Gaussian 09 GINC-KIMIK2028 CBGUSER 000080943 EM64L-G09RevD.01 11-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 239.65649999999988 0 1 AuxInfo=1/0/N:15,16,10,12,13,9,11,14,5,4,7,6,8,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:23ClSO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s2s4;s2s5;s3s4s5;s4;s5;s6;s7;s9;s1s11s13;s10;s12s15;s9;s10;s11;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13935.inp" -scrdir="/scratch/" chk=000080943.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000080943 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 32 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 R19 R20 R21 R22 R23 R24 R25 1 2 2 3 4 4 4 5 5 5 6 7 9 9 10 10 11 11 12 12 13 13 15 15 16 14 6 7 8 6 8 9 7 8 10 11 12 13 17 15 18 14 19 16 20 14 21 16 22 23 1.7208 1.7719 1.7719 1.2281 1.3972 1.482 1.4063 1.3972 1.4821 1.4062 1.4055 1.4056 1.3941 1.0873 1.3941 1.0873 1.3947 1.0896 1.3948 1.0886 1.3886 1.0869 1.3886 1.086 1.0859 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 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 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 6 6 6 8 7 7 8 2 2 4 2 2 5 3 3 4 4 4 13 5 5 15 6 6 14 7 7 16 9 9 14 1 1 11 10 10 16 12 12 15 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 7 8 9 9 8 10 10 4 11 11 5 12 12 4 5 5 13 17 17 15 18 18 14 19 19 16 20 20 14 21 21 11 13 13 16 22 22 15 23 23 103.4039 122.5896 119.6707 117.7397 122.58 119.6766 117.7434 124.1389 116.8778 118.9777 124.1454 116.8779 118.971 118.9856 118.9772 122.0353 120.7023 121.2863 118.011 120.7072 121.2956 117.9967 121.062 119.9322 119.0057 121.0643 120.754 118.1816 119.7982 119.2446 120.9573 120.1012 120.1096 119.7891 119.7948 120.0579 120.1472 119.7859 120.0525 120.1615 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|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 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 7 7 6 6 8 8 9 9 6 6 9 9 6 6 8 8 8 8 10 10 7 7 10 10 7 7 8 8 2 2 4 4 2 2 5 5 4 4 17 17 5 5 18 18 6 6 19 19 7 7 20 20 9 9 21 21 10 10 22 22 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 6 6 7 7 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 14 14 14 14 16 16 16 16 4 11 5 12 2 11 2 11 3 5 3 5 13 17 13 17 2 12 2 12 3 4 3 4 15 18 15 18 14 19 14 19 16 20 16 20 14 21 14 21 16 22 16 22 1 13 1 13 15 23 15 23 1 11 1 11 12 23 12 23 8.0601 -172.8088 -8.0709 172.8156 -0.8365 -179.9506 179.1112 -0.0029 171.9191 -8.5809 -8.0296 171.4704 0.0901 179.843 -179.9597 -0.2067 0.8579 179.9541 -179.0945 0.0016 -171.9305 8.5695 8.0228 -171.4772 -0.0832 -179.8377 179.9621 0.2076 -179.2796 0.6308 -0.1017 179.8087 179.26 -0.6431 0.0986 -179.8045 -0.0734 179.926 -179.8342 0.1652 0.0651 -179.9131 179.8276 -0.1506 179.9733 0.1193 0.0621 -179.7919 -0.1175 179.9735 179.788 -0.121 -179.8848 -0.0308 0.1158 179.9698 0.0347 179.9436 -179.9871 -0.0782 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|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-06 135 138 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 23 23 23 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= 7021 NPrTT= 35335 LenC2= 6209 LenP2D= 20550. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 4.95D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00472 0.01395 0.01615 0.01757 0.01824 0.01894 0.02027 0.02077 0.02083 0.02085 0.02089 0.02091 0.02103 0.02184 0.02188 0.02189 0.02196 0.02210 0.02317 0.04259 0.12487 0.15980 0.16000 0.16000 0.16001 0.16008 0.16061 0.19506 0.22040 0.22590 0.22699 0.24396 0.24545 0.24977 0.24999 0.25008 0.25063 0.25149 0.25903 0.28243 0.30563 0.33967 0.34371 0.34883 0.35011 0.35117 0.35128 0.35211 0.35290 0.35361 0.40102 0.41272 0.41433 0.42009 0.44504 0.45059 0.45642 0.45762 0.46119 0.46721 0.47124 0.49003 0.87573 RFO step: Lambda=-1.10119942D-07. 1 2 0.00023846 0.00000006 0.00000322 0.00000322 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 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 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 3.43540 3.42821 3.43652 2.41197 2.68790 2.82111 2.69415 2.68679 2.82113 2.69485 2.68171 2.68043 2.64805 2.06846 2.64950 2.06870 2.64773 2.06735 2.65758 2.07018 2.67290 2.06524 2.68307 2.06850 2.06965 1.78921 2.17986 2.05905 2.04427 2.17815 2.05944 2.04560 2.16068 2.01039 2.11212 2.16071 2.01276 2.10971 2.09061 2.09482 2.09775 2.12920 2.03918 2.11481 2.11997 2.03706 2.12616 2.07104 2.10894 2.10321 2.09220 2.09360 2.09739 2.06197 2.11729 2.10393 2.07305 2.07713 2.13300 2.08805 2.09851 2.09662 2.09700 2.08644 2.09975 -0.00047 -3.14137 0.00041 3.14154 0.00041 3.14126 -3.14107 -0.00021 3.14108 -0.00017 -0.00062 3.14131 0.00005 -3.14157 -3.14144 0.00013 -0.00028 -3.14138 3.14128 0.00017 -3.14115 0.00010 0.00048 -3.14145 0.00001 3.14159 3.14157 -0.00004 3.14112 -0.00058 0.00020 -3.14150 -3.14141 0.00028 -0.00027 3.14143 0.00012 3.14151 -3.14145 -0.00006 -0.00010 -3.14153 3.14151 0.00008 3.14148 -0.00003 0.00000 -3.14151 0.00018 -3.14143 -3.14152 0.00006 3.14155 -0.00013 0.00015 -3.14153 0.00000 -3.14158 3.14143 -0.00015 -0.00006 0.00000 0.00001 0.00003 0.00008 0.00005 -0.00003 0.00009 0.00007 -0.00003 -0.00001 0.00001 0.00003 0.00001 0.00006 0.00001 0.00005 0.00002 0.00003 0.00001 0.00007 0.00001 0.00003 0.00001 0.00002 0.00000 0.00003 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00003 -0.00005 0.00003 -0.00002 -0.00001 0.00002 -0.00002 0.00001 0.00003 -0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00003 -0.00004 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00025 -0.00006 -0.00008 -0.00006 0.00003 0.00006 -0.00004 0.00003 0.00008 -0.00004 -0.00002 0.00000 0.00002 -0.00001 0.00004 -0.00001 0.00006 0.00002 0.00003 0.00001 0.00002 0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00004 -0.00001 0.00000 0.00004 -0.00004 0.00001 0.00003 -0.00004 0.00001 0.00002 -0.00004 -0.00002 0.00011 -0.00009 -0.00001 0.00010 -0.00009 0.00009 -0.00004 -0.00005 0.00002 0.00001 -0.00004 0.00007 -0.00008 0.00001 0.00005 0.00007 -0.00013 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00086 0.00047 -0.00085 -0.00051 -0.00005 0.00035 -0.00023 0.00017 -0.00067 -0.00097 -0.00048 -0.00079 -0.00006 0.00009 -0.00023 -0.00008 0.00004 -0.00032 0.00019 -0.00017 0.00067 0.00098 0.00053 0.00083 0.00005 -0.00006 0.00018 0.00007 0.00024 0.00027 -0.00013 -0.00010 -0.00017 -0.00024 0.00016 0.00009 -0.00009 0.00001 -0.00024 -0.00014 0.00009 0.00000 0.00020 0.00011 0.00010 -0.00002 0.00007 -0.00005 -0.00001 -0.00010 0.00005 -0.00003 0.00001 0.00013 -0.00009 0.00003 -0.00011 -0.00002 -0.00002 0.00007 -0.00005 0.00002 0.00004 0.00006 0.00014 0.00011 -0.00005 0.00015 0.00015 -0.00006 -0.00001 0.00002 0.00004 0.00003 0.00008 0.00004 0.00005 0.00003 0.00004 0.00003 0.00011 0.00002 0.00007 0.00001 0.00004 -0.00002 0.00010 -0.00007 -0.00003 0.00008 -0.00002 -0.00006 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00007 0.00011 -0.00018 0.00010 -0.00013 0.00003 0.00007 -0.00017 0.00010 0.00008 -0.00007 -0.00001 0.00001 -0.00010 0.00009 -0.00003 0.00004 -0.00001 0.00001 0.00006 -0.00008 -0.00007 0.00001 0.00006 0.00003 -0.00006 0.00003 -0.00039 -0.00080 0.00041 0.00064 -0.00022 0.00021 -0.00028 0.00015 0.00082 0.00091 0.00089 0.00097 0.00002 0.00000 -0.00003 -0.00006 0.00017 -0.00007 0.00022 -0.00002 -0.00080 -0.00088 -0.00085 -0.00093 -0.00007 0.00001 -0.00002 0.00006 0.00020 0.00031 -0.00020 -0.00009 -0.00012 -0.00017 0.00010 0.00005 -0.00014 0.00002 -0.00011 0.00005 0.00007 -0.00003 -0.00002 -0.00011 0.00015 0.00008 0.00004 -0.00003 -0.00011 -0.00005 -0.00005 0.00001 0.00002 0.00009 -0.00014 -0.00007 0.00002 -0.00004 0.00011 0.00005 -0.00030 -0.00004 -0.00003 0.00000 0.00017 0.00016 -0.00008 0.00018 0.00023 -0.00010 -0.00003 0.00002 0.00007 0.00003 0.00013 0.00003 0.00012 0.00005 0.00007 0.00004 0.00013 0.00004 0.00006 0.00002 0.00004 0.00000 0.00009 -0.00006 -0.00004 0.00006 0.00002 -0.00007 0.00002 0.00003 -0.00004 0.00003 0.00003 -0.00007 0.00008 0.00013 -0.00020 0.00009 -0.00002 -0.00007 0.00007 -0.00008 0.00001 0.00017 -0.00010 -0.00007 0.00003 -0.00009 0.00005 0.00005 -0.00004 0.00000 0.00007 0.00013 -0.00020 -0.00008 -0.00001 0.00009 0.00003 -0.00007 0.00004 0.00046 -0.00033 -0.00044 0.00013 -0.00027 0.00057 -0.00052 0.00032 0.00016 -0.00007 0.00040 0.00018 -0.00003 0.00009 -0.00026 -0.00014 0.00021 -0.00038 0.00041 -0.00019 -0.00013 0.00010 -0.00032 -0.00010 -0.00002 -0.00005 0.00016 0.00013 0.00044 0.00058 -0.00033 -0.00019 -0.00029 -0.00041 0.00026 0.00013 -0.00023 0.00003 -0.00036 -0.00010 0.00015 -0.00002 0.00018 0.00000 0.00025 0.00006 0.00011 -0.00009 -0.00012 -0.00014 0.00000 -0.00002 0.00003 0.00022 -0.00023 -0.00004 -0.00008 -0.00006 0.00010 0.00012 3.43511 3.42817 3.43649 2.41198 2.68807 2.82128 2.69407 2.68697 2.82135 2.69475 2.68169 2.68045 2.64812 2.06849 2.64962 2.06874 2.64785 2.06741 2.65765 2.07022 2.67303 2.06528 2.68313 2.06852 2.06969 1.78922 2.17996 2.05899 2.04424 2.17820 2.05946 2.04552 2.16070 2.01041 2.11207 2.16075 2.01280 2.10964 2.09069 2.09495 2.09755 2.12929 2.03915 2.11474 2.12004 2.03698 2.12617 2.07121 2.10883 2.10315 2.09223 2.09351 2.09744 2.06202 2.11724 2.10393 2.07312 2.07727 2.13280 2.08797 2.09851 2.09671 2.09703 2.08636 2.09979 -0.00001 3.14149 -0.00003 -3.14152 0.00014 -3.14135 -3.14159 0.00011 3.14124 -0.00024 -0.00022 3.14149 0.00002 -3.14148 3.14149 -0.00001 -0.00007 3.14142 -3.14150 -0.00002 -3.14127 0.00020 0.00016 -3.14155 -0.00001 3.14154 -3.14145 0.00009 3.14156 0.00000 -0.00013 3.14150 3.14149 -0.00013 -0.00001 3.14156 -0.00011 3.14154 3.14138 -0.00015 0.00005 -3.14156 -3.14149 0.00009 -3.14145 0.00003 0.00010 3.14159 0.00006 -3.14157 -3.14151 0.00004 3.14157 0.00009 -0.00008 -3.14157 -0.00008 3.14155 3.14153 -0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000085 