Gaussian 09 GINC-KIMIK2075 CBGUSER 000260195 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 234.44339999999988 0 1 AuxInfo=1/0/N:13,8,10,6,11,7,9,12,3,1,2,5,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:18ClClClOO1C3C3C3C3C3C3C3CHHHHH/rB:;;;;;s1s6;s6;s2s7;s8;s3s9s10;s4s5s6;s4;s8;s10;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15206.inp" -scrdir="/scratch/" chk=000260195.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000260195 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 35 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 0 0 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 R18 1 2 3 4 4 5 6 6 6 7 8 8 9 10 10 13 13 13 7 9 11 12 13 12 7 8 12 9 10 14 11 11 15 16 17 18 1.7014 1.7026 1.7104 1.3833 1.4536 1.2061 1.4043 1.406 1.4849 1.4038 1.3947 1.0964 1.4007 1.399 1.0919 1.0944 1.095 1.0953 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 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 12 7 7 8 1 1 6 6 6 10 2 2 7 8 8 11 3 3 9 4 4 5 4 4 4 16 16 17 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 13 8 12 12 6 9 9 10 14 14 7 11 11 11 15 15 9 10 10 5 6 6 16 17 18 17 18 18 116.1697 119.5644 120.0746 120.3599 120.7598 119.1445 120.0953 120.6332 119.1441 120.2224 120.1043 120.4408 119.4549 119.3486 120.5159 120.1354 119.4953 119.6016 120.9031 121.4378 109.0886 129.4734 109.2638 102.4745 109.8938 112.1542 110.716 112.0116 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 D32 D33 13 13 12 12 12 8 8 12 12 7 7 12 12 7 7 8 8 1 1 6 6 6 6 14 14 2 2 7 7 8 8 15 15 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 13 13 13 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 5 6 16 17 18 1 9 1 9 10 14 10 14 4 5 4 5 2 11 2 11 11 15 11 15 3 10 3 10 3 9 3 9 -0.4746 179.3594 -66.6123 174.2808 55.0537 179.6106 -0.1286 -0.7752 179.4856 0.2285 -179.5853 -179.3846 0.8016 162.6332 -17.5502 -17.7556 162.0609 0.2277 -179.7944 179.9712 -0.051 -0.1454 179.9193 179.6663 -0.269 0.0877 -179.8865 -179.8901 0.1357 179.9879 -0.0379 -0.0766 179.8976 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|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 89 108 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= 5050 NPrTT= 24595 LenC2= 4403 LenP2D= 14281. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 3.99D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00163 0.00986 0.01707 0.01915 0.01970 0.02047 0.02063 0.02077 0.02090 0.02109 0.02130 0.02343 0.05975 0.10163 0.10559 0.15495 0.15989 0.15999 0.16020 0.16079 0.20657 0.22500 0.23240 0.24625 0.24991 0.25151 0.25290 0.25649 0.26874 0.28712 0.32937 0.34074 0.34239 0.34260 0.34457 0.34631 0.35037 0.35594 0.37735 0.39392 0.42258 0.44124 0.45526 0.45842 0.46968 0.50370 0.56452 1.01416 RFO step: Lambda=-6.55787774D-08. 1 2 3 0.00113257 0.00000125 0.00000000 0.00000120 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 D32 D33 3.40565 3.40176 3.41180 2.65367 2.80041 2.36266 2.69129 2.68619 2.83501 2.68440 2.65132 2.06254 2.67116 2.66176 2.06497 2.08434 2.07642 2.08377 2.00748 2.06540 2.14836 2.06923 2.12311 2.05834 2.10152 2.12290 2.06106 2.09922 2.10526 2.09125 2.08667 2.08278 2.11147 2.08894 2.11143 2.06472 2.10703 2.13225 1.92444 2.22639 1.92464 1.82763 1.92268 1.94228 1.90435 1.94149 -0.01013 3.11706 -1.06253 3.12960 1.04048 3.10980 -0.00875 -0.05313 3.11151 0.01232 -3.13063 -3.10892 0.03131 2.87508 -0.28189 -0.28789 2.83833 0.01850 -3.12044 3.13789 -0.00105 -0.00584 3.13476 3.13714 -0.00544 0.00866 -3.13117 -3.13556 0.00779 3.13890 -0.00441 -0.00171 3.13816 -0.00004 0.00007 -0.00002 0.00011 -0.00007 -0.00003 0.00001 -0.00002 -0.00003 -0.00002 0.00000 0.00000 -0.00004 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00003 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00028 0.00004 0.00026 -0.00020 0.00007 0.00004 -0.00006 -0.00004 0.00005 0.00000 -0.00001 0.00008 -0.00002 0.00001 0.00002 0.00002 0.00003 -0.00003 0.00009 -0.00008 0.00000 0.00017 -0.00003 -0.00013 -0.00001 0.00004 -0.00003 -0.00008 -0.00002 0.00010 0.00004 -0.00002 -0.00002 0.00004 0.00004 -0.00008 -0.00010 -0.00004 0.00014 0.00012 0.00007 0.00005 -0.00005 -0.00005 -0.00013 -0.00008 0.00001 0.00119 0.00115 0.00123 0.00029 0.00014 0.00043 0.00028 -0.00007 -0.00005 -0.00021 -0.00019 0.00037 0.00047 0.00051 0.00061 -0.00020 -0.00024 -0.00006 -0.00009 -0.00004 -0.00005 -0.00006 -0.00007 -0.00006 -0.00006 -0.00003 -0.00002 0.00009 0.00009 0.00011 0.00010 -0.00015 0.00006 -0.00011 0.00011 -0.00009 -0.00008 0.00003 -0.00001 -0.00006 -0.00006 0.00000 0.00001 -0.00015 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00007 -0.00001 -0.00002 0.00004 -0.00002 0.00006 -0.00004 0.00001 -0.00001 0.00001 0.00008 -0.00015 0.00007 -0.00002 0.00000 0.00002 -0.00007 0.00007 0.00000 -0.00007 -0.00002 0.00009 0.00006 0.00009 0.00008 -0.00006 -0.00007 -0.00008 0.00009 0.00012 0.00045 0.00044 0.00044 -0.00003 0.00012 0.00009 0.00024 -0.00008 -0.00003 -0.00020 -0.00014 0.00062 0.00066 0.00074 0.00078 -0.00003 0.00007 -0.00017 -0.00007 0.00000 0.00004 -0.00006 -0.00001 0.00005 0.00008 -0.00004 -0.00002 0.00008 0.00005 0.00004 0.00001 -0.00016 0.00034 -0.00007 0.00037 -0.00029 -0.00001 0.00007 -0.00007 -0.00010 -0.00001 0.00000 0.00000 -0.00007 -0.00003 0.00001 0.00001 0.00003 0.00003 0.00004 0.00007 -0.00010 0.00004 0.00014 0.00003 -0.00018 0.00000 0.00003 -0.00003 -0.00001 -0.00017 0.00017 0.00002 -0.00002 0.00000 -0.00003 0.00011 -0.00008 -0.00017 -0.00006 0.00023 0.00018 0.00016 0.00012 -0.00011 -0.00012 -0.00021 0.00000 0.00013 0.00163 0.00158 0.00168 0.00026 0.00025 0.00052 0.00052 -0.00015 -0.00008 -0.00040 -0.00033 0.00099 0.00112 0.00125 0.00139 -0.00023 -0.00017 -0.00022 -0.00016 -0.00004 -0.00001 -0.00012 -0.00009 -0.00001 0.00002 -0.00007 -0.00004 0.00017 0.00014 0.00014 0.00011 3.40549 3.40210 3.41174 2.65404 2.80013 2.36266 2.69136 2.68612 2.83491 2.68439 2.65132 2.06254 2.67109 2.66173 2.06498 2.08435 2.07645 2.08380 2.00752 2.06547 2.14826 2.06926 2.12325 2.05837 2.10134 2.12290 2.06109 2.09920 2.10526 2.09108 2.08685 2.08279 2.11145 2.08894 2.11140 2.06483 2.10695 2.13208 1.92439 2.22662 1.92483 1.82778 1.92281 1.94217 1.90423 1.94128 -0.01013 3.11720 -1.06089 3.13118 1.04216 3.11005 -0.00850 -0.05261 3.11202 0.01217 -3.13071 -3.10932 0.03098 2.87607 -0.28076 -0.28664 2.83972 0.01828 -3.12060 3.13767 -0.00121 -0.00588 3.13474 3.13703 -0.00553 0.00865 -3.13115 -3.13564 0.00775 3.13907 -0.00427 -0.00157 3.13828 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000108 0.000021 0.004665 0.001133 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.046393e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 4 4 5 6 6 6 7 8 8 9 10 10 13 13 13 7 9 11 12 13 12 7 8 12 9 10 14 11 11 15 16 17 18 1.8022 1.8001 1.8054 1.4043 1.4819 1.2503 1.4242 1.4215 1.5002 1.4205 1.403 1.0914 1.4135 1.4085 1.0927 1.103 1.0988 1.1027 -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 = 0.0|-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 12 7 7 8 1 1 6 6 6 10 2 2 7 8 8 11 3 3 9 4 4 5 4 4 4 16 16 17 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 13 8 12 12 6 9 9 10 14 14 7 11 11 11 15 15 9 10 10 5 6 6 16 17 18 17 18 18 115.0203 118.3389 123.0922 118.5579 121.6452 117.934 