Gaussian 09 GINC-KIMIK2073 CBGUSER 000091241 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 174.96899999999994 0 1 AuxInfo=1/0/N:10,9,7,6,5,8,2,1,4,3/CRV:1.3,2.3,6.3,9.1/rA:18ClClOO1CCCC3C3C3HHHHHHHH/rB:;;;s1;s3s5;s2s5;s3s4;s8;s9;s5;s6;s6;s7;s7;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25653.inp" -scrdir="/scratch/" chk=000091241.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000091241 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 16 16 12 12 12 12 12 12 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 1 1 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 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 5 5 5 6 6 7 7 8 9 9 10 10 5 7 6 8 8 6 7 11 12 13 14 15 9 10 16 17 18 1.7957 1.7818 1.4232 1.3638 1.2208 1.5279 1.5296 1.0955 1.0961 1.0967 1.095 1.0946 1.4776 1.3361 1.0842 1.085 1.0845 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 A27 A28 6 1 1 1 6 6 7 3 3 3 5 5 12 2 2 2 5 5 14 3 3 4 8 8 10 9 9 17 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 8 6 7 11 7 11 11 5 12 13 12 13 13 5 14 15 14 15 15 4 9 9 10 16 16 17 18 18 115.7613 109.8885 110.4315 104.8321 113.4803 108.8437 108.9874 109.5082 108.5758 109.2527 111.2266 109.5569 108.6873 113.623 107.3996 106.9405 110.8871 110.0985 107.6338 126.7001 107.9356 125.3643 120.0443 119.165 120.7907 120.0111 122.5276 117.4613 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 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 8 8 8 6 6 1 1 1 7 7 7 11 11 11 1 1 1 6 6 6 11 11 11 3 3 4 4 8 8 16 16 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 6 6 6 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 5 12 13 4 9 3 12 13 3 12 13 3 12 13 2 14 15 2 14 15 2 14 15 10 16 10 16 17 18 17 18 -179.9991 58.3811 -60.0052 -0.0041 -179.9176 -56.2687 63.7421 -176.0762 179.5443 -60.4449 59.7368 58.0055 178.0163 -61.802 -64.937 56.1435 175.1495 58.9549 -179.9646 -60.9586 -179.5867 -58.5062 60.4998 179.9781 -0.0211 0.0631 -179.9361 -179.9918 -0.0021 0.0074 179.9971 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 86 108 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 18 18 18 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 17252 LenC2= 3206 LenP2D= 10577. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 3.06D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00155 0.00365 0.00383 0.01061 0.02055 0.02184 0.02913 0.02938 0.03904 0.04714 0.05272 0.05437 0.05495 0.05896 0.06032 0.09360 0.11583 0.13612 0.15072 0.15768 0.16011 0.16021 0.16124 0.17493 0.19047 0.22101 0.22281 0.22409 0.23655 0.25048 0.25355 0.27213 0.27741 0.29848 0.30450 0.34049 0.34161 0.34291 0.34310 0.34561 0.35261 0.35451 0.35566 0.36430 0.43035 0.50885 0.59546 0.85453 RFO step: Lambda=-2.92850269D-08. 1 2 3 0.00129179 0.00000144 0.00000000 0.00000089 0.00000004 0.00000004 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 A27 A28 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 3.58102 3.55605 2.79612 2.65969 2.36981 2.87929 2.87904 2.08743 2.08312 2.09411 2.07589 2.08391 2.80416 2.56677 2.06846 2.06880 2.07182 2.01363 1.91591 1.91804 1.80893 1.99517 1.92172 1.89480 1.86166 1.92468 1.90488 1.95736 1.92642 1.88854 1.96860 1.84841 1.83870 1.94585 1.92778 1.93042 2.14175 1.91588 2.22554 2.11212 2.03288 2.13817 2.12063 2.10201 2.06055 3.09210 0.96256 -1.10978 0.03074 -3.11394 -1.24153 0.86724 2.97440 2.87736 -1.29704 0.81011 0.73919 2.84797 -1.32806 -1.25616 0.82090 2.97465 0.90699 2.98405 -1.14538 3.05975 -1.14637 1.00738 -3.13107 0.01609 0.00724 -3.12878 -3.13717 0.00170 -0.00150 3.13737 -0.00006 0.00003 -0.00002 0.00006 0.00003 0.00001 0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00010 0.00003 0.00011 0.00010 -0.00007 0.00006 -0.00001 -0.00001 -0.00002 -0.00002 -0.00003 -0.00010 0.00000 0.00000 -0.00003 0.00000 -0.00002 0.00001 -0.00002 -0.00006 0.00003 0.00006 -0.00002 0.00000 -0.00003 