Gaussian 09 GINC-KIMIK2035 CBGUSER 000211578 EM64L-G09RevD.01 19-Nov-2017 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 305.34939999999995 0 1 AuxInfo=1/0/N:12,10,11,13,9,8,14,15,2,1,3,4,5,7,6/E:(11,12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,14.1/rA:18ClClClClClOO1C3C3C3C3C3C3C3CHHH/rB:;;;;;;s6;s1s8;s8;s9;s10;s2s11s12;s6s7;s3s4s5s14;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31858.inp" -scrdir="/scratch/" chk=000211578.chk nprocshared=4 mem=7GB #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 000211578 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 35 35 35 16 16 12 12 12 12 12 12 12 12 1 1 1 34.9688527 34.9688527 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 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 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 5 6 6 7 8 8 9 10 10 11 11 12 12 14 9 13 15 15 15 8 14 14 9 10 11 12 16 13 17 13 18 15 1.7052 1.7194 1.7455 1.7496 1.7456 1.402 1.3842 1.1915 1.4039 1.3986 1.396 1.3967 1.091 1.3991 1.0927 1.4005 1.092 1.5385 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 8 6 6 9 1 1 8 8 8 12 9 9 13 10 10 13 2 2 11 6 6 7 3 3 3 4 4 5 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 14 9 10 10 8 11 11 12 16 16 13 17 17 13 18 18 11 12 12 7 15 15 4 5 14 5 14 14 119.6505 120.9468 116.7237 122.1159 119.3551 121.0873 119.5575 118.3919 120.0606 121.5453 118.1252 120.7056 121.1692 119.3478 120.2849 120.3669 118.6753 118.8651 122.4596 126.3535 105.1523 128.4788 109.4924 109.6597 108.9858 109.5193 109.2659 109.902 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 D34 14 14 8 8 6 6 10 10 6 6 9 9 1 1 8 8 8 8 16 16 9 9 17 17 10 10 18 18 6 6 6 7 7 7 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 8 8 14 14 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 9 10 7 15 1 11 1 11 12 16 12 16 13 17 13 17 13 18 13 18 2 12 2 12 2 11 2 11 3 4 5 3 4 5 -59.8388 125.3623 -4.654 176.6781 5.3016 -174.5689 179.8158 -0.0547 174.385 -5.0869 -0.3481 -179.82 -179.5893 0.3664 0.2789 -179.7654 0.5136 -179.7166 179.9773 -0.2529 179.8708 -0.1061 -0.0847 179.9384 179.7249 -0.2983 -0.0448 179.9321 -179.3788 61.0128 -59.1838 1.9916 -117.6167 122.1866 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|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 90 108 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= 6786 NPrTT= 32197 LenC2= 5571 LenP2D= 17055. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 5.30D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00188 0.01118 0.01953 0.02020 0.02076 0.02092 0.02103 0.02109 0.02121 0.02122 0.02137 0.02362 0.04855 0.09492 0.11365 0.15890 0.15994 0.16034 0.17130 0.18882 0.21708 0.23179 0.24748 0.24830 0.24994 0.25010 0.25068 0.25299 0.26440 0.26661 0.27812 0.30301 0.32076 0.32244 0.34185 0.34565 0.34581 0.34755 0.34961 0.42096 0.42640 0.45640 0.45689 0.46021 0.46249 0.49525 0.50867 1.09469 RFO step: Lambda=-1.25753281D-07. 1 2 0.00091697 0.00000070 0.00000052 0.00000005 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 D34 3.41490 3.43167 3.47414 3.53006 3.50862 2.70063 2.64604 2.33427 2.66769 2.65941 2.66145 2.66637 2.06669 2.66243 2.06476 2.66307 2.06504 2.93012 2.06530 2.11986 2.05773 2.10281 2.09995 2.08271 2.10045 2.09403 2.07743 2.11172 2.06512 2.10278 2.11528 2.07101 2.10568 2.10650 2.06935 2.08098 2.13285 2.19457 1.89615 2.19220 1.90648 1.91317 1.92147 1.91316 1.88989 1.91947 -1.30691 1.91447 -0.02532 3.13977 0.05265 -3.07535 3.11241 -0.01559 3.07448 -0.06493 0.01187 -3.12754 -3.12013 0.01709 0.00800 -3.13796 -0.00081 3.13917 3.13856 -0.00465 3.14069 0.00318 0.00350 -3.13401 3.13892 -0.00678 -0.00106 3.13642 -3.09579 1.10422 -0.98591 0.06927 -2.01391 2.17914 -0.00003 -0.00004 0.00010 0.00011 -0.00006 -0.00002 -0.00006 -0.00010 0.00003 0.00000 0.00000 -0.00003 0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00003 0.00007 0.00007 -0.00005 -0.00002 0.00005 -0.00005 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00005 -0.00003 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 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 -0.00002 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00011 -0.00008 0.00002 0.00053 -0.00007 0.00010 0.00002 0.00000 0.00014 -0.00002 -0.00003 -0.00004 -0.00001 -0.00006 0.00002 -0.00005 0.00000 0.00013 0.00016 0.00009 -0.00002 -0.00007 0.00018 -0.00009 -0.00009 0.00009 -0.00004 -0.00004 0.00013 -0.00005 -0.00008 -0.00001 0.00000 0.00001 0.00001 0.00004 -0.00005 0.00012 -0.00002 -0.00011 -0.00002 0.00008 -0.00003 -0.00001 -0.00038 0.00035 -0.00076 -0.00082 -0.00048 -0.00005 -0.00002 -0.00005 0.00004 0.00001 0.00007 0.00002 0.00001 -0.00004 -0.00005 -0.00002 -0.00002 0.00001 -0.00002 0.00003 0.00004 0.00008 0.00003 0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00005 -0.00003 0.00063 0.00089 0.00093 0.00105 0.00132 0.00135 -0.00005 -0.00008 0.00016 0.00028 -0.00030 -0.00014 -0.00019 -0.00008 -0.00012 0.00001 0.00002 -0.00001 0.00003 0.00003 -0.00001 0.00007 -0.00001 -0.00013 -0.00007 -0.00007 0.00001 0.00006 -0.00004 0.00001 0.00002 -0.00003 -0.00001 0.00004 -0.00004 -0.00001 0.00006 -0.00001 -0.00003 0.00004 0.00000 -0.00001 0.00001 -0.00003 -0.00004 0.00007 -0.00012 -0.00002 0.00009 -0.00004 -0.00009 0.00018 -0.00075 -0.00066 0.00000 0.00007 -0.00014 0.00010 -0.00024 0.00001 -0.00010 -0.00006 -0.00001 0.00003 0.00022 0.00016 -0.00002 -0.00008 0.00003 0.00002 -0.00002 -0.00002 -0.00001 0.00004 0.00005 0.00010 0.00001 -0.00005 0.00002 -0.00004 0.00110 0.00125 0.00125 0.00118 0.00133 0.00132 -0.00016 -0.00016 0.00018 0.00081 -0.00037 -0.00004 -0.00017 -0.00008 0.00002 -0.00002 -0.00001 -0.00005 0.00002 -0.00003 0.00001 0.00002 -0.00001 0.00000 0.00009 0.00002 -0.00002 -0.00001 0.00014 -0.00008 -0.00007 0.00005 -0.00005 0.00000 0.00008 -0.00006 -0.00002 -0.00002 -0.00003 0.00005 0.00001 0.00003 -0.00004 0.00009 -0.00006 -0.00004 -0.00014 0.00005 0.00006 -0.00005 -0.00047 0.00053 -0.00151 -0.00148 -0.00048 0.00002 -0.00017 0.00005 -0.00020 0.00002 -0.00003 -0.00004 0.00000 -0.00001 0.00017 0.00014 -0.00004 -0.00007 0.00001 0.00005 0.00002 0.00006 0.00002 0.00005 0.00005 0.00008 0.00000 -0.00004 -0.00004 -0.00007 0.00173 0.00215 0.00217 0.00223 0.00265 0.00268 3.41474 3.43151 3.47433 3.53087 3.50826 2.70059 2.64587 2.33419 2.66771 2.65939 2.66144 2.66632 2.06671 2.66240 2.06477 2.66309 2.06503 2.93012 2.06539 2.11988 2.05771 2.10280 2.10009 2.08263 2.10038 2.09409 2.07738 2.11172 2.06520 2.10272 2.11525 2.07099 2.10565 2.10655 2.06936 2.08101 2.13281 2.19466 1.89609 2.19216 1.90634 1.91322 1.92153 1.91311 1.88942 1.92001 -1.30842 1.91300 -0.02580 3.13979 0.05249 -3.07530 3.11221 -0.01557 3.07445 -0.06497 0.01187 -3.12755 -3.11996 0.01723 0.00796 -3.13803 -0.00080 3.13922 3.13858 -0.00459 3.14071 0.00324 0.00354 -3.13393 3.13892 -0.00682 -0.00109 3.13635 -3.09406 1.10636 -0.98374 0.07149 -2.01127 2.18182 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000111 0.000030 0.005328 0.000917 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.567869e-07 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 5 6 6 7 8 8 9 10 10 11 11 12 12 14 9 13 15 15 15 8 14 14 9 10 11 12 16 13 17 13 18 15 1.8071 1.816 1.8384 1.868 1.8567 1.4291 1.4002 1.2352 1.4117 1.4073 1.4084 1.411 1.0936 1.4089 1.0926 1.4092 1.0928 1.5506 -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 = -0.0001|-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 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 8 6 6 9 1 1 8 8 8 12 9 9 13 10 10 13 2 2 11 6 6 7 3 3 3 4 4 5 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 14 9 10 10 8 11 11 12 16 16 13 17 17 13 18 18 11 12 12 7 15 15 4 5 14 5 14 14 118.3328 121.459 117.8992 120.4822 120.3181 119.3305 120.3468 119.9794 119.028 120.9925 118.3225 120.4806 121.1964 118.66 120.6466 120.6933 118.5648 119.2314 122.2034 125.7398 108.6414 125.6039 109.233 109.6166 110.0921 109.6161 108.2825 109.9777 -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 = 0.0|-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 D33 14 14 8 8 6 6 10 10 6 6 9 9 1 1 8 8 8 8 16 16 9 9 17 17 10 10 18 18 6 6 6 7 7 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 8 8 14 14 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 9 10 7 15 1 11 1 11 12 16 12 16 13 17 13 17 13 18 13 18 2 12 2 12 