Gaussian 09 GINC-KIMIK2155 CBGUSER 000155141 EM64L-G09RevD.01 31-Aug-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 282.4861999999998 0 1 AuxInfo=1/0/N:15,16,10,11,12,13,14,17,7,8,9,6,3,1,2,5,4/E:(1,2)(3,4)(5,6)(10,11)(14,15)/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/rA:24ClClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s4;s4;s1s6;s2s6;s7;s7;s8;s9;s3s12s13;s10;s11;s5s15s16;s10;s11;s12;s13;s15;s16;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32066.inp" -scrdir="/scratch/" chk=000155141.chk nprocshared=12 mem=21GB #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 000155141 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 35 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 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 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 3 4 4 5 5 6 6 7 7 8 9 10 10 11 11 12 12 13 13 15 15 16 16 8 9 14 6 7 17 24 8 9 10 11 12 13 15 18 16 19 14 20 14 21 17 22 17 23 1.7258 1.7257 1.721 1.3848 1.361 1.361 0.9727 1.3853 1.3853 1.3948 1.3949 1.3948 1.3949 1.3949 1.0847 1.3948 1.0867 1.3949 1.088 1.3949 1.088 1.3949 1.0867 1.3949 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 17 4 4 8 4 4 10 1 1 6 2 2 6 7 7 15 7 7 16 8 8 14 9 9 14 3 3 12 10 10 17 11 11 17 5 5 15 4 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 17 17 17 7 24 8 9 9 10 11 11 6 12 12 6 13 13 15 18 18 16 19 19 14 20 20 14 21 21 12 13 13 17 22 22 17 23 23 15 16 16 117.6957 108.8976 119.3119 119.3001 121.3879 120.0243 119.9795 119.9962 121.7952 118.893 119.3118 121.8024 118.8974 119.3002 120.003 124.2259 115.7711 120.0043 120.3112 119.6845 119.9946 120.088 119.9174 120.0032 120.0773 119.9195 120.0002 119.9975 120.0022 120.0008 119.7198 120.2793 119.9997 119.2838 120.7165 120.0005 120.0035 119.996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 6 6 24 24 4 4 9 9 4 4 8 8 4 4 11 11 4 4 10 10 1 1 6 6 2 2 6 6 7 7 18 18 7 7 19 19 8 8 20 20 9 9 21 21 10 10 22 22 11 11 23 23 4 4 4 4 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 6 6 7 7 17 17 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 8 9 10 11 15 16 1 12 1 12 2 13 2 13 15 18 15 18 16 19 16 19 14 20 14 20 14 21 14 21 17 22 17 22 17 23 17 23 3 13 3 13 3 12 3 12 5 16 5 16 5 15 5 15 89.9976 -89.9901 -0.005 -179.9812 -179.9824 -0.0408 0.0155 -179.9981 -179.9971 -0.0107 -0.0047 -179.9995 -179.9922 0.0131 -179.9905 0.0079 -0.0142 179.9842 179.9905 -0.0109 0.0142 -179.9872 179.9876 -0.0005 0.0008 -179.9873 179.9995 -0.0018 -0.0055 179.9932 0.0047 179.9946 -179.9938 -0.0039 -0.0047 -179.9925 179.9966 0.0089 -179.9398 0.0065 0.0484 179.9946 179.9422 -0.0041 -0.0565 179.9972 179.9463 0.0047 -0.0435 -179.9851 -179.9463 -0.0047 0.0413 179.9829 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 127 144 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 24 24 24 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= 8256 NPrTT= 40845 LenC2= 7078 LenP2D= 22642. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 4.12D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01892 0.02155 0.02156 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.02158 0.02165 0.02165 0.02167 0.02184 0.02207 0.02208 0.02226 0.02231 0.02251 0.02275 0.14550 0.15545 0.16000 0.16000 0.16000 0.16012 0.16257 0.16922 0.22003 0.23064 0.23506 0.23523 0.24081 0.24524 0.24822 0.25000 0.25000 0.25023 0.25078 0.27758 0.30838 0.32962 0.33290 0.35016 0.35045 0.35189 0.35201 0.35217 0.35522 0.41240 0.42301 0.42686 0.42994 0.43348 0.46434 0.46484 0.46536 0.46561 0.46905 0.47004 0.47915 0.50201 0.52270 0.52843 0.57946 RFO step: Lambda=-1.44841478D-06. 