0.000022 0.001075 0.000238 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.300952e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 2 3 4 4 4 5 5 5 6 7 9 9 10 10 11 11 12 12 13 13 15 15 16 14 6 7 8 6 8 9 7 8 10 11 12 13 17 15 18 14 19 16 20 14 21 16 22 23 1.8179 1.8141 1.8185 1.2764 1.4224 1.4929 1.4257 1.4218 1.4929 1.4261 1.4191 1.4184 1.4013 1.0946 1.4021 1.0947 1.4011 1.094 1.4063 1.0955 1.4144 1.0929 1.4198 1.0946 1.0952 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 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 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 6 6 6 8 7 7 8 2 2 4 2 2 5 3 3 4 4 4 13 5 5 15 6 6 14 7 7 16 9 9 14 1 1 11 10 10 16 12 12 15 2 4 4 4 5 5 5 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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 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 7 7 6 6 8 8 9 9 6 6 9 9 6 6 8 8 8 8 10 10 7 7 10 10 7 7 8 8 2 2 4 4 2 2 5 5 4 4 17 17 5 5 18 18 6 6 19 19 7 7 20 20 9 9 21 21 10 10 22 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 6 6 7 7 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 14 14 14 14 16 16 16 4 11 5 12 2 11 2 11 3 5 3 5 13 17 13 17 2 12 2 12 3 4 3 4 15 18 15 18 14 19 14 19 16 20 16 20 14 21 14 21 16 22 16 22 1 13 1 13 15 23 15 23 1 11 1 11 12 23 12 -0.0269 180.013 0.0234 -180.0032 0.0234 -180.0188 -179.9701 -0.0123 179.9707 -0.0097 -0.0358 179.9838 0.0028 -179.9986 180.0088 0.0074 -0.016 180.012 -180.0182 0.0098 -179.9745 0.0059 0.0276 -179.992 0.0008 179.9997 -180.0012 -0.0023 179.973 -0.0332 0.0117 180.0055 180.0103 0.0163 -0.0154 179.9906 0.0068 179.9954 180.0083 -0.0032 -0.0057 -179.9964 -180.0046 0.0047 -180.0064 -0.0016 -0.0002 180.0046 0.0103 -179.9905 -179.9957 0.0035 179.9973 -0.0075 0.0086 -179.9962 0.0002 180.001 179.9909 -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|-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 0 0 0 0 0 239.65649999999988 AuxInfo=1/0/N:15,16,10,12,13,9,11,14,5,4,7,6,8,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:23ClSO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s2s4;s2s5;s3s4s5;s4;s5;s6;s7;s9;s1s11s13;s10;s12s15;s9;s10;s11;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.397584 0.000000 6.648543 4.417845 0.000000 4.522903 2.805415 2.338457 0.000000 6.945417 2.805513 2.338440 2.592835 0.000000 4.018495 1.771895 3.612587 1.397170 3.027161 0.000000 6.778475 1.771907 3.612529 3.026991 1.397174 2.781166 0.000000 6.003440 3.197268 1.228107 1.481964 1.482058 2.525624 2.525595 0.000000 3.993968 4.094031 2.741742 1.406268 3.842197 2.423814 4.425819 2.472623 0.000000 8.293671 4.094072 2.741702 3.842150 1.406193 4.425925 2.423826 2.472688 4.930825 0.000000 2.704341 2.714204 4.750532 2.414607 4.430060 1.405522 4.095362 3.796657 2.774234 5.824958 0.000000 8.019960 2.714275 4.750509 4.429966 2.414592 4.095438 1.405595 3.796692 5.824923 2.774221 5.320326 0.000000 2.699363 4.578669 4.134378 2.433722 5.020165 2.809718 5.345402 3.766395 1.394088 6.213411 2.407785 6.734705 0.000000 1.720787 4.032833 4.962618 2.802142 5.257199 2.437910 5.212110 4.282735 2.407396 6.589589 1.394665 6.522594 1.388566 0.000000 9.325169 4.578854 4.134384 5.020206 2.433755 5.345630 2.809896 3.766538 6.213494 1.394132 6.734862 2.407897 7.435561 7.659623 0.000000 9.204810 4.033049 4.962657 5.257244 2.802197 5.212349 2.438126 4.282885 6.589685 2.407420 6.522761 1.394808 7.659619 7.631118 1.388596 0.000000 4.832290 4.981952 2.445520 2.178951 4.160496 3.417911 5.015573 2.688049 1.087277 5.007125 3.861134 6.378424 2.132927 3.379273 6.369770 6.956413 0.000000 8.675609 4.982103 2.445642 4.160639 2.179006 5.015830 3.417999 2.688281 5.007309 1.087308 6.378625 3.861148 6.369890 6.956513 2.132835 3.379233 4.845035 0.000000 2.837072 2.822909 5.723544 3.404391 5.085370 2.165845 4.471903 4.686004 3.863713 6.485915 1.089558 5.519926 3.388772 2.146134 7.239456 6.827009 4.950472 7.153675 0.000000 8.201630 2.837619 5.728941 5.096149 3.408891 4.485395 2.173839 4.693230 6.496886 3.862492 5.534585 1.088587 7.252003 6.841017 3.382183 2.136508 7.163009 4.949151 5.519310 0.000000 2.865462 5.665501 4.768333 3.411834 5.960193 3.896430 6.387459 4.618413 2.145978 7.072784 3.400348 7.782598 1.086868 2.159178 8.347014 8.657642 2.435723 7.110735 4.294082 8.327350 0.000000 10.343898 5.664600 4.779233 5.966397 3.416591 6.390683 3.895852 4.626317 7.080801 2.153965 7.785496 3.394312 8.353973 8.662343 1.085969 2.149932 7.120464 2.448556 8.315925 4.276946 9.219280 0.000000 10.149475 4.867504 6.024447 6.320320 3.888050 6.190831 3.419461 5.368714 7.663986 3.393766 7.455934 2.154441 8.707849 8.617196 2.150007 1.085877 8.041102 4.273523 7.667654 2.452793 9.717279 2.479583 0.000000 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74382 1.22404 0.97445 1.00975 1.09022 0.92181 1.78561 1.80107 1.80214 0.22805 0.22693 0.22751 0.71285 