120.4082 121.6331 118.0902 120.2767 120.6227 119.8196 119.5575 119.3342 120.9783 119.6875 120.976 118.2999 120.7239 122.1687 110.2624 127.563 110.2739 104.7154 110.1617 111.2844 109.1112 111.2389 -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 D31 D32 13 13 12 12 12 8 8 12 12 7 7 12 12 7 7 8 8 1 1 6 6 6 6 14 14 2 2 7 7 8 8 15 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 12 12 13 13 13 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 5 6 16 17 18 1 9 1 9 10 14 10 14 4 5 4 5 2 11 2 11 11 15 11 15 3 10 3 10 3 9 3 -0.5806 178.5946 -60.8783 179.3127 59.6151 178.1782 -0.5014 -3.0442 178.2763 0.7059 -179.3721 -178.1281 1.7938 164.7298 -16.1509 -16.4951 162.6242 1.0602 -178.7878 179.7878 -0.0601 -0.3346 179.6084 179.7451 -0.3119 0.4963 -179.4027 -179.6545 0.4464 179.8456 -0.2527 -0.0982 -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|-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 0 234.44339999999988 AuxInfo=1/0/N:13,8,10,6,11,7,9,12,3,1,2,5,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:18ClClClOO1C3C3C3C3C3C3C3CHHHHH/rB:;;;;;s1s6;s6;s2s7;s8;s3s9s10;s4s5s6;s4;s8;s10;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.086455 0.000000 5.364645 3.105581 0.000000 4.360212 6.296963 6.577316 0.000000 2.810620 5.521818 6.821656 2.260215 0.000000 2.703842 3.999866 4.507288 2.337096 2.436556 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9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74383 1.22401 0.97485 1.00879 1.09946 0.90864 1.80361 1.78363 1.80149 0.22633 0.22823 0.22727 0.94517 0.68813 0.90910 0.87244 0.51563 0.92771 0.74383 1.22402 0.97468 1.00925 1.09475 0.91230 1.79398 1.79277 1.80204 0.22737 0.22745 0.22734 0.81992 0.80478 0.91502 0.71171 0.68910 0.94055 0.74382 1.22403 0.97457 1.00955 1.09259 0.91826 1.78388 1.80294 1.80198 0.22815 0.22669 0.22742 0.69155 0.93319 0.91321 0.52326 0.89969 0.94541 1.13233 0.85934 0.94704 0.88099 1.01439 1.18206 1.24591 0.19758 0.37031 0.45762 1.13246 0.85918 0.97493 0.83890 1.25954 1.11814 1.03154 0.36569 0.25377 0.35639 1.17426 0.81387 0.75203 0.41453 0.89282 0.92195 0.82524 -0.08466 -0.30633 0.21632 1.17430 0.81379 0.74071 0.69218 0.93715 0.83969 0.83917 0.08066 -0.02742 0.24599 1.17437 0.81399 0.75587 0.55518 0.94442 0.93190 0.74214 0.07498 0.11310 0.21381 1.17426 0.81388 0.73987 0.61606 0.88163 0.87428 0.87392 -0.05194 -0.06789 0.24185 1.17434 0.81407 0.75196 0.50404 0.91515 0.93867 0.78130 -0.02737 0.13601 0.22658 1.17434 0.81390 0.75116 0.60885 0.82462 0.94145 0.84080 -0.02613 -0.03058 0.24129 1.17449 0.81385 0.80181 0.19263 0.91311 0.82405 0.76405 0.07203 0.11223 0.15471 1.17434 0.81430 0.75413 0.66170 0.67606 0.98801 0.98282 0.05203 0.19417 0.20085 0.50760 0.20890 0.51125 0.22449 0.51388 0.24529 0.51505 0.25272 0.51228 0.24328 1.4751 -3.1181 0.6072 3.5024 -88.5135 -93.4626 -95.1533 -4.9619 2.3705 1.2952 3.8629 -1.0861 -2.7769 -4.9619 2.3705 1.2952 188.5323 -80.6536 6.7731 33.5084 -43.1097 13.1203 46.4006 -19.2766 4.9022 3.0554 -3237.3360 -1222.9116 -129.4034 -55.6549 -37.9817 26.1505 39.7950 -82.5820 44.0983 -797.2662 -596.8181 -242.7930 17.6706 -18.9819 8.4541 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.44339999999988 AuxInfo=1/0/N:13,8,10,6,11,7,9,12,3,1,2,5,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:18ClClClOO1C3C3C3C3C3C3C3CHHHHH/rB:;;;;;s1s6;s6;s2s7;s8;s3s9s10;s4s5s6;s4;s8;s10;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.182147 0.000000 5.562383 3.237960 0.000000 4.561540 6.489353 6.714509 0.000000 2.964646 5.705368 7.004452 2.324786 0.000000 2.823006 4.131230 4.643771 2.383653 2.469978 0.000000 