1 2 3 0.00173499 0.00000152 0.00000000 0.00000089 0.00000030 0.00000030 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 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 3.41547 3.41547 3.43287 2.64243 2.70375 2.66155 1.86910 2.67909 2.67909 2.66746 2.66166 2.66122 2.66122 2.66449 2.06864 2.66426 2.06632 2.66078 2.06397 2.66078 2.06397 2.66938 2.06660 2.67747 2.07372 2.08779 1.93539 2.11253 2.11251 2.05239 2.15699 2.01075 2.11545 2.07520 2.07747 2.13051 2.07520 2.07747 2.13051 2.08130 2.11041 2.09147 2.08406 2.08224 2.11689 2.05830 2.10684 2.11804 2.05830 2.10684 2.11804 2.07340 2.07340 2.13637 2.09489 2.11133 2.07697 2.09172 2.08734 2.10413 2.03700 2.14722 2.09896 1.62970 -1.62977 -0.00004 3.14155 3.14147 -0.00011 -0.10723 3.03016 -3.13488 0.00251 0.10724 -3.03016 3.13489 -0.00251 -3.14159 0.00001 0.00001 -3.14158 3.14159 0.00000 0.00000 3.14159 3.13621 -0.00109 -0.00118 -3.13848 -3.13622 0.00109 0.00118 3.13849 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 -3.13840 -0.00026 -0.00112 3.13702 3.13840 0.00026 0.00112 -3.13702 -3.14159 -0.00001 0.00000 3.14158 3.14159 0.00001 0.00000 -3.14159 -0.00013 -0.00013 -0.00020 -0.00043 0.00050 -0.00024 -0.00012 -0.00004 -0.00004 -0.00002 -0.00020 0.00005 0.00005 0.00006 -0.00004 0.00012 -0.00002 0.00003 -0.00001 0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00004 0.00000 0.00002 0.00002 -0.00004 -0.00015 0.00005 0.00010 0.00008 -0.00011 0.00004 0.00008 -0.00011 0.00004 -0.00003 0.00015 -0.00012 -0.00005 0.00005 0.00000 0.00002 0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00003 0.00003 -0.00006 -0.00002 0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00009 -0.00007 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00003 0.00004 0.00000 0.00001 -0.00003 -0.00004 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 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 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00026 0.00026 0.00034 -0.00064 0.00078 -0.00003 -0.00012 -0.00028 -0.00028 -0.00014 -0.00039 -0.00013 -0.00013 -0.00017 -0.00016 0.00002 -0.00008 -0.00015 -0.00017 -0.00015 -0.00017 -0.00009 -0.00009 -0.00031 -0.00016 -0.00035 -0.00007 0.00025 0.00025 -0.00039 -0.00049 0.00002 0.00047 -0.00005 -0.00036 0.00041 -0.00005 -0.00036 0.00041 -0.00027 0.00040 -0.00013 -0.00023 0.00008 0.00015 -0.00036 0.00024 0.00012 -0.00036 0.00024 0.00012 -0.00015 -0.00015 0.00029 -0.00013 0.00030 -0.00017 -0.00016 0.00010 0.00006 0.00014 -0.00045 0.00032 -0.00054 0.00054 0.00000 0.00000 0.00000 0.00001 0.00089 0.00052 -0.00019 -0.00057 -0.00089 -0.00052 0.00019 0.00057 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00012 -0.00005 0.00025 0.00033 0.00012 0.00005 -0.00026 -0.00033 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00039 0.00008 0.00031 0.00001 -0.00039 -0.00008 -0.00031 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00062 -0.00062 -0.00090 -0.00057 0.00052 -0.00051 -0.00017 0.00010 0.00010 0.00002 -0.00023 0.00020 0.00020 0.00027 -0.00002 0.00028 -0.00001 0.00018 0.00010 0.00018 0.00010 0.00008 0.00004 0.00019 0.00007 0.00041 0.00002 0.00000 0.00000 0.00007 -0.00032 0.00023 0.00009 0.00039 -0.00024 -0.00014 0.00039 -0.00025 -0.00014 0.00001 0.00072 -0.00073 -0.00010 0.00026 -0.00016 0.00033 -0.00010 -0.00023 0.00033 -0.00010 -0.00023 0.00023 0.00023 -0.00046 0.00004 -0.00008 0.00003 0.00018 -0.00021 0.00003 0.00025 -0.00003 -0.00022 -0.00037 0.00037 -0.00001 0.00000 0.00005 