0.00000 0.00006 0.00003 -0.00005 -0.00007 -0.00004 -0.00007 0.00002 0.00002 0.00014 -0.00008 0.00002 0.00006 0.00000 -0.00007 0.00007 0.00004 -0.00012 0.00008 -0.00215 -0.00221 -0.00213 0.00003 0.00005 -0.00058 -0.00058 -0.00060 -0.00058 -0.00058 -0.00059 -0.00062 -0.00062 -0.00063 -0.00027 -0.00036 -0.00015 -0.00026 -0.00035 -0.00014 -0.00018 -0.00026 -0.00006 0.00008 0.00008 0.00011 0.00011 0.00001 0.00001 0.00000 0.00001 -0.00024 0.00004 -0.00008 0.00004 -0.00004 0.00009 0.00009 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00004 0.00010 0.00009 0.00006 -0.00003 -0.00013 -0.00009 0.00002 0.00002 -0.00006 0.00001 0.00005 -0.00005 0.00001 -0.00005 0.00001 -0.00002 0.00003 0.00001 0.00003 -0.00004 0.00001 0.00001 0.00003 -0.00004 -0.00004 0.00000 0.00004 -0.00034 -0.00039 -0.00030 0.00010 0.00003 -0.00010 -0.00004 -0.00007 -0.00028 -0.00022 -0.00024 -0.00004 0.00001 -0.00001 0.00020 0.00013 0.00016 0.00038 0.00031 0.00034 0.00013 0.00006 0.00008 0.00003 0.00003 -0.00004 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00025 0.00014 -0.00005 0.00016 0.00005 0.00002 0.00014 -0.00001 0.00000 -0.00003 -0.00002 -0.00004 -0.00012 0.00001 -0.00001 -0.00003 0.00000 0.00002 0.00010 0.00007 0.00000 0.00000 -0.00007 -0.00010 0.00002 0.00000 -0.00006 0.00007 0.00008 -0.00011 -0.00006 -0.00009 -0.00005 0.00001 0.00005 0.00015 -0.00005 -0.00002 0.00007 0.00001 -0.00005 0.00003 0.00000 -0.00012 0.00012 -0.00250 -0.00260 -0.00243 0.00012 0.00008 -0.00068 -0.00063 -0.00066 -0.00085 -0.00080 -0.00083 -0.00066 -0.00061 -0.00064 -0.00007 -0.00022 0.00001 0.00012 -0.00003 0.00020 -0.00005 -0.00021 0.00003 0.00011 0.00011 0.00007 0.00006 0.00001 0.00001 0.00001 0.00001 3.58077 3.55619 2.79608 2.65984 2.36986 2.87931 2.87918 2.08741 2.08312 2.09408 2.07587 2.08387 2.80404 2.56678 2.06845 2.06877 2.07182 2.01365 1.91602 1.91810 1.80893 1.99517 1.92165 1.89469 1.86168 1.92468 1.90482 1.95743 1.92650 1.88843 1.96854 1.84832 1.83864 1.94585 1.92783 1.93057 2.14171 1.91586 2.22561 2.11213 2.03284 2.13820 2.12062 2.10189 2.06067 3.08961 0.95997 -1.11221 0.03087 -3.11386 -1.24222 0.86662 2.97374 2.87651 -1.29784 0.80928 0.73853 2.84736 -1.32871 -1.25623 0.82067 2.97466 0.90711 2.98402 -1.14518 3.05970 -1.14658 1.00741 -3.13096 0.01620 0.00730 -3.12872 -3.13717 0.00171 -0.00149 3.13739 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000014 0.004938 0.001292 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.827979e-08 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 5 5 5 6 6 7 7 8 9 9 10 10 5 7 6 8 8 6 7 11 12 13 14 15 9 10 16 17 18 1.895 1.8818 1.4796 1.4074 1.254 1.5237 1.5235 1.1046 1.1023 1.1082 1.0985 1.1028 1.4839 1.3583 1.0946 1.0948 1.0964 -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 = 0.0|-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 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 A27 A28 6 1 1 1 6 6 7 3 3 3 5 5 12 2 2 2 5 5 14 3 3 4 8 8 10 9 9 17 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 8 6 7 11 7 11 11 5 12 13 12 13 13 5 14 15 14 15 15 4 9 9 10 16 16 17 18 18 115.3724 109.7738 109.8953 103.6439 114.3147 110.1064 108.5638 106.6652 110.2761 109.1416 112.1483 110.3757 108.2054 112.7927 105.9061 105.3496 111.4888 110.4538 110.6051 122.7135 109.772 127.5142 121.0156 116.4757 122.5079 121.503 120.4361 118.0607 -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 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 8 8 8 6 6 1 1 1 7 7 7 11 11 11 1 1 1 6 6 6 11 11 11 3 3 4 4 8 8 16 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 6 6 6 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 5 12 13 4 9 3 12 13 3 12 13 3 12 13 2 14 15 2 14 15 2 14 15 10 16 10 16 17 18 17 177.1645 55.1508 -63.5859 1.7614 -178.4158 -71.1347 49.6895 170.4205 164.8607 -74.3151 46.4159 42.3523 163.1765 -76.0925 -71.9729 47.034 170.435 51.9667 170.9735 -65.6254 