2 11 2 11 3 4 5 3 4 -74.8806 109.6913 -1.451 179.8955 3.0168 -176.2045 178.328 -0.8933 176.1548 -3.7204 0.6801 -179.1951 -178.7704 0.9793 0.4586 -179.7917 -0.0465 179.8611 179.8262 -0.2663 179.9483 0.1824 0.2005 -179.5654 179.847 -0.3886 -0.0604 179.7039 -177.3756 63.2671 -56.4887 3.9686 -115.3887 -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|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 305.34939999999995 AuxInfo=1/0/N:12,10,11,13,9,8,14,15,2,1,3,4,5,7,6/E:(11,12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,14.1/rA:18ClClClClClOO1C3C3C3C3C3C3C3CHHH/rB:;;;;;;s6;s1s8;s8;s9;s10;s2s11s12;s6s7;s3s4s5s14;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.387062 0.000000 4.975456 9.373217 0.000000 5.511581 8.571356 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74382 1.22402 0.97479 1.00893 1.09282 0.92650 1.79749 1.78982 1.80156 0.22694 0.22782 0.22712 0.86552 0.76534 0.91151 0.79497 0.64846 0.91654 0.74382 1.22404 0.97438 1.00995 1.08918 0.92525 1.78292 1.80365 1.80235 0.22823 0.22679 0.22744 0.67921 0.94005 0.91752 0.50888 0.94688 0.95396 0.74386 1.22398 0.97478 1.01040 1.09531 0.89481 1.79293 1.80230 1.79291 0.22775 0.22671 0.22768 0.80316 0.92512 0.80336 0.69992 0.87868 0.65589 0.74386 1.22398 0.97461 1.01095 1.09367 0.89791 1.80296 1.78450 1.80067 0.22682 0.22865 0.22689 0.93196 0.69345 0.90393 0.91321 0.47848 0.84959 0.74386 1.22398 0.97467 1.01078 1.09473 0.89794 1.80361 1.79391 1.79060 0.22666 0.22756 0.22797 0.94123 0.81684 0.77305 0.92080 0.68079 0.63101 1.13228 0.85935 0.94401 0.89174 1.00835 1.27079 1.18452 0.16351 0.45009 0.34655 1.13251 0.85910 0.98384 0.83022 1.29589 1.00706 1.09534 0.36851 0.32993 0.19429 1.17434 0.81397 0.76998 0.24456 0.74323 0.94613 0.87919 -0.06122 -0.21673 0.15490 1.17430 0.81391 0.74743 0.64346 0.92532 0.84053 0.85785 0.07136 0.00092 0.23715 1.17435 0.81408 0.75582 0.53573 0.92809 0.91816 0.78616 0.05350 0.15061 0.22417 1.17433 0.81404 0.75025 0.50955 0.90175 0.92825 0.80637 0.00793 0.09868 0.19991 1.17435 0.81411 0.75326 0.50309 0.92296 0.91625 0.79179 0.02474 0.08008 0.20511 1.17437 0.81400 0.75528 0.61188 0.80312 0.95069 0.84708 -0.06416 0.03504 0.22698 1.17450 0.81404 0.80091 0.13109 0.87097 0.76631 0.84943 -0.05660 0.14115 0.07805 1.17439 0.81369 0.69014 1.09313 0.90151 0.82853 0.84674 0.24176 0.18206 0.22271 0.50969 0.21759 0.50701 0.21157 0.51116 0.22419 -1.4551 1.1285 -1.1926 2.1939 -122.0490 -112.0421 -124.1548 -0.5628 -0.3950 -1.6024 -2.6337 7.3732 -4.7395 -0.5628 -0.3950 -1.6024 -100.7845 44.6714 -4.2694 -47.3933 8.5833 3.8746 -37.2067 10.8248 -4.2972 7.0749 -6599.8366 -991.4135 -564.0330 27.0991 60.3383 19.5127 67.8778 25.4393 99.2022 -1200.1934 -1173.4600 -258.1435 8.1246 10.5023 5.8777 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 305.34939999999995 AuxInfo=1/0/N:12,10,11,13,9,8,14,15,2,1,3,4,5,7,6/E:(11,12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,14.1/rA:18ClClClClClOO1C3C3C3C3C3C3C3CHHH/rB:;;;;;;s6;s1s8;s8;s9;s10;s2s11s12;s6s7;s3s4s5s14;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.549692 0.000000 5.417452 9.569743 0.000000 5.853562 8.808691 3.021908 0.000000 4.244402 8.810057 3.019775 3.043936 0.000000 3.089458 6.032911 4.029042 3.076841 3.029633 0.000000 3.424456 6.692541 2.991175 3.719855 3.806581 2.346700 0.000000 2.798914 4.606086 5.210797 4.364823 4.336590 1.429114 2.811739 0.000000 1.807087 4.087885 5.833138 5.537023 4.845068 2.478099 3.282579 1.411679 0.000000 4.112729 4.099464 6.119400 4.770799 5.432402 2.430020 3.719856 1.407299 2.447216 0.000000 2.782529 2.780182 7.155583 6.788988 6.240557 3.761872 4.419529 2.446497 1.408376 2.837182 0.000000 4.635360 2.789819 7.394546 6.175375 6.710313 3.728755 4.757157 2.440451 2.828496 1.410984 2.467215 0.000000 4.086632 1.815961 7.818647 7.031029 7.026353 4.217169 5.019923 2.790136 2.418948 2.425727 1.408896 1.409236 0.000000 3.355299 6.862504 2.782551 2.776868 2.796184 1.400225 1.235240 2.429484 3.194676 3.416611 4.504804 4.666531 5.078993 0.000000 4.412694 8.315713 1.838436 1.868027 1.856683 2.398502 2.481960 3.750086 4.558130 4.651281 5.925978 5.999264 6.509353 1.550552 0.000000 