0.90810 0.91417 0.56960 0.88874 0.95431 0.74103 1.22735 0.97801 1.00597 1.08689 0.85143 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AuxInfo=1/0/N:15,16,10,12,13,9,11,14,5,4,7,6,8,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:23ClSO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s2s4;s2s5;s3s4s5;s4;s5;s6;s7;s9;s1s11s13;s10;s12s15;s9;s10;s11;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.493353 0.000000 6.802039 4.574118 0.000000 4.641989 2.860937 2.398061 0.000000 7.062007 2.864470 2.400965 2.588230 0.000000 4.098940 1.814130 3.717519 1.422375 3.059886 0.000000 6.913826 1.818530 3.718279 3.057517 1.421786 2.833343 0.000000 6.132027 3.297761 1.276362 1.492867 1.492876 2.584845 2.583178 0.000000 4.089896 4.155245 2.781620 1.425683 3.863049 2.440940 4.478936 2.490425 0.000000 8.440593 4.159621 2.788244 3.864078 1.426052 4.481768 2.441039 2.491750 4.981792 0.000000 2.778569 2.737904 4.870701 2.473284 4.478626 1.419102 4.155540 3.873338 2.822684 5.899136 0.000000 8.162177 2.743269 4.870908 4.475554 2.470496 4.155076 1.418424 3.870378 5.895547 2.819466 5.383640 0.000000 2.792780 4.646941 4.182569 2.472484 5.057254 2.836154 5.416766 3.801529 1.401289 6.279336 2.465069 6.821917 0.000000 1.817937 4.054735 5.026083 2.824053 5.275830 2.425764 5.255188 4.314429 2.415354 6.637741 1.401119 6.576793 1.414438 0.000000 9.483890 4.640925 4.190180 5.052428 2.467120 5.410696 2.825954 3.799537 6.275295 1.402053 6.815966 2.449365 7.515380 7.719470 0.000000 9.358256 4.072990 5.056257 5.297799 2.848578 5.275019 2.444764 4.339179 6.659821 2.439343 6.595162 1.406330 7.747643 7.690874 1.419820 0.000000 4.971563 5.012932 2.375782 2.153986 4.114003 3.417378 5.011767 2.624251 1.094583 4.985426 3.916782 6.392874 2.179326 3.422266 6.359296 6.962352 0.000000 8.755401 5.015660 2.381694 4.113797 2.153048 5.013347 3.416544 2.624095 4.983972 1.094710 6.395465 3.913630 6.359526 6.937534 2.186923 3.445809 4.747081 0.000000 2.905449 2.840056 5.853769 3.466630 5.141344 2.191371 4.536243 4.771091 3.916622 6.563789 1.093996 5.583162 3.452964 2.171664 7.324614 6.900638 5.010775 7.178914 0.000000 8.312091 2.829813 5.848559 5.127372 3.459755 4.521690 2.182606 4.761255 6.549356 3.914959 5.567524 1.095494 7.319261 6.871086 3.443675 2.174044 7.167040 5.009066 5.551271 0.000000 2.924371 5.739028 4.826844 3.466309 6.015582 3.928977 6.472191 4.669790 2.179393 7.161163 3.450134 7.884102 1.092879 2.183181 8.447947 8.764032 2.535781 7.124833 4.347786 8.405582 0.000000 10.514580 5.735101 4.826120 6.006891 3.457117 6.464967 3.920556 4.661851 7.151928 2.170145 7.877390 3.440408 8.442803 8.732894 1.094602 2.184986 7.117795 2.530486 8.411353 4.347466 9.331285 0.000000 10.311899 4.908924 6.124776 6.370837 3.943778 6.262105 3.435433 5.434249 7.744412 3.433680 7.535495 2.167071 8.807138 8.687249 2.187414 1.095211 8.057555 4.359059 7.747774 2.496956 9.834746 2.521906 0.000000 1.1088760 0.2367247 0.1950789 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= 180 180 180 180 180 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 7021 NPrTT= 35335 LenC2= 6190 LenP2D= 20387. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 5.58D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 180 180 180 180 180 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1431.66362314397 -1430.93919496084 0.724428183131 -1431.72557716411 -0.786382203268 -1431.97225233135 -0.246675167239 -1431.99593374069 -0.023681409340 -1432.00396164262 -0.008027901935 -1432.00505558234 -0.001093939718 -1432.00514307406 -0.000087491716 -1432.00517281407 -0.000029740010 -1432.00518023690 -0.000007422831 -1432.00518304819 -0.000002811291 -1432.00520719739 -0.000024149200 -1432.00520684082 0.000000356572 -1432.00520721915 -0.000000378332 -1432.00520755788 -0.000000338733 -1432.00520759203 -0.000000034146 -1432.00520759299 -0.000000000966 -1432.00520759303 -0.000000000038 -1432.00520759307 -0.000000000043 -1432.00520759 19 1.427820681758e+03 -5.748337533517e+03 1.701636866401e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242601. IVT= 129176 IEndB= 129176 NGot= 939524096 MDV= 774765336 LenX= 774765336 LenY= 774728795 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.93580523e-01 7.68344306e-01 1.75298997e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 16 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.039434296 0.016347576 0.001811908 0.003267010 0.025106912 -0.002270452 -0.005193504 -0.068984448 -0.004531022 -0.016949236 -0.007064726 0.000581392 0.013639112 -0.008291945 0.000364954 0.014784174 -0.000295471 0.001491073 -0.013495699 0.003096680 0.001602444 0.003154023 0.038251318 0.002361801 0.010260937 -0.002298245 0.001088158 -0.011433809 -0.005318991 0.001464288 0.002324819 0.017139685 -0.001367452 -0.002025187 0.015302460 -0.001138321 0.002896394 -0.021194513 0.000993842 -0.031546078 -0.000866580 -0.002417064 -0.005148626 -0.016544757 0.000851435 -0.002866457 0.014031740 -0.000648836 -0.007424975 -0.002942826 -0.000776729 0.007804427 -0.004469054 -0.000927384 0.000467009 0.004397357 0.000074223 0.002554603 0.005370337 -0.000131768 0.005018774 -0.001812012 0.000499403 -0.004993453 -0.003474564 0.000643285 -0.004528554 0.004514067 0.000380822 0.068984448 0.013648292 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1432.02075931493 -1432.02079406934 -0.000034754406 -1432.02079225225 0.000001817081 -1432.02079463987 -0.000002387616 -1432.02079468975 -0.000000049876 -1432.02079474873 -0.000000058985 -1432.02079475017 -0.000000001435 -1432.02079475019 -0.000000000026 -1432.02079475019 0.000000000002 -1432.02079475 9 1.426797626257e+03 -5.708835887040e+03 1.682487637481e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242601. IVT= 129176 IEndB= 129176 NGot= 939524096 MDV= 774765336 LenX= 774765336 LenY= 774728795 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= 18145 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V -100.719062 -88.134570 -18.752592 -9.997401 -9.990570 -9.978716 -9.972348 -9.944082 -9.943484 -9.940932 -9.935900 -9.934688 -9.934290 -9.933143 -9.925841 -9.924940 -9.198056 -7.736483 -7.023867 -7.010174 -7.009591 -5.759289 -5.753922 -5.746579 -0.948715 -0.836736 -0.816273 -0.789528 -0.753463 -0.718226 -0.711269 -0.695024 -0.667580 -0.606196 -0.582768 -0.567526 -0.554264 -0.514900 -0.500314 -0.457661 -0.447118 -0.437915 -0.433215 -0.412463 -0.403473 -0.396637 -0.396107 -0.373856 -0.371274 -0.365224 -0.349614 -0.340698 -0.337180 -0.327561 -0.318049 -0.310611 -0.288055 -0.283487 -0.260238 -0.247957 -0.240049 -0.212675 -0.212134 -0.114265 -0.072310 -0.061888 -0.056241 -0.035487 -0.016615 -0.001701 0.019613 0.071838 0.103480 0.109008 0.110098 0.116665 0.122627 0.132440 0.144387 0.150933 0.153710 0.177383 0.188936 0.189991 0.208610 0.223799 0.241033 0.241492 0.246963 0.256856 0.260967 0.265382 0.272476 0.286305 0.304319 0.310958 0.310990 0.316924 0.327460 0.336731 0.343787 0.344721 0.346764 0.349274 0.356824 0.363669 0.371339 0.380138 0.383200 0.391202 0.394068 0.399941 0.401831 0.429237 0.438448 0.453276 0.453572 0.464786 0.486578 0.494541 0.497287 0.504791 0.521861 0.522084 0.537051 0.561556 0.594454 0.596436 0.603557 0.612388 0.621870 0.625697 0.664429 0.676651 0.684624 0.708582 0.735037 0.746805 0.790937 0.797117 0.802127 0.825862 0.843083 0.895438 0.902241 0.917553 0.934984 0.956098 0.963667 0.966338 0.978867 1.012317 1.041361 1.082861 1.093611 1.115070 1.127056 1.168245 1.182782 1.201190 1.235401 1.269517 1.316715 1.420112 1.459258 1.693331 5.085266 5.129093 5.282055 5.859421 5.893284 5.894632 7.534518 8.799522 22.227768 22.404547 22.487054 22.534486 22.547596 22.558001 22.601440 22.658154 22.669291 22.682143 22.700950 22.759148 22.763365 41.555573 191.815817 217.701645 137.016869 121.095649 29.117300 15.954603 15.956401 15.953810 15.953801 15.952713 15.953620 15.952796 15.954320 15.954480 15.955946 15.954085 15.955268 15.954318 21.398122 18.391680 20.479009 20.497495 20.497800 17.451249 17.460287 17.471359 2.571224 1.763532 1.764428 2.119869 1.959455 1.782169 1.646495 1.943894 1.937773 1.665132 1.658772 1.552010 1.646940 1.548959 1.341344 1.490048 1.341292 1.411216 1.801720 1.281429 1.283248 1.607688 1.054048 2.069917 1.530106 1.109062 1.998640 1.360065 1.482312 1.688889 1.588533 1.786188 1.568189 2.393061 1.171233 1.343136 1.759777 2.378114 1.715925 1.774951 1.480595 1.516597 1.512429 2.562318 2.138264 1.778301 2.655423 1.784832 1.369123 1.992908 1.386925 1.283686 1.311197 1.365099 1.459225 1.304329 1.415817 1.141549 1.590118 1.380893 1.055369 0.999618 1.271007 1.628543 1.385152 2.022152 1.287106 1.781584 1.606959 1.351385 1.838045 1.400681 1.805063 1.340324 1.563110 1.820404 1.424683 1.734527 1.788458 1.504287 1.885713 2.262759 1.413935 1.931559 1.555189 2.252049 1.972264 1.542604 2.300165 2.183485 1.504453 2.328424 1.509279 2.387541 2.661795 2.581679 1.785533 2.370367 2.329721 1.565006 2.483092 2.504883 3.094473 3.230023 2.116031 2.413871 2.655677 3.018198 2.662925 3.201042 2.517882 2.725468 2.395765 2.554600 2.636753 2.625027 2.438680 2.506196 2.579219 2.796027 2.745786 3.011176 2.663112 2.943909 2.907887 3.004233 2.968607 2.857504 3.001077 3.151473 3.274164 3.167315 2.876077 3.013502 3.010019 2.877618 2.823787 2.738082 2.824474 2.985106 2.917280 5.196527 13.838570 13.880972 13.879830 16.518147 16.514276 16.578061 29.860160 34.862911 57.411318 57.405028 57.411748 57.406957 57.404047 57.405366 57.406672 57.397393 57.399729 57.400460 57.390025 57.380022 57.385782 105.843230 495.428845 561.929442 1.426797626257D+03 PT1167.500S 2017-06-11T17:13:52.