0.00002 0.00084 0.00143 0.00013 0.00072 -0.00085 -0.00143 -0.00014 -0.00072 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00043 -0.00019 -0.00016 -0.00078 -0.00043 0.00019 0.00016 0.00078 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00095 -0.00044 -0.00033 0.00019 0.00095 0.00044 0.00033 -0.00019 -0.00002 0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00036 -0.00036 -0.00056 -0.00121 0.00130 -0.00054 -0.00030 -0.00018 -0.00018 -0.00012 -0.00061 0.00007 0.00007 0.00010 -0.00018 0.00030 -0.00009 0.00003 -0.00007 0.00003 -0.00007 -0.00002 -0.00004 -0.00013 -0.00009 0.00006 -0.00005 0.00025 0.00025 -0.00032 -0.00081 0.00025 0.00056 0.00033 -0.00060 0.00027 0.00034 -0.00060 0.00027 -0.00026 0.00111 -0.00085 -0.00033 0.00034 -0.00001 -0.00002 0.00014 -0.00011 -0.00002 0.00014 -0.00011 0.00009 0.00008 -0.00017 -0.00008 0.00022 -0.00013 0.00002 -0.00011 0.00009 0.00039 -0.00048 0.00010 -0.00090 0.00091 -0.00001 0.00000 0.00005 0.00003 0.00174 0.00195 -0.00005 0.00016 -0.00174 -0.00195 0.00005 -0.00016 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00031 -0.00024 0.00009 -0.00046 -0.00031 0.00024 -0.00009 0.00046 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00057 -0.00036 -0.00002 0.00019 0.00057 0.00036 0.00001 -0.00019 -0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00002 -0.00001 3.41510 3.41510 3.43230 2.64122 2.70505 2.66101 1.86880 2.67890 2.67890 2.66734 2.66105 2.66130 2.66129 2.66459 2.06846 2.66456 2.06623 2.66081 2.06390 2.66081 2.06390 2.66936 2.06656 2.67735 2.07363 2.08785 1.93535 2.11277 2.11276 2.05207 2.15618 2.01101 2.11600 2.07553 2.07687 2.13077 2.07554 2.07687 2.13077 2.08104 2.11152 2.09062 2.08373 2.08257 2.11688 2.05827 2.10698 2.11793 2.05827 2.10698 2.11792 2.07349 2.07349 2.13620 2.09480 2.11155 2.07684 2.09174 2.08723 2.10422 2.03739 2.14674 2.09906 1.62880 -1.62886 -0.00005 3.14156 3.14153 -0.00008 -0.10550 3.03211 -3.13494 0.00267 0.10550 -3.03211 3.13494 -0.00267 -3.14158 0.00001 0.00000 -3.14159 3.14158 -0.00001 0.00000 -3.14159 3.13652 -0.00133 -0.00108 -3.13894 -3.13653 0.00133 0.00109 3.13894 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 -3.13897 -0.00062 -0.00113 3.13721 3.13897 0.00062 0.00113 -3.13721 3.14158 0.00000 -0.00001 -3.14159 -3.14158 0.00000 0.00001 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000499 0.000083 0.008631 0.001735 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.460172e-06 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 3 4 4 5 5 6 6 7 7 8 9 10 10 11 11 12 12 13 13 15 15 16 16 8 9 14 6 7 17 24 8 9 10 11 12 13 15 18 16 19 14 20 14 21 17 22 17 23 1.8074 1.8074 1.8166 1.3983 1.4308 1.4084 0.9891 1.4177 1.4177 1.4116 1.4085 1.4083 1.4083 1.41 1.0947 1.4099 1.0934 1.408 1.0922 1.408 1.0922 1.4126 1.0936 1.4169 1.0974 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 6 17 4 4 8 4 4 10 1 1 6 2 2 6 7 7 15 7 7 16 8 8 14 9 9 14 3 3 12 10 10 17 11 11 17 5 5 15 4 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 17 17 17 7 24 8 9 9 10 11 11 6 12 12 6 13 13 15 18 18 16 19 19 14 20 20 14 21 21 12 13 13 17 22 22 17 23 23 15 16 16 119.6216 110.8898 121.0388 121.0381 117.5932 123.5864 115.2075 121.2061 118.9003 119.0303 122.069 118.9002 119.0303 122.069 119.2499 120.9174 119.8327 119.4076 119.3033 121.2891 117.9316 120.7132 121.3547 117.9317 120.7133 121.3546 118.7973 118.7972 122.4053 120.0283 120.97 119.0017 119.8466 119.5956 120.5578 116.7115 123.0269 120.2615 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 