175.311 -65.6822 57.7188 -179.3973 0.922 0.4147 -179.2659 -179.7467 0.0971 -0.0857 -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|-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 0 174.96899999999994 AuxInfo=1/0/N:10,9,7,6,5,8,2,1,4,3/CRV:1.3,2.3,6.3,9.1/rA:18ClClOO1CCCC3C3C3HHHHHHHH/rB:;;;s1;s3s5;s2s5;s3s4;s8;s9;s5;s6;s6;s7;s7;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.377720 0.000000 2.994770 4.522161 0.000000 5.014410 5.431938 2.310947 0.000000 1.795709 2.774691 2.410894 4.233002 0.000000 2.725059 3.225767 1.423192 2.728819 1.527936 0.000000 2.735344 1.781795 3.789197 5.199998 1.529641 2.556721 0.000000 4.246918 5.402249 1.363792 1.220848 3.674544 2.360627 4.910920 0.000000 4.918148 6.686975 2.298810 2.400440 4.691267 3.628215 6.086692 1.477649 0.000000 6.203253 7.783352 3.551000 2.857704 5.961757 4.777398 7.301298 2.438315 1.336061 0.000000 2.330647 3.725676 2.637487 4.629137 1.095522 2.148499 2.151841 3.929675 4.751162 6.045205 0.000000 2.966194 2.831579 2.054435 2.672820 2.179142 1.096072 2.832047 2.616040 3.958905 4.975419 3.070556 0.000000 3.698791 3.580990 2.063386 2.703144 2.158521 1.096707 2.801342 2.638531 3.977925 4.998635 2.487546 1.781695 0.000000 2.906317 2.353840 4.582650 6.208234 2.175554 3.503240 1.094961 5.806107 6.866785 8.133034 2.488918 3.830871 3.799604 0.000000 3.708096 2.347265 4.112616 5.239197 2.165366 2.818712 1.094641 5.098774 6.348291 7.498967 2.489741 3.199040 2.618952 1.767304 0.000000 4.603770 6.874893 2.451203 3.336272 4.620455 3.874373 6.113790 2.218176 1.084175 2.107962 4.533886 4.346719 4.359228 6.754177 6.472937 0.000000 6.871914 8.729957 4.399243 3.941455 6.783449 5.711975 8.187210 3.432110 2.100592 1.085025 6.782883 5.955440 5.976900 8.957773 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-0.21943 -0.02132 0.16254 -0.08594 -0.17141 0.28786 -0.11695 0.16858 -0.82497 0.95471 -0.01055 0.14166 -0.17718 0.01213 0.39617 -0.19227 -0.03511 -0.30140 -0.19074 0.10714 -2.77537 -1.41708 2.54406 0.37754 0.54068 0.00534 -0.00475 -0.00069 0.01212 -0.01849 -0.01231 0.01563 0.00023 -0.07560 0.03622 -0.03475 -0.02220 -0.01846 0.05974 0.05621 0.02166 0.00301 -0.00006 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 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 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|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74382 1.22405 0.97393 1.01184 1.08319 0.92647 1.80313 1.79229 1.79298 0.22721 0.22834 0.22809 0.92942 0.78884 0.79989 0.95543 0.74191 0.72571 0.74382 1.22406 0.97375 1.01213 1.08405 0.92073 1.80182 1.79787 1.78878 0.22742 0.22778 0.22827 0.91091 0.86106 0.74827 0.95015 0.84727 0.63726 1.13231 0.85930 0.94943 0.87831 0.99682 1.20261 1.25935 0.12707 0.37268 0.44725 1.13248 0.85920 0.97564 0.83624 1.29906 1.07329 1.02898 0.44203 0.20384 0.37004 1.17439 0.81399 0.72332 0.72280 0.89651 0.83266 0.86791 0.08155 0.10914 0.19138 1.17430 0.81420 0.74584 0.57659 0.75353 0.87633 1.00055 -0.02344 0.06366 0.21642 1.17431 0.81415 0.72734 0.76024 0.91646 0.91504 0.82071 0.17493 0.20508 0.09847 1.17453 0.81403 0.81012 0.17969 0.85845 0.88772 0.74958 0.06049 0.06331 0.15138 1.17440 0.81409 0.76516 0.47181 0.91555 0.93544 0.77354 0.01492 0.13379 0.23875 1.17447 0.81420 0.76735 0.57818 0.94653 0.96497 0.69551 0.11170 0.20351 0.22690 0.51197 0.19234 0.51020 0.22760 0.51440 0.25939 0.51052 0.18945 0.51162 0.22052 0.51529 0.22430 0.51709 0.25310 0.51214 0.23380 -0.2223 -1.0577 -2.9935 3.1826 -65.5396 -78.5774 -71.0924 4.4342 -8.2167 -0.0973 6.1969 -6.8409 0.6440 4.4342 -8.2167 -0.0973 -164.4218 6.8675 -27.8934 -41.4203 -14.5726 -28.0737 -28.6842 7.0141 -10.9928 0.1587 -2804.6206 -577.0139 -207.3890 -28.9587 -162.5813 4.3154 2.2330 -67.1770 6.7592 -605.5596 -544.5211 -120.6313 3.9572 -22.8036 -7.3053 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.96899999999994 