.71352 0.91451 0.86681 0.63810 0.97101 1.13233 0.85940 0.94342 0.90867 0.95912 1.38051 1.08860 0.17753 0.46545 0.34545 1.13231 0.85944 0.94933 0.89913 1.01049 1.12791 1.31599 0.26959 0.33611 0.52710 1.17433 0.81400 0.76037 0.27500 0.78970 0.91189 0.85905 -0.00274 -0.26147 0.18043 1.17448 0.81391 0.74496 0.68731 0.90558 0.79459 0.83943 0.02964 -0.05879 0.25913 1.17448 0.81392 0.74456 0.69152 0.91172 0.79209 0.83615 0.03231 -0.06167 0.26468 1.17446 0.81408 0.77613 0.31018 0.76092 0.95637 0.81229 -0.01082 -0.13549 0.19743 1.17428 0.81415 0.74242 0.52637 0.89637 0.92328 0.83033 0.11557 0.13281 0.26130 1.17430 0.81412 0.74813 0.53117 0.90072 0.93410 0.80860 0.08582 0.16474 0.23050 1.17439 0.81431 0.74896 0.68935 0.87222 0.97182 0.77754 0.16019 0.19273 0.11295 0.50817 0.23769 0.50545 0.21006 0.51173 0.25869 0.51194 0.26000 0.51307 0.24543 0.48287 0.15525 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl O O C C C C C C C H H H H H H -0.023009 -0.019130 -0.260489 -0.427377 0.499431 -0.190253 -0.199753 0.344448 -0.416873 -0.392188 -0.514453 0.254141 0.284489 0.229588 0.228054 0.241500 0.361874 0.00000 -6.11344077e-01 6.17621874e-01 7.71115356e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5539 1.5698 1.9600 2.9530 -67.7909 -77.9450 -79.4596 -7.1817 4.9535 0.4223 7.2743 -2.8798 -4.3944 -7.1817 4.9535 0.4223 -40.9324 -3.1948 -0.8604 -31.2771 27.1497 14.7226 -11.1881 -1.0723 1.4316 -1.7313 -1310.0993 -1454.0977 -134.6811 -113.9303 15.0052 -3.0940 2.1932 -10.1442 2.2377 -453.4350 -278.3352 -273.7367 7.3904 -5.1474 -0.3704 0 -1340.1808063 2.499E-9 1.989E-4 5.4082538,-2.1410925,-3.2671614,-5.3393884,3.6828405,0.3140068 C01 [X(C7H6Cl2O2)] -0.6113441 0.6176219 0.7711154 @ -0.000146121 -0.000180684 0.000016839 -0.000143594 0.000199494 -0.000007732 -0.000720930 0.000110167 -0.000201277 0.000281840 0.000190921 0.000017079 0.000503998 0.000008803 -0.000142844 0.000232389 0.000232113 -0.000055714 0.000102003 -0.000301288 0.000021367 -0.000464772 -0.000176115 0.000005145 0.000011598 -0.000037317 0.000008786 0.000093225 0.000086205 0.000010072 0.000315897 -0.000068109 0.000568975 -0.000008943 0.000031278 0.000011216 -0.000012628 -0.000016111 -0.000004814 -0.000021030 0.000005656 -0.000107965 -0.000029420 0.000002209 -0.000113796 0.000013896 -0.000008031 -0.000017327 -0.000007410 -0.000079191 -0.000008010 186.97969999999992 AuxInfo=1/0/N:11,9,10,8,6,7,5,1,2,4,3/E:(2,3)(5,6)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:17ClClOOC3C3C3C3C3C3CHHHHHH/rB:;;;s3;s1s5;s2s5;s4;s6s8;s7s8;s3;s9;s10;s11;s11;s11;s4;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000092494 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C7H6Cl2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 186.97969999999992 0 1 AuxInfo=1/0/N:11,9,10,8,6,7,5,1,2,4,3/E:(2,3)(5,6)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:17ClClOOC3C3C3C3C3C3CHHHHHH/rB:;;;s3;s1s5;s2s5;s4;s6s8;s7s8;s3;s9;s10;s11;s11;s11;s4;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14469.inp" -scrdir="/scratch/" chk=000092494-Freq.chk nprocshared=8 mem=31GB #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 000092494 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 35 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 