1.802192 2.804190 4.124470 3.719155 3.061998 1.424170 0.000000 4.126126 4.618086 4.077372 2.692226 3.682112 1.421470 2.443514 0.000000 2.768449 1.800135 2.807961 4.836431 4.468326 2.468627 1.420521 2.818070 0.000000 4.635179 4.105831 2.766747 4.087893 4.906631 2.465972 2.834008 1.403018 2.452842 0.000000 4.090880 2.787321 1.805449 4.971323 5.215134 2.838660 2.448863 2.426674 1.413518 1.408541 0.000000 3.201698 5.373387 6.141727 1.404260 1.250267 1.500224 2.571385 2.511999 3.864454 3.817397 4.337453 0.000000 5.472030 7.782828 8.190803 1.481914 2.711674 3.750745 4.981815 4.162083 6.208802 5.558959 6.437106 2.434807 0.000000 4.983400 5.709470 4.935574 2.278765 3.903719 2.161685 3.425158 1.091449 3.909433 2.168832 3.420290 2.676425 3.642062 0.000000 5.727635 4.955740 2.877828 4.710118 5.838675 3.458272 3.926708 2.177330 3.438572 1.092734 2.168560 4.688813 6.135139 2.515756 0.000000 5.629274 8.044819 8.566295 2.131997 2.705254 4.098194 5.261408 4.588312 6.519634 5.975411 6.807670 2.729495 1.102987 4.111795 6.572309 0.000000 6.434631 8.538996 8.604068 2.056857 3.778706 4.439576 5.765080 4.543692 6.884152 5.884439 6.922774 3.316457 1.098793 3.802206 6.290365 1.817636 0.000000 5.348686 7.904454 8.633818 2.130358 2.679576 4.105768 5.157304 4.746420 6.459966 6.124683 6.857995 2.718387 1.102684 4.384296 6.790756 1.796913 1.816892 0.000000 0.9023966 0.3393854 0.2480265 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= 157 157 157 157 157 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 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= 5050 NPrTT= 24595 LenC2= 4369 LenP2D= 14119. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 4.64D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 155 155 155 155 155 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1837.37074348727 -1837.30973416496 0.061009322313 -1837.52502105746 -0.215286892501 -1837.42008192582 0.104939131636 -1837.60488231633 -0.184800390505 -1837.61274452820 -0.007862211874 -1837.61409426785 -0.001349739653 -1837.61423012262 -0.000135854762 -1837.61423021344 -0.000000090825 -1837.61423126434 -0.000001050896 -1837.61417104556 0.000060218782 -1837.61417134059 -0.000000295039 -1837.61417128124 0.000000059350 -1837.61417135688 -0.000000075634 -1837.61417136345 -0.000000006576 -1837.61417136385 -0.000000000397 -1837.61417136392 -0.000000000074 -1837.61417136389 0.000000000035 -1837.61417136 18 1.832704625495e+03 -6.513143862105e+03 1.760625139007e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884437. IVT= 101242 IEndB= 101242 NGot= 402653184 MDV= 311014728 LenX= 311014728 LenY= 310987391 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.80330317e-01 -1.22673793e+00 2.38881394e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 17 17 17 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 0.008835816 0.051818239 -0.000610809 -0.035750338 0.036768047 -0.001995222 -0.045851992 -0.015083835 -0.000425897 -0.007222501 -0.017306974 0.006087951 0.029749978 0.060138377 -0.020249551 0.005962098 0.001518148 -0.000481353 -0.007134199 -0.030993184 -0.000488737 0.005592777 -0.010470262 0.000861971 0.022400660 -0.022643500 0.001317662 0.002295539 -0.008023216 0.000273966 0.027759982 0.003166611 0.000532575 -0.022689023 -0.051041152 0.014184836 0.001826257 -0.005129821 0.002791742 -0.001749864 0.003293891 -0.000043721 -0.001234551 -0.000457930 -0.000137748 0.005929476 0.001435067 -0.003732534 0.006930054 -0.000615883 0.000537085 0.004349831 0.003627377 0.001577783 0.060138377 0.019049251 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1837.63413135066 -1837.63414912236 -0.000017771698 -1837.63414904291 0.000000079449 -1837.63414916782 -0.000000124912 -1837.63414917970 -0.000000011875 -1837.63414918187 -0.000000002176 -1837.63414918213 -0.000000000260 -1837.63414918210 0.000000000038 -1837.63414918 8 1.831648554465e+03 -6.453642494977e+03 1.731531995356e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884437. IVT= 101242 IEndB= 101242 NGot= 402653184 MDV= 311014728 LenX= 311014728 LenY= 310987391 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= 13530 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V -100.730400 -100.728710 -100.722561 -18.821325 -18.775312 -10.048177 -10.007593 -10.005398 -10.004967 -9.965982 -9.961654 -9.949108 -9.947348 -9.209301 -9.207569 -9.201463 -7.035491 -7.034078 -7.027990 -7.021360 -7.020468 -7.019497 -7.018502 -7.013707 -7.012035 -1.022996 -0.945096 -0.865434 -0.817737 -0.798218 -0.777375 -0.718926 -0.695288 -0.665766 -0.596243 -0.580198 -0.534334 -0.495108 -0.472163 -0.455733 -0.437454 -0.430733 -0.420891 -0.411762 -0.402776 -0.393781 -0.372601 -0.371005 -0.363758 -0.334085 -0.320630 -0.315078 -0.304892 -0.297183 -0.293637 -0.272995 -0.268455 -0.247400 -0.243775 -0.236217 -0.109234 -0.077973 -0.076695 -0.025627 -0.012848 0.002810 0.031799 0.070303 0.084624 0.105089 0.136525 0.139935 0.162683 0.164928 0.173704 0.188217 0.208997 0.217448 0.220337 0.243691 0.245135 0.257373 0.266476 0.289635 0.292697 0.310650 0.320689 0.329925 0.338011 0.351871 0.364011 0.366904 0.369438 0.375357 0.389254 0.407893 0.416727 0.430853 0.470027 0.489125 0.492630 0.507525 0.509138 0.529977 0.576506 0.595019 0.624589 0.637237 0.645231 0.657860 0.678252 0.688814 0.712227 0.718082 0.730586 0.752279 0.753680 0.789708 0.802488 0.825587 0.836160 0.889365 0.892176 0.933983 0.948863 0.974576 0.976757 1.029784 1.035331 1.060393 1.092713 1.097900 1.148163 1.204169 1.220807 1.254590 1.403091 1.650736 1.711138 5.827624 5.829731 5.859948 5.862736 5.882860 5.891567 5.896413 5.909036 5.977652 8.686150 8.850773 8.935747 22.201247 22.470578 22.492053 22.527053 22.546997 22.623259 22.659639 22.744464 41.489916 41.536883 217.576039 217.762317 217.852488 137.016848 137.016825 137.016779 29.116165 29.116733 15.956452 15.955767 15.955641 15.955625 15.953883 15.958537 15.954237 15.954086 21.398257 21.398340 21.398285 20.478662 20.478351 20.478255 20.497715 20.498361 20.497949 20.498683 20.497440 20.499062 2.484529 2.820363 1.914534 2.515090 2.415347 2.681227 2.029384 2.166326 1.847509 1.869854 1.775152 1.777644 1.596096 1.527133 1.951639 1.318640 1.896195 1.881860 2.116724 1.190687 1.638053 1.747431 1.594986 1.701049 1.783266 2.146501 1.792268 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105.840927 561.801891 562.004597 562.102309 1.831648554465D+03 PT1101.400S 2018-02-20T01:04:06.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl Cl O O C C C C C C C C H H H H H 0.111671 0.089153 0.059795 -0.287583 -0.190542 0.379977 -0.336207 -0.319754 -0.095925 -0.214748 -0.139710 0.177037 -0.498417 0.283503 0.264253 0.240825 0.232235 0.244437 0.00000 -10.04818 -10.00759 -10.00540 -10.00497 -9.96598 -9.96165 -9.94911 -9.94735 -9.20930 -9.20757 -9.20146 -7.03549 -7.03408 -7.02799 -7.02136 -7.02047 -7.01950 -7.01850 -7.01371 -7.01203 -1.02300 -0.94510 -0.86543 -0.81774 -0.79822 -0.77737 -0.71893 -0.69529 -0.66577 -0.59624 -0.58020 -0.53433 -0.49511 -0.47216 -0.45573 -0.43745 -0.43073 -0.42089 -0.41176 -0.40278 -0.39378 -0.37260 -0.37101 -0.36376 -0.33408 -0.32063 -0.31508 -0.30489 -0.29718 -0.29364 -0.27299 -0.26846 -0.24740 -0.24378 -0.23622 -0.10923 -0.07797 -0.07669 -0.02563 -0.01285 0.00281 0.03180 0.07030 0.08462 0.10509 0.13652 0.13994 0.16268 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74386 1.22398 0.97520 1.00918 1.10139 0.91415 1.80358 1.78147 1.80191 0.22664 0.22893 0.22754 0.94108 0.65335 0.91068 0.90336 0.54626 0.94804 0.74385 1.22399 0.97507 1.00951 1.09770 0.91641 1.79238 1.79236 1.80232 0.22790 0.22788 0.22759 0.79441 0.79421 0.91531 0.72958 0.72824 0.95713 0.74385 1.22400 0.97492 1.00984 1.09515 0.92125 1.78285 1.80208 1.80225 0.22872 0.22706 0.22766 0.67176 0.91855 0.91354 0.56796 0.90981 0.96144 1.13240 0.85930 0.95035 0.89527 1.00544 1.16441 1.24425 0.21557 0.36807 0.46025 1.13256 0.85911 0.97936 0.85896 1.25655 1.09097 1.02152 0.38101 0.26887 0.36473 1.17432 0.81391 0.75175 0.44567 0.88501 0.91121 0.81790 -0.09591 -0.30026 0.22221 1.17445 0.81383 0.73601 0.75152 0.91623 0.79763 0.82517 0.05464 -0.02205 0.24125 1.17439 0.81400 0.75718 0.56054 0.94251 0.92677 0.73949 0.07834 0.11088 0.21658 1.17440 0.81393 0.73593 0.67034 0.85320 0.84867 0.85732 -0.06654 -0.07254 0.24157 1.17436 0.81409 0.75383 0.51160 0.90813 0.94020 0.77572 -0.02979 0.13649 0.22597 1.17448 0.81393 0.74751 0.65312 0.79004 0.92374 0.82696 -0.00835 -0.07913 0.24013 1.17459 0.81388 0.80070 0.24121 0.89623 0.80708 0.75016 0.06556 0.10570 0.16149 1.17437 0.81432 0.75240 0.67106 0.66263 0.98359 0.98130 0.05450 0.19832 0.20308 0.50865 0.20218 0.50954 0.22219 0.50939 0.24519 0.51281 0.25288 0.50918 0.24327 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl Cl O O C C C C C C C C H H H H H 0.059409 0.044146 0.017317 -0.295305 -0.213631 0.374182 -0.288688 -0.320681 -0.056279 -0.210605 -0.082428 0.183406 -0.495558 0.289170 0.268267 0.245423 0.234306 0.247550 0.00000 7.69489463e-01 -1.40367191e+00 2.74097522e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9558 -3.5678 0.6967 4.1279 -88.5329 -93.9808 -95.9198 -5.4007 2.3846 1.1863 4.2783 -1.1696 -3.1086 -5.4007 2.3846 1.1863 211.8067 -85.0267 9.9576 36.7701 -47.0424 15.0976 50.2086 -20.6144 6.2558 3.0071 -3365.6165 -1310.2578 -134.1139 -64.2085 -52.0597 31.3129 44.9289 -102.8876 51.3004 -839.4677 -629.8044 -260.5002 18.4214 -25.5295 11.6953 0 -1837.6341492 9.552E-9 4.507E-5 3.1807954,-0.8695906,-2.3112048,-4.0152595,1.7729183,0.8819937 C01 [X(C8H5Cl3O2)] 0.7694895 -1.4036719 0.2740975 @ -0.000015494 -0.000041402 0.000007246 -0.000064020 0.000039182 0.000003852 0.000019828 0.000004940 -0.000002537 0.000130406 -0.000069967 0.000023641 0.000004182 -0.000028351 0.000021950 0.000012862 -0.000059379 0.000004711 -0.000004068 0.000078744 -0.000005839 0.000009727 0.000021109 -0.000003004 0.000093338 -0.000111807 0.000012099 0.000002296 0.000014606 -0.000002880 -0.000026065 0.000009396 -0.000004413 -0.000109219 0.000137177 -0.000040955 -0.000107182 -0.000002620 -0.000001268 0.000003525 -0.000002990 -0.000005906 0.000006057 -0.000006617 -0.000010776 0.000012379 0.000009585 0.000003665 0.000017965 0.000005459 -0.000001755 0.000013481 0.000002934 0.000002168 234.44339999999988 AuxInfo=1/0/N:13,8,10,6,11,7,9,12,3,1,2,5,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:18ClClClOO1C3C3C3C3C3C3C3CHHHHH/rB:;;;;;s1s6;s6;s2s7;s8;s3s9s10;s4s5s6;s4;s8;s10;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000260195 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C8H5Cl3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 234.44339999999988 0 1 AuxInfo=1/0/N:13,8,10,6,11,7,9,12,3,1,2,5,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:18ClClClOO1C3C3C3C3C3C3C3CHHHHH/rB:;;;;;s1s6;s6;s2s7;s8;s3s9s10;s4s5s6;s4;s8;s10;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15805.inp" -scrdir="/scratch/" chk=000260195-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 