4.959603 4.974926 6.013945 4.226320 5.465958 2.625640 3.975546 2.161064 3.430031 1.093647 3.930581 2.185435 3.427718 3.533806 4.528162 0.000000 2.917555 2.918821 7.799172 7.706035 6.847023 4.650598 5.103414 3.438769 2.176803 3.929799 1.092622 3.457555 2.184842 5.284375 6.680003 5.023179 0.000000 5.728043 2.925821 8.189097 6.739957 7.597511 4.608584 5.617796 3.434731 3.921228 2.181044 3.454207 1.092773 2.179962 5.531760 6.800692 2.531168 4.356795 0.000000 0.7383520 0.1620150 0.1488628 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= 182 182 182 182 182 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= 6786 NPrTT= 32197 LenC2= 5502 LenP2D= 16792. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 5.97D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 181 181 181 182 182 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -2756.05037418557 -2755.84268388128 0.207690304292 -2756.21322708930 -0.370543208022 -2756.15170616274 0.061520926560 -2756.32738234911 -0.175676186373 -2756.33785154682 -0.010469197712 -2756.33946662069 -0.001615073870 -2756.33966485897 -0.000198238277 -2756.33967800287 -0.000013143901 -2756.33967998710 -0.000001984227 -2756.33975300844 -0.000073021342 -2756.33975320164 -0.000000193199 -2756.33975281555 0.000000386097 -2756.33975351070 -0.000000695150 -2756.33975354521 -0.000000034515 -2756.33975354662 -0.000000001413 -2756.33975354661 0.000000000013 -2756.33975354665 -0.000000000041 -2756.33975355 18 2.749271828564e+03 -9.705262950945e+03 2.612851224794e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329245. IVT= 136186 IEndB= 136186 NGot= 939524096 MDV= 753017440 LenX= 753017440 LenY= 752978583 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.72493190e-01 4.43979830e-01 -4.69191520e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 17 17 17 17 17 8 8 6 6 6 6 6 6 6 6 1 1 1 0.019627287 -0.047928069 0.006902045 -0.046677706 -0.000916854 0.003577480 0.034907034 -0.012313381 0.039336406 0.006976576 0.053792997 -0.017513690 0.000509723 -0.039043877 -0.041810695 -0.001133372 0.003186018 -0.009340891 -0.011828190 -0.009293432 0.067850662 -0.001355594 0.005803586 -0.002111920 -0.016622830 0.028616392 -0.006767777 0.001003041 0.000556407 -0.001410437 -0.002579014 -0.003268150 0.002165597 -0.003181761 0.009458101 -0.002061412 0.025456279 -0.000020746 -0.001975057 0.016445123 0.014839565 -0.056367953 -0.021683876 -0.004008852 0.019993310 0.001398336 0.000271398 -0.000563094 -0.000111297 -0.000132815 -0.000007204 -0.001149759 0.000401711 0.000104631 0.067850662 0.021862539 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2756.37206991863 -2756.37209222295 -0.000022304323 -2756.37209156313 0.000000659819 -2756.37209248654 -0.000000923406 -2756.37209254572 -0.000000059182 -2756.37209258633 -0.000000040612 -2756.37209258669 -0.000000000358 -2756.37209258668 0.000000000015 -2756.37209258672 -0.000000000047 -2756.37209259 9 2.747882476627e+03 -9.591840785281e+03 2.557023084326e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329245. IVT= 136186 IEndB= 136186 NGot= 939524096 MDV= 753017440 LenX= 753017440 LenY= 752978583 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= 19306 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 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 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 V V V V V V V V V V V V V V V V -100.741937 -100.741697 -100.741403 -100.734759 -100.727264 -18.861178 -18.817656 -10.104312 -10.091103 -10.015361 -10.006660 -10.000710 -9.958231 -9.956880 -9.953809 -9.220449 -9.220342 -9.219928 -9.213581 -9.206224 -7.047437 -7.047342 -7.046932 -7.039790 -7.032211 -7.032180 -7.031873 -7.031762 -7.031601 -7.031463 -7.031143 -7.025374 -7.024994 -7.018171 -7.017740 -1.069697 -0.997433 -0.879021 -0.853143 -0.817831 -0.785686 -0.782364 -0.781041 -0.723998 -0.711501 -0.663269 -0.602818 -0.595129 -0.550581 -0.499840 -0.489199 -0.476512 -0.461119 -0.460396 -0.442794 -0.429788 -0.425137 -0.412030 -0.405442 -0.384299 -0.372038 -0.367294 -0.337414 -0.324769 -0.323936 -0.314974 -0.310328 -0.304209 -0.299143 -0.297326 -0.294948 -0.290659 -0.281834 -0.274106 -0.260205 -0.245354 -0.124519 -0.107776 -0.083491 -0.079616 -0.065550 -0.056469 -0.021186 -0.019115 0.040360 0.054635 0.093759 0.112362 0.117413 0.131523 0.155175 0.166219 0.185431 0.201357 0.214214 0.247994 0.255865 0.259187 0.274917 0.299834 0.311170 0.313856 0.318193 0.322086 0.341817 0.344312 0.345004 0.357804 0.361064 0.376140 0.381657 0.395259 0.407106 0.417919 0.426131 0.456312 0.479767 0.484765 0.515030 0.538799 0.545999 0.559098 0.570676 0.580375 0.587870 0.600623 0.602765 0.615028 0.637355 0.654768 0.667486 0.672328 0.693490 0.699050 0.706222 0.708457 0.715356 0.738237 0.754148 0.757969 0.796697 0.804660 0.839947 0.850431 0.854810 0.893282 0.909551 0.918516 0.931434 0.971217 0.996238 1.004910 1.041229 1.054430 1.138494 1.164052 1.197488 1.260468 1.384507 1.634968 1.713143 5.832089 5.834056 5.846008 5.852509 5.856074 5.862539 5.871454 5.872884 5.878484 5.879276 5.883152 5.883606 5.886140 5.887902 5.909486 8.541743 8.662249 8.708480 8.756008 8.854385 22.219969 22.313601 22.453832 22.480152 22.531058 22.586256 22.633057 22.728740 41.479943 41.499057 217.412021 217.539419 217.593504 217.651828 217.768189 137.016950 137.016885 137.016933 137.016840 137.016880 29.114687 29.116220 15.960703 15.957406 15.956223 15.955449 15.956679 15.954042 15.954625 15.955065 21.398485 21.398355 21.398471 21.398423 21.398151 20.477830 20.478328 20.478149 20.478804 20.478854 20.498198 20.498316 20.498758 20.498283 20.498891 20.498866 20.498151 20.498125 20.497742 20.497857 2.500162 2.812758 2.266170 1.894101 2.565709 2.666699 3.145396 2.882410 2.134745 2.069108 2.320835 1.569708 2.257643 1.791927 1.997951 1.489347 1.852439 1.929918 2.098889 1.629011 2.210805 1.594462 1.908413 1.784916 1.770588 1.892025 1.698470 1.882150 2.269357 2.294370 2.377570 2.348805 2.039075 2.425138 2.474521 2.516190 2.435723 2.645390 2.581889 1.671386 1.912440 2.529850 3.067996 1.491094 1.801023 2.656416 2.747980 2.795637 2.637629 2.614552 2.068695 1.701759 2.162126 1.375462 1.552856 1.970649 1.473651 1.257867 1.500077 2.095166 1.484069 1.641679 1.543284 1.931020 1.444957 1.838829 1.677518 1.625544 2.003140 2.029312 1.711990 2.114383 1.942944 1.944576 1.828501 1.838077 1.907982 2.407102 1.844720 1.803250 3.124186 2.274546 2.336388 3.022250 2.974805 3.024401 3.070228 3.101535 2.670798 2.394425 3.052021 2.359439 3.262738 2.968503 2.948455 3.080947 3.030424 2.869226 2.981329 2.986390 3.129485 2.933040 3.071482 2.958777 2.932910 2.943782 2.932932 3.217933 2.929868 2.943200 2.982014 3.168900 3.047449 2.968973 3.145542 3.556428 3.229139 3.477316 3.324403 2.962605 3.466909 3.528122 2.999850 3.034193 5.144540 5.426096 16.520976 16.523194 16.521944 16.519141 16.543670 16.520865 16.526802 16.526112 16.565019 16.530787 16.556991 16.528761 16.563567 16.562789 16.516574 34.743774 34.775451 34.803643 34.839859 34.906670 57.405264 57.407840 57.400674 57.386562 57.407309 57.394631 57.395960 57.383842 105.845623 105.841665 561.636518 561.775698 561.835181 561.886109 562.017463 2.747882476627D+03 PT1290.900S 2017-11-19T12:11:50.000+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 Cl Cl O O C C C C C C C C H H H 0.056032 0.015504 0.220443 0.213918 0.219998 -0.251187 -0.096673 0.551646 -0.312210 -0.340673 -0.191051 -0.185734 -0.154274 0.430139 -0.994667 0.272720 0.281414 0.264656 0.00000 -18.86118 -18.81766 -10.10431 -10.09110 -10.01536 -10.00666 -10.00071 -9.95823 -9.95688 -9.95381 -9.22045 -9.22034 -9.21993 -9.21358 -9.20622 -7.04744 -7.04734 -7.04693 -7.03979 -7.03221 -7.03218 -7.03187 -7.03176 -7.03160 -7.03146 -7.03114 -7.02537 -7.02499 -7.01817 -7.01774 -1.06970 -0.99743 -0.87902 -0.85314 -0.81783 -0.78569 -0.78236 -0.78104 -0.72400 -0.71150 -0.66327 -0.60282 -0.59513 -0.55058 -0.49984 -0.48920 -0.47651 -0.46112 -0.46040 -0.44279 -0.42979 -0.42514 -0.41203 -0.40544 -0.38430 -0.37204 -0.36729 -0.33741 -0.32477 -0.32394 -0.31497 -0.31033 -0.30421 -0.29914 -0.29733 -0.29495 -0.29066 -0.28183 -0.27411 -0.26020 -0.24535 -0.12452 -0.10778 -0.08349 -0.07962 -0.06555 -0.05647 -0.02119 -0.01912 0.04036 0.05464 0.09376 0.11236 0.11741 0.13152 0.15517 0.16622 0.18543 0.20136 0.21421 0.24799 0.25586 