AuxInfo=1/0/N:10,9,7,6,5,8,2,1,4,3/CRV:1.3,2.3,6.3,9.1/rA:18ClClOO1CCCC3C3C3HHHHHHHH/rB:;;;s1;s3s5;s2s5;s3s4;s8;s9;s5;s6;s6;s7;s7;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.558983 0.000000 3.202803 4.641070 0.000000 5.070530 5.408909 2.336940 0.000000 1.894992 2.843150 2.409138 4.225310 0.000000 2.804662 3.203603 1.479645 2.734015 1.523655 0.000000 2.806610 1.881780 3.790577 5.226437 1.523521 2.560125 0.000000 4.425141 5.523272 1.407445 1.254047 3.715443 2.440281 4.972981 0.000000 5.196774 6.879895 2.365553 2.457840 4.759346 3.733470 6.152958 1.483896 0.000000 6.472914 7.979354 3.642485 2.952312 6.050495 4.899869 7.395655 2.474663 1.358275 0.000000 2.408052 3.809075 2.516007 4.614682 1.104619 2.167685 2.147753 3.891899 4.692547 6.025194 0.000000 2.919730 2.939965 2.129547 2.658880 2.191596 1.102337 2.964922 2.694175 4.059025 5.087723 3.086025 0.000000 3.797088 3.334175 2.119593 2.738320 2.173771 1.108156 2.730093 2.740822 4.095840 5.139087 2.622526 1.790656 0.000000 2.888976 2.425054 4.584297 6.225935 2.180367 3.506482 1.098514 5.862762 6.934631 8.226436 2.539138 3.891791 3.787319 0.000000 3.794128 2.419875 4.075254 5.322268 2.170577 2.871218 1.102760 5.155045 6.356365 7.549830 2.473558 3.442202 2.606674 1.809822 0.000000 4.918430 7.080692 2.472203 3.373675 4.655506 3.950576 6.129326 2.201884 1.094581 2.154302 4.398082 4.425568 4.444081 6.775751 6.390248 0.000000 7.197668 8.972077 4.509580 4.046104 6.896861 5.856860 8.295906 3.482152 2.144166 1.094763 6.769114 6.088655 6.135783 9.069346 8.464465 2.518603 0.000000 6.946502 8.014319 4.058998 2.675038 6.413078 5.094427 7.642891 2.698100 2.134400 1.096360 6.523531 5.135066 5.199996 8.557397 7.745653 3.122547 1.878757 0.000000 1.7402810 0.4096032 0.3561833 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= 130 130 130 130 130 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 17252 LenC2= 3198 LenP2D= 10468. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 3.25D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 130 130 130 130 130 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1303.15472279793 -1303.11058463769 0.044138160245 -1303.24242664606 -0.131842008376 -1303.24448059632 -0.002053950255 -1303.31986175508 -0.075381158763 -1303.32148190339 -0.001620148308 -1303.32162647087 -0.000144567478 -1303.32166145269 -0.000034981827 -1303.32166272725 -0.000001274554 -1303.32175052013 -0.000087792883 -1303.32175056669 -0.000000046564 -1303.32175055648 0.000000010215 -1303.32175068087 -0.000000124388 -1303.32175069178 -0.000000010911 -1303.32175069231 -0.000000000534 -1303.32175069236 -0.000000000051 -1303.32175069238 -0.000000000020 -1303.32175069 17 1.299687898496e+03 -4.449604329632e+03 1.163259942290e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779725. IVT= 72442 IEndB= 72442 NGot= 402653184 MDV= 364049712 LenX= 364049712 LenY= 364031847 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.74660676e-02 -4.16148050e-01 -1.17773016e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 17 17 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.002820736 -0.025877363 0.025090372 0.008495327 0.018781397 0.030451373 0.005931860 -0.022312985 -0.007976729 0.006126799 0.049378525 0.005209277 -0.004464039 0.018052376 -0.015695140 0.024001248 0.012042238 0.002398450 -0.006917126 -0.014107559 -0.027313927 -0.027437591 -0.042020911 -0.001153771 0.008046644 -0.002342696 -0.001475092 -0.020534438 0.000307910 0.002490440 0.000954027 -0.000944584 -0.006631424 0.004157288 0.004795322 0.003816295 0.001588087 0.006812640 -0.004623977 0.000801199 -0.004642611 0.000247423 -0.002293398 0.003563107 -0.005165587 0.005249379 -0.005700359 -0.001155818 -0.006899142 -0.003482957 0.000477521 0.000373138 0.007698509 0.001010315 0.049378525 0.014600039 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1303.33570259345 -1303.33583576795 -0.000133174493 -1303.33583659170 -0.000000823754 -1303.33594548106 -0.000108889358 -1303.33594141632 0.000004064739 -1303.33594590776 -0.000004491443 -1303.33594595985 -0.000000052083 -1303.33594602649 -0.000000066644 -1303.33594602778 -0.000000001287 -1303.33594602793 -0.000000000153 -1303.33594602794 -0.000000000009 -1303.33594603 11 1.298945792853e+03 -4.415872740836e+03 1.146969673526e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779725. IVT= 72442 IEndB= 72442 NGot= 402653184 MDV= 364049712 LenX= 364049712 LenY= 364031847 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.702518 -100.695745 -18.819649 -18.769331 -10.038955 -9.993451 -9.982975 -9.979174 -9.934983 -9.930169 -9.181135 -9.174465 -7.007216 -7.000446 -6.993221 -6.992772 -6.986551 -6.986268 -1.018844 -0.941884 -0.815636 -0.764231 -0.735919 -0.701479 -0.657688 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137.017127 137.017071 29.115474 29.117148 15.957593 15.958317 15.957584 15.958269 15.955196 15.956684 21.398367 21.398267 20.479412 20.479373 20.497491 20.498223 20.497374 20.497855 2.479169 2.798384 1.980016 2.763557 1.738121 2.370125 1.956621 1.691438 1.667939 1.677600 1.261185 1.249909 1.368867 1.406456 1.438957 1.962003 1.691470 1.556569 1.794491 1.376489 1.830042 2.192298 2.243821 2.309483 2.283403 1.393759 2.375257 2.422837 2.435809 1.755703 2.473508 2.446303 1.951882 2.203078 1.343036 1.269054 1.251148 1.511386 1.195925 2.027652 1.203642 1.542575 1.423100 1.688141 1.765280 1.248899 1.430110 1.240868 1.518410 1.547104 1.476306 1.420347 1.402568 1.867135 1.613401 1.864326 1.597124 1.521997 2.143931 2.401661 1.620381 2.215291 2.431210 2.199578 2.439157 2.237925 2.677330 3.242932 3.114269 3.058116 2.977347 2.871396 3.013464 2.903354 3.045657 2.888999 2.928791 2.923069 2.926143 2.962551 2.773693 2.956434 3.118520 3.196489 3.281757 2.793138 2.706096 2.955104 2.804905 2.595446 2.678276 2.902396 2.903556 2.861667 5.072056 5.398374 16.526031 16.551122 16.534179 16.519681 16.546687 16.545808 34.761457 34.766258 57.406195 57.411428 57.389455 57.396789 57.375538 57.395471 105.850276 105.840940 561.711906 561.742474 1.298945792853D+03 PT665.600S 2017-06-19T06:09:49.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl O O C C C C C C H H H H H H H H 0.023447 0.014609 -0.225130 -0.220794 -0.413640 -0.197962 -0.606721 0.250692 -0.237448 -0.483326 0.295691 0.262207 0.226204 0.300027 0.267864 0.260406 0.229814 0.254060 0.00000 -9.99345 -9.98298 -9.97917 -9.93498 -9.93017 -9.18114 -9.17446 -7.00722 -7.00045 -6.99322 -6.99277 -6.98655 -6.98627 -1.01884 -0.94188 -0.81564 -0.76423 -0.73592 -0.70148 -0.65769 -0.59135 -0.54659 -0.51329 -0.47266 -0.46363 -0.44497 -0.42667 -0.41543 -0.40382 -0.38870 -0.37630 -0.36616 -0.35013 -0.34306 -0.32246 -0.27427 -0.26925 -0.26796 -0.26386 -0.26163 -0.25778 -0.23990 -0.10137 -0.05530 -0.03138 0.01328 0.03685 0.07781 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117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.70252 -100.69575 -18.81965 -18.76933 -10.03895 -9.99345 -9.98298 -9.97917 -9.93498 -9.93017 -9.18114 -9.17446 -7.00722 -7.00045 -6.99322 -6.99277 -6.98655 -6.98627 -1.01884 -0.94188 -0.81564 -0.76423 -0.73592 -0.70148 -0.65769 -0.59135 -0.54659 -0.51329 -0.47266 -0.46363 -0.44497 -0.42667 -0.41543 -0.40382 -0.38870 -0.37630 -0.36616 -0.35013 -0.34306 -0.32246 -0.27427 -0.26925 -0.26796 -0.26386 -0.26163 -0.25778 -0.23990 -0.10137 -0.05530 -0.03138 0.01328 0.03685 0.07781 0.09673 0.10723 0.11531 0.11666 0.13722 0.14365 0.15382 0.17908 0.18464 0.20137 0.20631 0.22851 0.24578 0.25576 0.26035 0.26916 0.28874 0.29953 0.31157 0.32814 0.34080 0.35274 0.36235 0.38568 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0.01237 -0.00708 -0.02919 -0.11572 0.10898 -0.01719 -0.01462 0.05562 -0.02188 0.01504 -0.00823 0.09484 0.00731 0.13394 -0.05675 -0.04725 0.01615 -0.04887 -0.02437 -0.02014 0.03435 -0.01184 -0.10380 0.00415 -0.13777 -0.11523 0.12813 0.07355 0.18663 0.23203 -0.10240 -0.01816 0.19967 -0.03607 -0.30575 0.10398 0.19538 -0.14826 1.14144 0.53133 0.07552 0.31726 -0.54278 -0.03309 -0.07627 -0.00066 -0.00017 -0.00063 0.00187 -0.00170 -0.00212 0.00376 0.00110 0.02687 -0.00023 0.00551 0.00037 0.00094 -0.00828 -0.00170 0.00176 0.00069 0.00027 0.00000 0.00000 -0.00069 -0.00025 0.00211 0.00005 -0.00015 -0.00052 -0.00077 0.00120 -0.00011 0.00012 0.00003 0.00000 0.00002 -0.00003 0.00006 0.00000 0.01147 0.00085 0.00083 0.00007 0.00182 -0.00705 0.01279 0.04245 0.01532 -0.04145 0.04456 0.00343 0.01357 0.01096 -0.03925 0.05176 0.00165 -0.01659 0.05422 0.12607 0.00574 -0.03695 0.00388 -0.00269 -0.00222 0.00152 0.00180 -0.00064 -0.04987 0.00122 0.00001 0.00142 0.00305 -0.05991 -0.04535 0.45351 -0.68511 -0.13055 0.52201 0.48341 -0.09937 0.06882 0.02230 0.21539 -0.06851 1.48946 -0.42256 0.15471 0.07531 0.03853 0.01608 0.08640 -0.06257 -0.34252 -1.51278 1.26663 -0.26215 -0.15767 0.53696 -0.96303 0.49571 -0.57619 -0.01143 0.97438 -0.77161 -1.94404 -1.50366 -0.05645 -0.35918 0.03083 0.06552 0.41595 -0.10161 -0.02590 0.00622 -0.17130 0.28246 -0.40754 0.01807 -0.92793 -0.70604 0.34096 0.08632 -0.24568 0.10744 0.48339 -0.11380 -0.30942 0.04182 -2.40175 -1.10530 -0.74969 -1.14135 2.39298 0.37918 0.42974 0.00144 -0.00251 -0.00381 -0.00811 -0.00202 -0.00283 0.00470 -0.00822 -0.06959 0.02438 0.02969 -0.01609 -0.01380 0.07609 0.04889 -0.01450 0.00098 -0.00191 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 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 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|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74384 1.22402 0.97419 1.01199 1.08410 0.93007 1.80260 1.79351 1.79114 0.22754 0.22856 0.22863 0.91908 0.80022 0.77156 0.96723 0.80164 0.72861 0.74384 1.22403 0.97408 1.01221 1.08479 0.92777 1.80136 1.79405 1.79183 0.22773 0.22840 0.22848 0.90188 0.80850 0.78120 0.95919 0.80223 0.74399 1.13242 0.85925 0.95244 0.90339 0.97317 1.18776 1.25061 0.16261 0.39171 0.45635 1.13254 0.85915 0.97805 0.85331 1.30115 1.04645 1.02592 0.45298 0.22305 0.36907 1.17449 0.81399 0.72759 0.72133 0.89437 0.83192 0.82229 0.06173 0.11670 0.18170 1.17440 0.81419 0.74780 0.59885 0.72730 0.86860 0.99620 -0.01261 0.06374 0.22236 1.17443 0.81412 0.73008 0.76960 0.91272 0.86069 0.82231 0.16587 0.17828 0.13538 1.17465 0.81404 0.81163 0.21769 0.84455 0.86058 0.73939 0.05911 0.06032 0.15618 1.17443 0.81415 0.76426 0.48122 0.90445 0.91981 0.78132 0.00530 0.12839 0.23612 1.17451 0.81424 0.76733 0.59555 0.93784 0.94453 0.70085 0.11329 0.19613 0.22418 0.50510 0.20403 0.50467 0.21740 0.50785 0.25945 0.50718 0.19466 0.50709 0.22551 0.51012 0.23490 0.51153 0.25698 0.50672 0.24492 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl O O C C C C C C H H H H H H H H -0.028544 -0.035545 -0.269706 -0.241670 -0.346102 -0.200824 -0.563488 0.261870 -0.209440 -0.468434 0.290872 0.277932 0.232697 0.298159 0.267394 0.254980 0.231490 0.248361 0.00000 -3.50831926e-01 -5.20562112e-01 -1.30394311e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8917 -1.3231 -3.3143 3.6784 -64.8867 -79.0400 -71.2958 3.4077 -7.7233 0.2142 6.8541 -7.2992 0.4450 3.4077 -7.7233 0.2142 -189.0213 -1.8317 -27.9060 -46.6262 -22.5776 -30.0695 -29.6854 3.5920 -12.9659 1.2573 -2913.2420 -618.0549 -213.6587 -73.8987 -140.8079 -31.9782 14.5795 -59.4819 13.5918 -642.4094 -565.3634 -128.2557 16.4000 -12.4902 -16.4690 0 -1303.335946 9.461E-9 2.914E-5 5.0958742,-5.4267498,0.3308756,2.5335481,-5.7420934,0.1592679 C01 [X(C6H8Cl2O2)] -0.3508319 -0.5205621 -1.3039431 @ -0.000001592 0.000042677 -0.000049955 0.000007245 0.000023904 0.000022138 0.000065157 -0.000014787 -0.000019140 0.000006014 0.000028650 0.000007685 -0.000015240 -0.000072458 0.000088874 -0.000009380 -0.000007478 -0.000039187 