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl S O C C C C C C C C C C C C C H H H H H H H 0.016823 0.269191 -0.219057 0.425180 0.390115 -0.344871 -0.352136 0.052429 -0.337310 -0.341526 -0.261437 -0.292613 -0.216554 -0.168781 -0.238928 -0.225066 0.290237 0.286791 0.267046 0.249286 0.263453 0.243893 0.243834 0.00000 -9.97872 -9.97235 -9.94408 -9.94348 -9.94093 -9.93590 -9.93469 -9.93429 -9.93314 -9.92584 -9.92494 -9.19806 -7.73648 -7.02387 -7.01017 -7.00959 -5.75929 -5.75392 -5.74658 -0.94872 -0.83674 -0.81627 -0.78953 -0.75346 -0.71823 -0.71127 -0.69502 -0.66758 -0.60620 -0.58277 -0.56753 -0.55426 -0.51490 -0.50031 -0.45766 -0.44712 -0.43791 -0.43322 -0.41246 -0.40347 -0.39664 -0.39611 -0.37386 -0.37127 -0.36522 -0.34961 -0.34070 -0.33718 -0.32756 -0.31805 -0.31061 -0.28806 -0.28349 -0.26024 -0.24796 -0.24005 -0.21268 -0.21213 -0.11427 -0.07231 -0.06189 -0.05624 -0.03549 -0.01661 -0.00170 0.01961 0.07184 0.10348 0.10901 0.11010 0.11666 0.12263 0.13244 0.14439 0.15093 0.15371 0.17738 0.18894 0.18999 0.20861 0.22380 0.24103 0.24149 0.24696 0.25686 0.26097 0.26538 0.27248 0.28631 0.30432 0.31096 0.31099 0.31692 0.32746 0.33673 0.34379 0.34472 0.34676 0.34927 0.35682 0.36367 0.37134 0.38014 0.38320 0.39120 0.39407 0.39994 0.40183 0.42924 0.43845 0.45328 0.45357 0.46479 0.48658 0.49454 0.49729 0.50479 0.52186 0.52208 0.53705 0.56156 0.59445 0.59644 0.60356 0.61239 0.62187 0.62570 0.66443 0.67665 0.68462 0.70858 0.73504 0.74681 0.79094 0.79712 0.80213 0.82586 0.84308 0.89544 0.90224 0.91755 0.93498 0.95610 0.96367 0.96634 0.97887 1.01232 1.04136 1.08286 1.09361 1.11507 1.12706 1.16825 1.18278 1.20119 1.23540 1.26952 1.31671 1.42011 1.45926 1.69333 5.08527 5.12909 5.28205 5.85942 5.89328 5.89463 7.53452 8.79952 22.22777 22.40455 22.48705 22.53449 22.54760 22.55800 22.60144 22.65815 22.66929 22.68214 22.70095 22.75915 22.76337 41.55557 191.81582 217.70165 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V|V|V|V|V|V|V -100.71906 -88.13457 -18.75259 -9.99740 -9.99057 -9.97872 -9.97235 -9.94408 -9.94348 -9.94093 -9.93590 -9.93469 -9.93429 -9.93314 -9.92584 -9.92494 -9.19806 -7.73648 -7.02387 -7.01017 -7.00959 -5.75929 -5.75392 -5.74658 -0.94872 -0.83674 -0.81627 -0.78953 -0.75346 -0.71823 -0.71127 -0.69502 -0.66758 -0.60620 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74384 1.22401 0.97472 1.01017 1.09054 0.92763 1.78446 1.80068 1.80228 0.22865 0.22733 0.22782 0.69148 0.89855 0.91210 0.60677 0.91129 0.97310 0.74106 1.22730 0.97860 1.00580 1.08880 0.87130 1.78938 1.79685 1.80919 0.21158 0.21080 0.20903 0.59221 0.68444 0.83878 0.29739 0.54946 0.87850 1.13253 0.85916 0.97374 0.86971 1.33819 1.04392 0.98317 0.46672 0.21940 0.36394 1.17431 0.81380 0.74885 0.46177 0.91780 0.89559 0.80487 -0.08135 -0.37211 0.22331 1.17432 0.81380 0.74964 0.46207 0.91925 0.89570 0.80060 -0.09684 -0.32699 0.22269 1.17441 0.81375 0.73835 0.74502 0.88218 0.89970 0.79321 0.05638 -0.06219 0.26986 1.17441 0.81376 0.73938 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C C C C H H H H H H H -0.035415 0.219542 -0.250486 0.413142 0.385771 -0.310678 -0.312208 0.060709 -0.324959 -0.331563 -0.271973 -0.289811 -0.236543 -0.099162 -0.241802 -0.218368 0.291884 0.287415 0.272818 0.248146 0.264820 0.239826 0.238894 0.00000 -7.63330168e-01 8.39062889e-01 -8.84862976e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9402 2.1327 -0.0225 2.8833 -93.3236 -105.2100 -110.3642 -7.0611 -0.0762 0.0262 9.6423 -2.2440 -7.3983 -7.0611 -0.0762 0.0262 -201.0830 -33.0040 -8.3513 -30.5989 -34.2866 -1.0539 -29.2438 -23.9988 -3.3417 -0.1115 -5209.6992 -1291.9674 -124.2320 -206.7783 16.6357 -139.9408 10.6688 23.4936 10.1688 -1007.8698 -998.3514 -246.9478 0.4090 7.2754 -25.7985 0 -1432.0207948 7.23E-9 3.93E-5 7.1688332,-1.6683903,-5.5004429,-5.2497305,-0.0566529,0.0194732 C01 [X(C13H7Cl1O1S1)] -0.7633302 0.8390629 -0.0088486 @ -0.000061114 -0.000023095 0.000004641 0.000004329 0.000003897 -0.000025943 0.000001779 -0.000033841 0.000023375 0.000015724 -0.000052213 0.000011850 -0.000060989 -0.000030209 0.000012324 0.000029117 0.000100021 0.000051559 0.000013927 0.000091230 0.000037153 0.000001095 -0.000099214 -0.000051081 -0.000037438 0.000038016 -0.000002615 0.000062778 0.000019858 -0.000006955 -0.000063214 -0.000040462 -0.000023076 -0.000003972 0.000005012 -0.000021663 -0.000018530 -0.000053930 0.000016899 0.000162930 0.000073024 -0.000025400 -0.000062152 -0.000003031 0.000011249 -0.000002026 -0.000003872 -0.000007756 -0.000007371 -0.000012887 -0.000004873 0.000012775 -0.000011728 -0.000000435 0.000001481 0.000016458 0.000001489 0.000015207 0.000015647 0.000000763 0.000008743 -0.000012096 -0.000002274 -0.000004920 -0.000006415 -0.000001940 -0.000008159 0.000019829 0.000002707 239.65649999999988 AuxInfo=1/0/N:15,16,10,12,13,9,11,14,5,4,7,6,8,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:23ClSO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s2s4;s2s5;s3s4s5;s4;s5;s6;s7;s9;s1s11s13;s10;s12s15;s9;s10;s11;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000080943 