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 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 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| 0.000696 0.000194 0.005593 0.002053 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.618980e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 762.4531021857 138 312 138 49 49 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.97969999999992 AuxInfo=1/0/N:11,9,10,8,6,7,5,1,2,4,3/E:(2,3)(5,6)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:17ClClOOC3C3C3C3C3C3CHHHHHH/rB:;;;s3;s1s5;s2s5;s4;s6s8;s7s8;s3;s9;s10;s11;s11;s11;s4;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.566892 0.000000 3.050721 3.051368 0.000000 5.252576 5.163658 5.648022 0.000000 2.787749 2.787258 1.399202 4.251836 0.000000 1.816231 4.087055 2.459258 3.733556 1.416823 0.000000 4.090796 1.815358 2.464222 3.677049 1.420862 2.411080 0.000000 4.095181 4.091724 4.247909 1.402223 2.851134 2.426055 2.421948 0.000000 2.779221 4.626590 3.756964 2.474147 2.479456 1.407227 2.811245 1.415293 0.000000 4.628972 2.777107 3.757762 2.391991 2.480283 2.812772 1.403164 1.413761 2.460649 0.000000 3.625970 3.596013 1.481516 6.482257 2.431607 3.334505 3.324332 5.111388 4.607774 4.597292 0.000000 2.896859 5.721680 4.629882 2.758002 3.462443 2.172889 3.906330 2.195547 1.095194 3.459578 5.419244 0.000000 5.720930 2.925354 4.645684 2.594826 3.472361 3.904772 2.184431 2.173025 3.445090 1.092057 5.419670 4.357731 0.000000 4.459020 3.079221 2.137954 6.430111 2.735646 3.810430 3.168257 5.126908 4.897578 4.402979 1.105874 5.798030 5.062950 0.000000 3.128019 4.426724 2.137680 6.457727 2.737571 3.188240 3.799690 5.131621 4.422271 4.887804 1.105973 5.071013 5.792554 1.815604 0.000000 4.233018 4.207969 2.063095 7.495204 3.317417 4.219620 4.212787 6.107477 5.560371 5.551869 1.099729 6.339116 6.344236 1.806962 1.807136 0.000000 5.200568 6.010737 6.114431 0.989191 4.734494 3.936454 4.405576 1.988716 2.544010 3.239888 6.939802 2.407638 3.568900 6.995597 6.784898 7.949468 0.000000 C7H6Cl2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.97969999999992 AuxInfo=1/0/N:11,9,10,8,6,7,5,1,2,4,3/E:(2,3)(5,6)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:17ClClOOC3C3C3C3C3C3CHHHHHH/rB:;;;s3;s1s5;s2s5;s4;s6s8;s7s8;s3;s9;s10;s11;s11;s11;s4;/rC:;;;;;;;;;;;;;;;;; 0.8371669 0.7850965 0.4176212 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= 3741 NPrTT= 18392 LenC2= 3415 LenP2D= 11493. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 4.33D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 17 MxSgA2= 17. 1 Closed 1 0 1 -1340.00678297473 -1340.03768737258 -0.030904397851 -1340.16003283046 -0.122345457880 -1340.15408655124 0.005946279222 -1340.17684473175 -0.022758180509 -1340.18073101942 -0.003886287674 -1340.18078224881 -0.000051229384 -1340.18079285943 -0.000010610620 -1340.18082737794 -0.000034518513 -1340.18082684283 0.000000535112 -1340.18082749807 -0.000000655239 -1340.18082765728 -0.000000159210 -1340.18082766416 -0.000000006885 -1340.18082766560 -0.000000001442 -1340.18082766561 -0.000000000010 -1340.18082766561 -0.000000000001 -1340.18082766559 0.000000000028 -1340.18082767 17 1.335654346240e+03 -4.693038069837e+03 1.254749793746e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47419048. IVT= 77872 IEndB= 77872 NGot= 4160749568 MDV= 4114673261 LenX= 4114673261 LenY= 4114653776 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= 9591 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 4160749256 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47346492. 