000260195 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 35 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 0 0 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| 0.000119 0.000044 0.064471 0.017036 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.270733e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1052.8277896536 164 368 164 60 60 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 0 234.44339999999988 AuxInfo=1/0/N:13,8,10,6,11,7,9,12,3,1,2,5,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:18ClClClOO1C3C3C3C3C3C3C3CHHHHH/rB:;;;;;s1s6;s6;s2s7;s8;s3s9s10;s4s5s6;s4;s8;s10;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.182148 0.000000 5.562383 3.237960 0.000000 4.561540 6.489353 6.714510 0.000000 2.964646 5.705369 7.004452 2.324785 0.000000 2.823005 4.131229 4.643771 2.383654 2.469978 0.000000 1.802193 2.804190 4.124470 3.719155 3.061998 1.424170 0.000000 4.126126 4.618086 4.077373 2.692226 3.682112 1.421470 2.443514 0.000000 2.768449 1.800136 2.807961 4.836431 4.468326 2.468626 1.420521 2.818070 0.000000 4.635179 4.105831 2.766747 4.087893 4.906631 2.465972 2.834008 1.403018 2.452842 0.000000 4.090880 2.787321 1.805449 4.971324 5.215135 2.838660 2.448862 2.426675 1.413519 1.408541 0.000000 3.201697 5.373388 6.141727 1.404260 1.250266 1.500224 2.571385 2.511999 3.864454 3.817397 4.337454 0.000000 5.472029 7.782829 8.190803 1.481914 2.711674 3.750745 4.981814 4.162082 6.208802 5.558959 6.437107 2.434807 0.000000 4.983399 5.709470 4.935574 2.278765 3.903718 2.161685 3.425158 1.091448 3.909433 2.168832 3.420290 2.676425 3.642062 0.000000 5.727635 4.955741 2.877827 4.710119 5.838676 3.458273 3.926708 2.177331 3.438572 1.092734 2.168560 4.688814 6.135140 2.515757 0.000000 5.629273 8.044819 8.566295 2.131996 2.705254 4.098194 5.261408 4.588311 6.519634 5.975411 6.807670 2.729495 1.102987 4.111795 6.572309 0.000000 6.434631 8.538996 8.604069 2.056857 3.778706 4.439577 5.765080 4.543692 6.884152 5.884439 6.922774 3.316457 1.098794 3.802206 6.290365 1.817636 0.000000 5.348686 7.904454 8.633819 2.130357 2.679576 4.105768 5.157304 4.746419 6.459966 6.124683 6.857995 2.718387 1.102684 4.384296 6.790757 1.796914 1.816892 0.000000 C8H5Cl3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.44339999999988 AuxInfo=1/0/N:13,8,10,6,11,7,9,12,3,1,2,5,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:18ClClClOO1C3C3C3C3C3C3C3CHHHHH/rB:;;;;;s1s6;s6;s2s7;s8;s3s9s10;s4s5s6;s4;s8;s10;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;; 0.9023967 0.3393853 0.2480265 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= 5050 NPrTT= 24595 LenC2= 4369 LenP2D= 14119. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 4.64D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 155 155 155 155 155 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1837.40449923811 -1836.78661225368 0.617886984437 -1837.39559101596 -0.608978762285 -1837.58480924879 -0.189218232831 -1837.60368901107 -0.018879762281 -1837.62987130735 -0.026182296273 -1837.63354019729 -0.003668889947 -1837.63398149021 -0.000441292911 -1837.63403698027 -0.000055490069 -1837.63404095172 -0.000003971443 -1837.63404224043 -0.000001288712 -1837.63415112669 -0.000108886260 -1837.63415016971 0.000000956978 -1837.63415145163 -0.000001281914 -1837.63415150431 -0.000000052687 -1837.63415158754 -0.000000083226 -1837.63415159294 -0.000000005401 -1837.63415159302 -0.000000000080 -1837.63415159305 -0.000000000030 -1837.63415159306 -0.000000000004 -1837.63415159 20 1.831648566768e+03 -6.453642505054e+03 1.731531997039e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884701. IVT= 101506 IEndB= 101506 NGot= 402653184 MDV= 311014464 LenX= 311014464 LenY= 310987127 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= 13530 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= 402652836 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93788889. 