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C13H7ClOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 239.65649999999988 0 1 AuxInfo=1/0/N:15,16,10,12,13,9,11,14,5,4,7,6,8,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:23ClSO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s2s4;s2s5;s3s4s5;s4;s5;s6;s7;s9;s1s11s13;s10;s12s15;s9;s10;s11;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9177.inp" -scrdir="/scratch/" chk=000080943-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000080943 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 32 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000202 0.000051 0.001781 0.000525 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.507359e-07 Optimization completed. -- Stationary point found. 1 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1167.5298109314 190 436 190 63 63 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 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.65649999999988 AuxInfo=1/0/N:15,16,10,12,13,9,11,14,5,4,7,6,8,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:23ClSO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s2s4;s2s5;s3s4s5;s4;s5;s6;s7;s9;s1s11s13;s10;s12s15;s9;s10;s11;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.493353 0.000000 6.802039 4.574118 0.000000 4.641989 2.860938 2.398061 0.000000 7.062007 2.864471 2.400965 2.588230 0.000000 4.098940 1.814130 3.717519 1.422375 3.059886 0.000000 6.913825 1.818530 3.718278 3.057517 1.421786 2.833342 0.000000 6.132027 3.297761 1.276362 1.492867 1.492876 2.584845 2.583178 0.000000 4.089896 4.155245 2.781620 1.425683 3.863050 2.440941 4.478936 2.490425 0.000000 8.440594 4.159622 2.788244 3.864078 1.426052 4.481768 2.441040 2.491751 4.981793 0.000000 2.778569 2.737904 4.870700 2.473284 4.478627 1.419102 4.155540 3.873338 2.822683 5.899136 0.000000 8.162177 2.743269 4.870908 4.475554 2.470495 4.155076 1.418424 3.870378 5.895547 2.819465 5.383640 0.000000 2.792781 4.646941 4.182569 2.472484 5.057254 2.836154 5.416765 3.801528 1.401288 6.279336 2.465069 6.821916 0.000000 1.817937 4.054735 5.026083 2.824053 5.275830 2.425764 5.255187 4.314428 2.415354 6.637741 1.401118 6.576792 1.414438 0.000000 9.483890 4.640924 4.190180 5.052428 2.467119 5.410695 2.825954 3.799537 6.275295 1.402052 6.815966 2.449364 7.515379 7.719469 0.000000 9.358257 4.072990 5.056257 5.297799 2.848578 5.275019 2.444765 4.339180 6.659822 2.439343 6.595163 1.406329 7.747643 7.690874 1.419820 0.000000 4.971563 5.012933 2.375782 2.153986 4.114003 3.417378 5.011766 2.624251 1.094583 4.985426 3.916781 6.392874 2.179325 3.422266 6.359296 6.962353 0.000000 8.755401 5.015661 2.381695 4.113797 2.153048 5.013347 3.416544 2.624096 4.983972 1.094710 6.395465 3.913630 6.359526 6.937534 2.186923 3.445809 4.747081 0.000000 2.905449 2.840056 5.853770 3.466630 5.141344 2.191372 4.536243 4.771092 3.916623 6.563790 1.093996 5.583162 3.452965 2.171664 7.324614 6.900638 5.010775 7.178915 0.000000 8.312091 2.829813 5.848560 5.127373 3.459755 4.521690 2.182607 4.761256 6.549357 3.914959 5.567525 1.095495 7.319261 6.871086 3.443675 2.174044 7.167040 5.009066 5.551272 0.000000 2.924371 5.739029 4.826844 3.466309 6.015583 3.928977 6.472191 4.669790 2.179393 7.161163 3.450134 7.884102 1.092879 2.183182 8.447947 8.764032 2.535781 7.124833 4.347786 8.405583 0.000000 10.514581 5.735101 4.826121 6.006891 3.457117 6.464967 3.920556 4.661851 7.151928 2.170145 7.877390 3.440408 8.442803 8.732894 1.094603 2.184987 7.117796 2.530486 8.411354 4.347467 9.331285 0.000000 10.311899 4.908924 6.124776 6.370837 3.943777 6.262105 3.435434 5.434250 7.744412 3.433680 7.535495 2.167071 8.807138 8.687248 2.187414 1.095211 8.057555 4.359059 7.747774 2.496956 9.834746 2.521906 0.000000 C13H7ClOS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.65649999999988 AuxInfo=1/0/N:15,16,10,12,13,9,11,14,5,4,7,6,8,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:23ClSO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s2s4;s2s5;s3s4s5;s4;s5;s6;s7;s9;s1s11s13;s10;s12s15;s9;s10;s11;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.1088759 0.2367247 0.1950789 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= 7021 NPrTT= 35335 LenC2= 6190 LenP2D= 20387. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 5.58D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 180 180 180 180 180 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1431.69574236640 -1430.90646294340 0.789279422996 -1431.67274107029 -0.766278126891 -1431.98648853697 -0.313747466676 -1432.00405409752 -0.017565560554 -1432.01678829464 -0.012734197115 -1432.02040170217 -0.003613407534 -1432.02064680334 -0.000245101170 -1432.02074601069 -0.000099207350 -1432.02075860476 -0.000012594063 -1432.02076148916 -0.000002884407 -1432.02083133961 -0.000069850450 -1432.02083096546 0.000000374155 -1432.02083123025 -0.000000264790 -1432.02083154176 -0.000000311507 -1432.02083161128 -0.000000069525 -1432.02083161273 -0.000000001454 -1432.02083161282 -0.000000000090 -1432.02083161281 0.000000000017 -1432.02083161282 -0.000000000011 -1432.02083161 20 1.426797523960e+03 -5.708835742557e+03 1.682487576053e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168243289. IVT= 129864 IEndB= 129864 NGot= 4160749568 MDV= 3995990120 LenX= 3995990120 LenY= 3995953579 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= 18145 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 4160749144 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168120542. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.11D-14 1.39D-09 XBig12= 7.17D+02 1.85D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.11D-14 1.39D-09 XBig12= 2.24D+02 1.78D+00. 69 vectors produced by pass 2 Test12= 1.11D-14 1.39D-09 XBig12= 2.09D+00 2.02D-01. 69 vectors produced by pass 3 Test12= 1.11D-14 1.39D-09 XBig12= 2.87D-03 6.96D-03. 66 vectors produced by pass 4 Test12= 1.11D-14 1.39D-09 XBig12= 1.13D-06 1.21D-04. 19 vectors produced by pass 5 Test12= 1.11D-14 1.39D-09 XBig12= 5.95D-11 1.63D-06. 2 vectors produced by pass 6 Test12= 1.11D-14 1.39D-09 XBig12= 4.92D-15 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 363 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 295.135 -1.789 175.610 0.003 0.002 60.844 536.808 12.977 470.419 0.004 0.002 90.529 (Enter /mnt/data/applications/G09/g09/l716.exe) PT898.500S 2017-06-11T17:15:50.000+02:00 -100.71906 -88.13457 -18.75259 -9.99740 -9.99057 -9.97872 -9.97235 -9.94409 -9.94349 -9.94093 -9.93591 -9.93469 -9.93429 -9.93315 -9.92584 -9.92494 -9.19805 -7.73648 -7.02386 -7.01017 -7.00959 -5.75929 -5.75392 -5.74658 -0.94872 -0.83674 -0.81627 -0.78953 -0.75346 -0.71823 -0.71127 -0.69502 -0.66758 -0.60620 -0.58277 -0.56753 -0.55426 -0.51490 -0.50032 -0.45766 -0.44712 -0.43791 -0.43322 -0.41246 -0.40347 -0.39664 -0.39611 -0.37386 -0.37127 -0.36523 -0.34961 -0.34070 -0.33718 -0.32756 -0.31805 -0.31061 -0.28806 -0.28349 -0.26024 -0.24796 -0.24005 -0.21267 -0.21213 -0.11427 -0.07231 -0.06189 -0.05624 -0.03549 -0.01661 -0.00170 0.01961 0.07184 0.10348 0.10901 0.11009 0.11666 0.12263 0.13244 0.14439 0.15093 0.15371 0.17737 0.18893 0.18999 0.20861 0.22379 0.24100 0.24149 0.24696 0.25685 0.26094 0.26538 0.27248 0.28630 0.30432 0.31095 0.31100 0.31693 0.32743 0.33674 0.34379 0.34473 0.34676 0.34926 0.35683 0.36367 0.37133 0.38012 0.38320 0.39120 0.39404 0.39995 0.40183 0.42924 0.43845 0.45328 0.45357 0.46479 0.48658 0.49456 0.49729 0.50482 0.52186 0.52209 0.53705 0.56156 0.59446 0.59644 0.60357 0.61239 0.62188 0.62570 0.66443 0.67665 0.68463 0.70858 0.73508 0.74680 0.79094 0.79713 0.80213 0.82587 0.84309 0.89545 0.90225 0.91754 0.93499 0.95609 0.96363 0.96633 0.97886 1.01232 1.04135 1.08287 1.09362 1.11508 1.12706 1.16824 1.18279 1.20118 1.23540 1.26951 1.31672 1.42011 1.45927 1.69333 5.08526 5.12910 5.28205 5.85941 5.89329 5.89462 7.53452 8.79952 22.22777 22.40454 22.48705 22.53448 22.54760 22.55800 22.60144 22.65815 22.66929 22.68214 22.70095 22.75914 22.76336 41.55557 191.81582 217.70165 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl S O C C C C C C C C C C C C C H H H H H H H -0.035402 0.219543 -0.250487 0.413025 0.385833 -0.310668 -0.312264 0.060712 -0.324878 -0.331528 -0.271968 -0.289811 -0.236536 -0.099156 -0.241791 -0.218384 0.291865 0.287393 0.272819 0.248143 0.264824 0.239821 0.238897 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 16 Cl S O C C C C C C C C C C C C C -0.035402 0.219543 -0.250487 0.413025 0.385833 -0.310668 -0.312264 0.060712 -0.033013 -0.044136 0.000850 -0.041668 0.028288 -0.099156 -0.001970 0.020513 0.00000 7.24119259e-01 -8.73096461e-01 5.55301395e-04 2.95134590e+02 -1.78909902e+00 1.75610144e+02 3.08921960e-03 2.09883362e-03 6.08435626e+01 0.0003 0.0018 0.0021 1.7853 2.7833 4.1387 36.2241 83.5448 118.3132 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.2232 83.5406 118.3120 146.1504 169.6707 205.1368 250.4740 279.1158 283.9110 351.0777 383.0823 418.1285 421.9843 446.4463 447.8162 491.6674 495.4929 541.6062 599.3367 638.7323 659.6953 662.7392 721.1092 722.9266 757.7729 780.7003 798.6195 849.3163 866.3095 887.0115 912.7919 977.3676 996.7697 1009.7265 1028.0673 1051.6610 1053.1536 1084.2509 1115.9903 1134.1467 1165.6285 1175.0652 1233.9349 1259.8980 1296.6698 1365.8221 1385.5713 1390.9698 1424.0395 1450.3556 1456.3085 1524.4159 1552.1328 1577.7176 1590.5022 1605.7184 3134.6298 3146.1500 3157.5495 3158.8272 3161.7460 3172.4586 3181.4077 9.9224 6.7604 5.0556 10.9069 5.9010 6.2533 8.8708 6.3517 8.3114 7.0743 9.2397 3.4774 13.8684 3.1391 11.4220 3.9973 8.6580 5.5026 7.4627 6.9702 3.9014 7.1223 4.1242 8.0377 1.5338 8.0682 2.0583 1.6355 1.4379 1.4453 7.1333 1.3700 1.3457 1.3497 3.6331 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