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 8.08D-15 1.85D-09 XBig12= 2.64D+02 9.89D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 8.08D-15 1.85D-09 XBig12= 7.05D+01 1.37D+00. 51 vectors produced by pass 2 Test12= 8.08D-15 1.85D-09 XBig12= 4.85D-01 9.02D-02. 51 vectors produced by pass 3 Test12= 8.08D-15 1.85D-09 XBig12= 5.85D-04 4.04D-03. 43 vectors produced by pass 4 Test12= 8.08D-15 1.85D-09 XBig12= 1.05D-07 3.52D-05. 9 vectors produced by pass 5 Test12= 8.08D-15 1.85D-09 XBig12= 1.33D-11 5.78D-07. 2 vectors produced by pass 6 Test12= 8.08D-15 1.85D-09 XBig12= 2.09D-15 4.70D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 258 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 131.654 -1.197 125.951 -2.333 -0.239 45.485 248.661 0.083 244.198 -13.891 -2.218 67.981 (Enter /mnt/data/applications/G09/g09/l716.exe) PT362.700S 2017-06-19T23:35:56.000+02:00 -100.71697 -100.71435 -18.81458 -18.79023 -9.99718 -9.98644 -9.98610 -9.98460 -9.94867 -9.93820 -9.93149 -9.19580 -9.19318 -7.02186 -7.01926 -7.00784 -7.00717 -7.00525 -7.00453 -0.99357 -0.96993 -0.82892 -0.80207 -0.76152 -0.69709 -0.68680 -0.63549 -0.58096 -0.56371 -0.51011 -0.48276 -0.46613 -0.42149 -0.41691 -0.40663 -0.40449 -0.39505 -0.38169 -0.36216 -0.33979 -0.32906 -0.32317 -0.30567 -0.28098 -0.27511 -0.26781 -0.23553 -0.23321 -0.21268 -0.06449 -0.05046 -0.05036 -0.00265 0.01455 0.04337 0.07714 0.09928 0.11343 0.14163 0.15410 0.15791 0.16111 0.17146 0.19598 0.20655 0.22174 0.25061 0.25652 0.26606 0.27520 0.30199 0.31925 0.32985 0.33437 0.35133 0.35383 0.37727 0.39109 0.39269 0.40064 0.40456 0.41423 0.44656 0.47926 0.48194 0.51337 0.51795 0.54603 0.58219 0.60101 0.63624 0.63862 0.64881 0.67959 0.69282 0.69999 0.73651 0.74572 0.77296 0.78631 0.85928 0.86860 0.87925 0.88784 0.92655 0.94856 0.96090 1.01729 1.02623 1.06300 1.07360 1.08433 1.09657 1.16066 1.16453 1.25299 1.35418 1.67365 1.74597 5.86869 5.87249 5.89290 5.90183 5.90947 5.91530 8.74727 8.85398 22.21491 22.48967 22.51912 22.53802 22.62433 22.64911 22.74926 41.49384 41.54933 217.64063 217.76500 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl O O C C C C C C C H H H H H H -0.022952 -0.019064 -0.260440 -0.427383 0.499272 -0.190345 -0.199763 0.344492 -0.416812 -0.392200 -0.514487 0.254132 0.284508 0.229602 0.228061 0.241503 0.361876 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl Cl O O C C C C C C C -0.022952 -0.019064 -0.260440 -0.065507 0.499272 -0.190345 -0.199763 0.344492 -0.162680 -0.107692 0.184679 0.00000 -6.94359689e-01 5.08014044e-01 7.80836251e-01 1.31654406e+02 -1.19667114e+00 1.25950864e+02 -2.33251804e+00 -2.39266680e-01 4.54852715e+01 -7.7822 0.0020 0.0024 0.0032 6.6677 9.9709 57.4177 75.5159 143.9950 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 57.3406 75.5082 143.9936 148.6510 180.8340 196.1798 226.4012 228.6941 292.6567 338.2307 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