0.25919 0.27492 0.29983 0.31117 0.31386 0.31819 0.32209 0.34182 0.34431 0.34500 0.35780 0.36106 0.37614 0.38166 0.39526 0.40711 0.41792 0.42613 0.45631 0.47977 0.48477 0.51503 0.53880 0.54600 0.55910 0.57068 0.58037 0.58787 0.60062 0.60277 0.61503 0.63736 0.65477 0.66749 0.67233 0.69349 0.69905 0.70622 0.70846 0.71536 0.73824 0.75415 0.75797 0.79670 0.80466 0.83995 0.85043 0.85481 0.89328 0.90955 0.91852 0.93143 0.97122 0.99624 1.00491 1.04123 1.05443 1.13849 1.16405 1.19749 1.26047 1.38451 1.63497 1.71314 5.83209 5.83406 5.84601 5.85251 5.85607 5.86254 5.87145 5.87288 5.87848 5.87928 5.88315 5.88361 5.88614 5.88790 5.90949 8.54174 8.66225 8.70848 8.75601 8.85438 22.21997 22.31360 22.45383 22.48015 22.53106 22.58626 22.63306 22.72874 41.47994 41.49906 217.41202 217.53942 217.59350 217.65183 217.76819 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.74194 -100.74170 -100.74140 -100.73476 -100.72726 -18.86118 -18.81766 -10.10431 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74385 1.22399 0.97504 1.00954 1.09449 0.92817 1.79828 1.78647 1.80237 0.22731 0.22854 0.22744 0.87002 0.71679 0.91725 0.85162 0.64064 0.95186 0.74384 1.22401 0.97472 1.01024 1.09128 0.92786 1.78162 1.80349 1.80225 0.22886 0.22709 0.22773 0.65562 0.93441 0.91282 0.55067 0.96273 0.96573 0.74388 1.22395 0.97511 1.01068 1.10083 0.90303 1.79347 1.80296 1.78992 0.22794 0.22695 0.22834 0.80665 0.93002 0.76011 0.74943 0.91851 0.64928 0.74388 1.22395 0.97498 1.01119 1.09758 0.90938 1.80282 1.78504 1.79840 0.22722 0.22905 0.22758 0.92525 0.69435 0.86903 0.94287 0.57400 0.84269 0.74389 1.22395 0.97504 1.01104 1.09939 0.90795 1.80326 1.78989 1.79308 0.22703 0.22841 0.22810 0.93265 0.75900 0.80013 0.94034 0.66207 0.73662 1.13234 0.85930 0.94810 0.90336 0.99153 1.27850 1.16527 0.17464 0.46168 0.34263 1.13259 0.85903 0.98779 0.85075 1.29344 0.99207 1.07402 0.38822 0.34653 0.20805 1.17439 0.81401 0.76851 0.28481 0.73574 0.94227 0.86879 -0.05616 -0.23561 0.16547 1.17445 0.81391 0.74270 0.70291 0.90664 0.80160 0.84281 0.06561 -0.02304 0.23814 1.17438 0.81409 0.75665 0.53900 0.92007 0.91798 0.78097 0.05486 0.13128 0.22892 1.17435 0.81406 0.75272 0.52177 0.89528 0.93262 0.79713 0.01320 0.08739 0.20726 1.17438 0.81413 0.75472 0.51625 0.91035 0.92478 0.78255 0.02125 0.08820 0.20667 1.17450 0.81401 0.75147 0.65053 0.76280 0.94250 0.83009 -0.04166 -0.00518 0.22805 1.17461 0.81410 0.80532 0.16459 0.85807 0.74699 0.83522 -0.06461 0.15569 0.06330 1.17480 0.81365 0.70235 1.07754 0.85830 0.76301 0.77971 0.18833 0.18205 0.19745 0.50806 0.22288 0.50545 0.20810 0.50933 0.22269 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl Cl Cl Cl O O C C C C C C C C H H H 0.006324 -0.024971 0.158933 0.120728 0.138158 -0.257364 -0.132509 0.537799 -0.265739 -0.318203 -0.195791 -0.193272 -0.107114 0.446714 -0.737185 0.269061 0.286453 0.267978 0.00000 -5.68338704e-01 4.88566975e-01 -4.69235914e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4446 1.2418 -1.1927 2.2475 -122.9531 -112.1621 -125.0953 -0.9422 0.2234 -2.1790 -2.8829 7.9081 -5.0252 -0.9422 0.2234 -2.1790 -98.1544 47.2992 -2.6137 -49.0806 7.0157 6.1020 -36.0731 10.5304 -4.7951 5.7481 -6973.2825 -1122.4480 -586.9916 11.4981 87.6469 -9.1922 37.1324 48.1306 61.4028 -1276.3253 -1231.1095 -286.3646 0.9838 9.4135 -0.4728 0 -2756.3720926 4.756E-9 4.44E-5 -2.1433942,5.8794869,-3.7360927,-0.7005388,0.166121,-1.6200306 C01 [X(C8H3Cl5O2)] -0.5683387 0.488567 -0.4692359 @ -0.000043971 0.000006251 -0.000016413 0.000044282 0.000003947 -0.000013985 0.000065247 -0.000011744 0.000082402 0.000022165 0.000100151 -0.000030708 0.000010067 0.000047754 0.000040540 0.000015789 0.000032099 0.000080355 0.000034574 0.000020252 -0.000087168 0.000041696 -0.000026522 -0.000020742 0.000014440 -0.000012740 0.000006200 -0.000032017 -0.000000700 0.000003141 -0.000012481 0.000006799 -0.000008909 0.000017165 0.000012742 -0.000004872 -0.000032871 -0.000018343 0.000004212 -0.000034074 -0.000000351 0.000040752 -0.000131859 -0.000164961 -0.000064243 0.000011136 0.000004156 0.000003904 0.000001542 0.000000980 -0.000010778 0.000009172 0.000000231 -0.000003689 305.34939999999995 