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= 13530 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= 1.09D-14 1.75D-09 XBig12= 3.76D+02 1.34D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 1.09D-14 1.75D-09 XBig12= 1.21D+02 2.22D+00. 54 vectors produced by pass 2 Test12= 1.09D-14 1.75D-09 XBig12= 1.03D+00 1.31D-01. 54 vectors produced by pass 3 Test12= 1.09D-14 1.75D-09 XBig12= 1.49D-03 3.85D-03. 51 vectors produced by pass 4 Test12= 1.09D-14 1.75D-09 XBig12= 6.85D-07 1.04D-04. 15 vectors produced by pass 5 Test12= 1.09D-14 1.75D-09 XBig12= 7.43D-11 7.84D-07. 2 vectors produced by pass 6 Test12= 1.09D-14 1.75D-09 XBig12= 1.15D-14 2.64D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 284 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 183.757 -2.278 139.148 -0.706 0.415 50.672 321.687 -13.808 303.980 -4.368 6.478 74.859 (Enter /mnt/data/applications/G09/g09/l716.exe) PT613.700S 2018-02-20T01:06:46.000+01:00 -100.73040 -100.72871 -100.72256 -18.82132 -18.77531 -10.04818 -10.00759 -10.00540 -10.00497 -9.96598 -9.96165 -9.94911 -9.94735 -9.20930 -9.20757 -9.20146 -7.03549 -7.03408 -7.02799 -7.02136 -7.02047 -7.01950 -7.01850 -7.01371 -7.01203 -1.02300 -0.94510 -0.86543 -0.81774 -0.79822 -0.77738 -0.71893 -0.69529 -0.66577 -0.59624 -0.58020 -0.53433 -0.49511 -0.47216 -0.45573 -0.43745 -0.43073 -0.42089 -0.41176 -0.40278 -0.39378 -0.37260 -0.37101 -0.36376 -0.33408 -0.32063 -0.31508 -0.30489 -0.29718 -0.29364 -0.27299 -0.26845 -0.24740 -0.24377 -0.23622 -0.10923 -0.07797 -0.07670 -0.02563 -0.01285 0.00281 0.03180 0.07030 0.08463 0.10508 0.13652 0.13993 0.16268 0.16492 0.17370 0.18821 0.20899 0.21746 0.22032 0.24365 0.24514 0.25738 0.26648 0.28960 0.29270 0.31065 0.32069 0.32992 0.33802 0.35188 0.36401 0.36690 0.36941 0.37536 0.38926 0.40789 0.41671 0.43085 0.47005 0.48913 0.49263 0.50753 0.50915 0.52998 0.57651 0.59502 0.62459 0.63724 0.64524 0.65786 0.67826 0.68882 0.71222 0.71809 0.73059 0.75229 0.75368 0.78973 0.80247 0.82558 0.83616 0.88937 0.89217 0.93398 0.94885 0.97457 0.97676 1.02979 1.03533 1.06040 1.09272 1.09790 1.14816 1.20416 1.22079 1.25459 1.40309 1.65073 1.71113 5.82763 5.82974 5.85995 5.86274 5.88287 5.89157 5.89641 5.90904 5.97766 8.68615 8.85078 8.93575 22.20125 22.47058 22.49206 22.52705 22.54700 22.62326 22.65964 22.74446 41.48992 41.53689 217.57604 217.76232 217.85249 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 Cl O O C C C C C C C C H H H H H 0.059399 0.044133 0.017318 -0.295308 -0.213630 0.374184 -0.288679 -0.320702 -0.056265 -0.210616 -0.082412 0.183408 -0.495560 0.289186 0.268272 0.245413 0.234314 0.247547 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl Cl Cl O O C C C C C C C C 0.059399 0.044133 0.017318 -0.295308 -0.213630 0.374184 -0.288679 -0.031516 -0.056265 0.057656 -0.082412 0.183408 0.231713 0.00000 -7.95690906e-01 -1.41038614e+00 -1.23461009e-01 1.83756920e+02 -2.27813848e+00 1.39148276e+02 -7.06110021e-01 4.15493276e-01 5.06715559e+01 -0.0024 -0.0022 -0.0016 1.7649 7.2215 8.8600 22.8894 57.6582 78.3975 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 22.8877 57.6569 78.3969 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