0.000024318 -0.000005445 -0.000080997 -0.000088844 -0.000021611 0.000012582 0.000030377 0.000015129 0.000001887 -0.000029558 -0.000010434 0.000003499 0.000000959 0.000008857 0.000000048 -0.000008146 0.000007270 0.000001640 -0.000008471 0.000000904 0.000019341 -0.000002803 0.000011138 0.000013120 -0.000002577 0.000006766 0.000016974 0.000005249 -0.000001569 0.000001287 0.000014606 -0.000006623 0.000000197 0.000012687 -0.000004891 0.000000007 174.96899999999994 AuxInfo=1/0/N:10,9,7,6,5,8,2,1,4,3/CRV:1.3,2.3,6.3,9.1/rA:18ClClOO1CCCC3C3C3HHHHHHHH/rB:;;;s1;s3s5;s2s5;s3s4;s8;s9;s5;s6;s6;s7;s7;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000091241 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C6H8Cl2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 174.96899999999994 0 1 AuxInfo=1/0/N:10,9,7,6,5,8,2,1,4,3/CRV:1.3,2.3,6.3,9.1/rA:18ClClOO1CCCC3C3C3HHHHHHHH/rB:;;;s1;s3s5;s2s5;s3s4;s8;s9;s5;s6;s6;s7;s7;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26201.inp" -scrdir="/scratch/" chk=000091241-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000091241 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 16 16 12 12 12 12 12 12 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 1 1 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 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| 0.000128 0.000043 0.105990 0.033263 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.989355e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 666.6212987670 132 296 132 47 47 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.96899999999994 AuxInfo=1/0/N:10,9,7,6,5,8,2,1,4,3/CRV:1.3,2.3,6.3,9.1/rA:18ClClOO1CCCC3C3C3HHHHHHHH/rB:;;;s1;s3s5;s2s5;s3s4;s8;s9;s5;s6;s6;s7;s7;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.558984 0.000000 3.202802 4.641070 0.000000 5.070530 5.408908 2.336940 0.000000 1.894992 2.843150 2.409138 4.225311 0.000000 2.804662 3.203604 1.479645 2.734014 1.523656 0.000000 2.806610 1.881780 3.790577 5.226437 1.523520 2.560126 0.000000 4.425141 5.523272 1.407446 1.254048 3.715444 2.440281 4.972982 0.000000 5.196774 6.879895 2.365553 2.457840 4.759346 3.733470 6.152958 1.483896 0.000000 6.472915 7.979354 3.642485 2.952312 6.050495 4.899869 7.395655 2.474663 1.358275 0.000000 2.408051 3.809075 2.516007 4.614682 1.104619 2.167685 2.147752 3.891899 4.692547 6.025195 0.000000 2.919729 2.939965 2.129546 2.658880 2.191595 1.102337 2.964921 2.694175 4.059025 5.087723 3.086024 0.000000 3.797088 3.334175 2.119593 2.738320 2.173772 1.108155 2.730093 2.740823 4.095840 5.139087 2.622526 1.790655 0.000000 2.888976 2.425055 4.584297 6.225935 2.180366 3.506482 1.098513 5.862763 6.934631 8.226436 2.539138 3.891790 3.787319 0.000000 3.794128 2.419876 4.075254 5.322267 2.170577 2.871218 1.102761 5.155045 6.356365 7.549830 2.473558 3.442202 2.606674 1.809822 0.000000 4.918430 7.080692 2.472204 3.373675 4.655507 3.950575 6.129326 2.201883 1.094582 2.154303 4.398083 4.425568 4.444081 6.775751 6.390248 0.000000 7.197667 8.972076 4.509580 4.046105 6.896861 5.856860 8.295905 3.482151 2.144165 1.094762 6.769114 6.088655 6.135783 9.069346 8.464465 2.518602 0.000000 6.946502 8.014319 4.058999 2.675039 6.413078 5.094427 7.642891 2.698100 2.134401 1.096360 6.523532 5.135067 5.199996 8.557398 7.745654 3.122547 1.878757 0.000000 C6H8Cl2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.96899999999994 AuxInfo=1/0/N:10,9,7,6,5,8,2,1,4,3/CRV:1.3,2.3,6.3,9.1/rA:18ClClOO1CCCC3C3C3HHHHHHHH/rB:;;;s1;s3s5;s2s5;s3s4;s8;s9;s5;s6;s6;s7;s7;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;; 1.7402805 0.4096032 0.3561833 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 17252 LenC2= 3198 LenP2D= 10468. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 3.25D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 130 130 130 130 130 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1303.17349756836 -1303.09170245475 0.081795113608 -1303.24958662912 -0.157884174375 -1303.24330958168 0.006277047446 -1303.32693816312 -0.083628581443 -1303.33538783521 -0.008449672092 -1303.33574776739 -0.000359932174 -1303.33581973483 -0.000071967448 -1303.33582158434 -0.000001849509 -1303.33591232380 -0.000090739455 -1303.33591190764 0.000000416161 -1303.33591243974 -0.000000532107 -1303.33591251888 -0.000000079135 -1303.33591254150 -0.000000022615 -1303.33591254330 -0.000000001803 -1303.33591254345 -0.000000000152 -1303.33591254347 -0.000000000022 -1303.33591254347 0.000000000002 -1303.33591254 18 1.298945847151e+03 -4.415872762644e+03 1.146969704183e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779941. IVT= 72658 IEndB= 72658 NGot= 402653184 MDV= 364049496 LenX= 364049496 LenY= 364031631 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= 8778 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 402652868 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39712829. 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 7.01D-15 1.75D-09 XBig12= 1.65D+02 8.73D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 7.01D-15 1.75D-09 XBig12= 7.46D+01 1.83D+00. 54 vectors produced by pass 2 Test12= 7.01D-15 1.75D-09 XBig12= 2.81D-01 8.77D-02. 54 vectors produced by pass 3 Test12= 7.01D-15 1.75D-09 XBig12= 1.39D-04 1.84D-03. 38 vectors produced by pass 4 Test12= 7.01D-15 1.75D-09 XBig12= 1.44D-08 1.71D-05. 4 vectors produced by pass 5 Test12= 7.01D-15 1.75D-09 XBig12= 8.25D-13 9.49D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 258 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 89.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 120.447 -1.599 83.106 2.742 4.238 64.934 175.947 3.474 157.756 5.016 15.836 116.253 (Enter /mnt/data/applications/G09/g09/l716.exe) PT398.800S 2017-06-19T06:11:46.000+02:00 -100.70251 -100.69574 -18.81965 -18.76933 -10.03895 -9.99345 -9.98297 -9.97918 -9.93499 -9.93017 -9.18113 -9.17447 -7.00721 -7.00045 -6.99321 -6.99276 -6.98655 -6.98627 -1.01885 -0.94188 -0.81564 -0.76423 -0.73592 -0.70148 -0.65769 -0.59135 -0.54659 -0.51329 -0.47266 -0.46363 -0.44497 -0.42667 -0.41543 -0.40382 -0.38870 -0.37630 -0.36616 -0.35014 -0.34306 -0.32246 -0.27427 -0.26925 -0.26795 -0.26387 -0.26163 -0.25777 -0.23990 -0.10137 -0.05530 -0.03138 0.01328 0.03685 0.07781 0.09673 0.10723 0.11531 0.11666 0.13721 0.14365 0.15382 0.17907 0.18464 0.20137 0.20631 0.22852 0.24578 0.25576 0.26035 0.26915 0.28873 0.29953 0.31156 0.32814 0.34081 0.35275 0.36236 0.38567 0.40777 0.41679 0.42990 0.44678 0.46182 0.51509 0.53040 0.56475 0.60100 0.61628 0.68186 0.69622 0.70008 0.71670 0.73197 0.73768 0.76610 0.81325 0.82232 0.82474 0.84432 0.89175 0.90093 0.91447 0.96555 0.96932 1.04211 1.06679 1.10626 1.11021 1.15921 1.16776 1.18279 1.24946 1.33168 1.63944 1.73364 5.87538 5.89603 5.89944 5.90974 5.91649 5.94145 8.64669 8.67989 22.29839 22.42592 22.48667 22.53481 22.58772 22.65339 41.49555 41.53700 217.52044 217.55457 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl O O C C C C C C H H H H H H H H -0.028524 -0.035575 -0.269735 -0.241690 -0.346117 -0.200802 -0.563486 0.261924 -0.209419 -0.468444 0.290883 0.277928 0.232682 0.298167 0.267381 0.254975 0.231493 0.248358 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 -0.028524 -0.035575 -0.269735 -0.241690 -0.055234 0.309808 0.002063 0.261924 0.045557 0.011407 0.00000 -4.14293714e-01 4.01676184e-01 1.32721269e+00 1.20446583e+02 -1.59905498e+00 8.31059997e+01 2.74189783e+00 4.23844716e+00 6.49335152e+01 -8.1213 -1.1730 -0.0029 -0.0026 -0.0002 6.7713 26.0531 41.5567 60.9312 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 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|A|A|A 25.8763 41.4966 60.9307 97.9743 108.9563 156.5963 194.9891 231.0772 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