AuxInfo=1/0/N:12,10,11,13,9,8,14,15,2,1,3,4,5,7,6/E:(11,12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,14.1/rA:18ClClClClClOO1C3C3C3C3C3C3C3CHHH/rB:;;;;;;s6;s1s8;s8;s9;s10;s2s11s12;s6s7;s3s4s5s14;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000211578 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C8H3Cl5O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 305.34939999999995 0 1 AuxInfo=1/0/N:12,10,11,13,9,8,14,15,2,1,3,4,5,7,6/E:(11,12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,14.1/rA:18ClClClClClOO1C3C3C3C3C3C3C3CHHH/rB:;;;;;;s6;s1s8;s8;s9;s10;s2s11s12;s6s7;s3s4s5s14;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13547.inp" -scrdir="/scratch/" chk=000211578-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000211578 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 35 35 35 16 16 12 12 12 12 12 12 12 12 1 1 1 34.9688527 34.9688527 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 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 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| 0.000197 0.000062 0.047512 0.016607 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.104488e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1530.5631065614 196 432 196 76 76 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 0 305.34939999999995 AuxInfo=1/0/N:12,10,11,13,9,8,14,15,2,1,3,4,5,7,6/E:(11,12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,14.1/rA:18ClClClClClOO1C3C3C3C3C3C3C3CHHH/rB:;;;;;;s6;s1s8;s8;s9;s10;s2s11s12;s6s7;s3s4s5s14;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.549692 0.000000 5.417453 9.569744 0.000000 5.853562 8.808690 3.021908 0.000000 4.244403 8.810057 3.019776 3.043936 0.000000 3.089459 6.032911 4.029043 3.076840 3.029634 0.000000 3.424456 6.692541 2.991175 3.719854 3.806581 2.346699 0.000000 2.798914 4.606086 5.210798 4.364822 4.336590 1.429114 2.811739 0.000000 1.807087 4.087885 5.833139 5.537022 4.845069 2.478099 3.282579 1.411679 0.000000 4.112730 4.099464 6.119401 4.770799 5.432402 2.430020 3.719856 1.407299 2.447217 0.000000 2.782529 2.780182 7.155584 6.788987 6.240557 3.761873 4.419529 2.446497 1.408376 2.837182 0.000000 4.635361 2.789818 7.394547 6.175375 6.710313 3.728756 4.757157 2.440452 2.828496 1.410984 2.467215 0.000000 4.086632 1.815962 7.818647 7.031028 7.026353 4.217168 5.019922 2.790136 2.418948 2.425726 1.408896 1.409235 0.000000 3.355300 6.862504 2.782551 2.776867 2.796185 1.400225 1.235240 2.429484 3.194677 3.416612 4.504804 4.666531 5.078993 0.000000 4.412695 8.315712 1.838437 1.868026 1.856683 2.398501 2.481960 3.750085 4.558129 4.651281 5.925977 5.999264 6.509352 1.550551 0.000000 4.959603 4.974925 6.013946 4.226320 5.465959 2.625640 3.975545 2.161064 3.430031 1.093647 3.930581 2.185435 3.427717 3.533806 4.528162 0.000000 2.917554 2.918822 7.799172 7.706035 6.847024 4.650598 5.103414 3.438769 2.176803 3.929799 1.092622 3.457555 2.184843 5.284376 6.680002 5.023179 0.000000 5.728043 2.925820 8.189098 6.739957 7.597512 4.608584 5.617796 3.434732 3.921228 2.181044 3.454207 1.092773 2.179961 5.531760 6.800692 2.531168 4.356794 0.000000 C8H3Cl5O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 305.34939999999995 AuxInfo=1/0/N:12,10,11,13,9,8,14,15,2,1,3,4,5,7,6/E:(11,12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,14.1/rA:18ClClClClClOO1C3C3C3C3C3C3C3CHHH/rB:;;;;;;s6;s1s8;s8;s9;s10;s2s11s12;s6s7;s3s4s5s14;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;; 0.7383519 0.1620150 0.1488628 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= 6786 NPrTT= 32197 LenC2= 5502 LenP2D= 16792. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 5.97D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 181 182 182 182 182 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -2756.08276965802 -2754.81897971740 1.263789940614 -2755.73513565840 -0.916155940994 -2756.33379013014 -0.598654471740 -2756.30161390574 0.032176224393 -2756.35342906469 -0.051815158948 -2756.37079677667 -0.017367711980 -2756.37180704082 -0.001010264147 -2756.37191880999 -0.000111769169 -2756.37193845184 -0.000019641851 -2756.37206899219 -0.000130540356 -2756.37206897240 0.000000019795 -2756.37206917194 -0.000000199545 -2756.37206957278 -0.000000400836 -2756.37206963937 -0.000000066593 -2756.37206964300 -0.000000003631 -2756.37206964327 -0.000000000262 -2756.37206964340 -0.000000000132 -2756.37206964334 0.000000000053 -2756.37206964 19 2.747882356679e+03 -9.591840334857e+03 2.557022801974e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329557. IVT= 136498 IEndB= 136498 NGot= 939524096 MDV= 753017128 LenX= 753017128 LenY= 752978271 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= 19306 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= 939523716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190198922. 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= 19306 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= 1.60D-14 1.75D-09 XBig12= 2.96D+02 8.00D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 1.60D-14 1.75D-09 XBig12= 9.31D+01 1.81D+00. 54 vectors produced by pass 2 Test12= 1.60D-14 1.75D-09 XBig12= 8.99D-01 1.72D-01. 54 vectors produced by pass 3 Test12= 1.60D-14 1.75D-09 XBig12= 2.82D-03 5.23D-03. 54 vectors produced by pass 4 Test12= 1.60D-14 1.75D-09 XBig12= 1.63D-06 1.84D-04. 21 vectors produced by pass 5 Test12= 1.60D-14 1.75D-09 XBig12= 5.21D-10 1.95D-06. 3 vectors produced by pass 6 Test12= 1.60D-14 1.75D-09 XBig12= 1.07D-13 3.70D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 294 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 187.851 -12.080 138.998 -0.400 3.102 88.814 299.097 -23.680 289.334 4.193 14.057 183.154 (Enter /mnt/data/applications/G09/g09/l716.exe) PT856.500S 2017-11-19T12:15:32.000+01:00 -100.74195 -100.74171 -100.74141 -100.73476 -100.72725 -18.86118 -18.81767 -10.10432 -10.09111 -10.01536 -10.00665 -10.00071 -9.95823 -9.95688 -9.95381 -9.22046 -9.22035 -9.21994 -9.21358 -9.20622 -7.04745 -7.04735 -7.04694 -7.03979 -7.03220 -7.03219 -7.03189 -7.03177 -7.03161 -7.03148 -7.03115 -7.02537 -7.02499 -7.01816 -7.01773 -1.06970 -0.99744 -0.87903 -0.85314 -0.81783 -0.78569 -0.78237 -0.78104 -0.72400 -0.71150 -0.66327 -0.60282 -0.59513 -0.55058 -0.49984 -0.48920 -0.47651 -0.46112 -0.46040 -0.44279 -0.42979 -0.42514 -0.41203 -0.40545 -0.38430 -0.37204 -0.36729 -0.33741 -0.32477 -0.32394 -0.31498 -0.31033 -0.30421 -0.29914 -0.29733 -0.29495 -0.29066 -0.28184 -0.27411 -0.26021 -0.24535 -0.12452 -0.10778 -0.08349 -0.07961 -0.06555 -0.05647 -0.02118 -0.01912 0.04036 0.05464 0.09376 0.11236 0.11742 0.13153 0.15517 0.16620 0.18542 0.20136 0.21422 0.24796 0.25586 0.25918 0.27492 0.29983 0.31117 0.31387 0.31817 0.32208 0.34181 0.34427 0.34499 0.35781 0.36107 0.37614 0.38166 0.39524 0.40709 0.41795 0.42611 0.45632 0.47980 0.48480 0.51503 0.53881 0.54600 0.55911 0.57068 0.58040 0.58786 0.60061 0.60276 0.61504 0.63735 0.65479 0.66749 0.67232 0.69350 0.69908 0.70621 0.70848 0.71535 0.73824 0.75417 0.75798 0.79671 0.80468 0.83998 0.85044 0.85483 0.89328 0.90953 0.91851 0.93143 0.97121 0.99622 1.00494 1.04121 1.05441 1.13849 1.16405 1.19752 1.26047 1.38453 1.63498 1.71317 5.83214 5.83406 5.84602 5.85253 5.85608 5.86252 5.87147 5.87290 5.87850 5.87931 5.88314 5.88362 5.88615 5.88792 5.90950 8.54173 8.66223 8.70848 8.75602 8.85439 22.21997 22.31359 22.45383 22.48015 22.53106 22.58626 22.63306 22.72874 41.47993 41.49906 217.41201 217.53941 217.59349 217.65183 217.76819 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 Cl Cl O O C C C C C C C C H H H 0.006296 -0.024974 0.158987 0.120780 0.138170 -0.257355 -0.132474 0.537833 -0.265501 -0.318379 -0.195842 -0.193281 -0.107083 0.446566 -0.737268 0.269095 0.286451 0.267978 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl Cl Cl Cl O O C C C C C C C C 0.006296 -0.024974 0.158987 0.120780 0.138170 -0.257355 -0.132474 0.537833 -0.265501 -0.049284 0.090609 0.074697 -0.107083 0.446566 -0.737268 0.00000 5.57697304e-01 -5.68065266e-01 -3.84932427e-01 1.87851187e+02 -1.20800471e+01 1.38998103e+02 -3.99925618e-01 3.10225173e+00 8.88138404e+01 -4.6012 -0.0042 -0.0034 -0.0027 1.3039 5.0197 16.3188 31.3614 42.0028 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 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