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 7 7 6 6 24 24 4 4 9 9 4 4 8 8 4 4 11 11 4 4 10 10 1 1 6 6 2 2 6 6 7 7 18 18 7 7 19 19 8 8 20 20 9 9 21 21 10 10 22 22 11 11 23 4 4 4 4 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 6 6 7 7 17 17 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 8 9 10 11 15 16 1 12 1 12 2 13 2 13 15 18 15 18 16 19 16 19 14 20 14 20 14 21 14 21 17 22 17 22 17 23 17 23 3 13 3 13 3 12 3 12 5 16 5 16 5 15 5 93.3748 -93.379 -0.0021 179.9977 179.9931 -0.0064 -6.1441 173.6155 -179.6155 0.1441 6.1444 -173.6155 179.6159 -0.144 -179.9999 0.0004 0.0003 -179.9994 179.9999 -0.0001 -0.0003 -180.0003 179.6919 -0.0626 -0.0674 -179.8219 -179.6922 0.0624 0.0674 179.822 0.0 180.0002 179.9997 -0.0001 -0.0001 -180.0 179.9999 0.0 -179.8169 -0.015 -0.0641 179.7378 179.8169 0.015 0.064 -179.738 180.0002 -0.0003 0.0 -180.0005 -180.0002 0.0004 -0.0003 -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 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8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74383 1.22402 0.97483 1.00903 1.09538 0.91784 1.80021 1.78649 1.80164 0.22700 0.22812 0.22719 0.89690 0.72287 0.91170 0.86945 0.59235 0.91692 0.74383 1.22402 0.97483 1.00902 1.09539 0.91781 1.80021 1.78649 1.80164 0.22700 0.22812 0.22719 0.89692 0.72281 0.91179 0.86941 0.59218 0.91700 0.74382 1.22404 0.97445 1.00981 1.09069 0.92154 1.78746 1.80380 1.79751 0.22807 0.22670 0.22767 0.73454 0.94278 0.85782 0.61630 0.94444 0.84482 1.13212 0.85953 0.93177 0.89241 0.97209 1.34526 1.18531 0.12153 0.45398 0.36132 1.13223 0.85950 0.94642 0.88146 0.98657 1.32005 1.18060 0.18914 0.52504 0.39188 1.17427 0.81386 0.76635 0.22031 0.81148 0.94446 0.83900 0.05902 -0.34051 0.12352 1.17433 0.81405 0.77572 0.23531 0.82494 0.85335 0.90737 -0.11814 0.19828 -0.01433 1.17430 0.81388 0.74373 0.66568 0.91165 0.84016 0.86911 0.09874 -0.03622 0.22099 1.17430 0.81388 0.74374 0.66558 0.91166 0.84017 0.86914 0.09878 -0.03625 0.22107 1.17428 0.81410 0.75271 0.48026 0.94785 0.79810 0.91327 0.13000 0.26055 0.03259 1.17430 0.81411 0.74870 0.52558 0.90665 0.79174 0.95105 0.02944 0.23476 0.17859 1.17431 0.81402 0.74879 0.51004 0.87912 0.94207 0.82307 0.05276 0.10135 0.16179 1.17431 0.81402 0.74878 0.51007 0.87909 0.94204 0.82306 0.05272 0.10125 0.16184 1.17434 0.81401 0.74984 0.63188 0.81442 0.96286 0.83130 0.00765 0.02008 0.16978 1.17430 0.81410 0.74849 0.53784 0.90669 0.79106 0.94977 0.04602 0.24601 0.17389 1.17429 0.81415 0.74625 0.52401 0.93357 0.81337 0.91060 0.16781 0.27721 0.02800 1.17436 0.81405 0.77728 0.26383 0.83822 0.82627 0.91019 -0.05094 0.19089 -0.06396 0.51773 0.22134 0.51527 0.22927 0.51011 0.20892 0.51010 0.20897 0.51512 0.23078 0.51835 0.25690 0.49402 0.15357 -0.6761 0.0002 0.2152 0.7095 -102.4097 -118.3456 -120.6324 -0.0010 -8.6102 0.0021 11.3862 -4.5497 -6.8365 -0.0010 -8.6102 0.0021 -250.3609 -0.0079 6.9154 -23.6077 0.0138 42.2196 -38.2196 -0.0079 -1.8945 -0.0066 -4900.7175 -1396.1841 -816.9551 -0.1370 -30.0011 -0.0080 -0.0460 85.9611 -0.0540 -1157.3668 -1152.0098 -385.1239 0.0385 27.2849 0.0106 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.4861999999998 AuxInfo=1/0/N:15,16,10,11,12,13,14,17,7,8,9,6,3,1,2,5,4/E:(1,2)(3,4)(5,6)(10,11)(14,15)/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/rA:24ClClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s4;s4;s1s6;s2s6;s7;s7;s8;s9;s3s12s13;s10;s11;s5s15s16;s10;s11;s12;s13;s15;s16;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.558944 0.000000 5.549955 5.549953 0.000000 3.040180 3.040163 6.030715 0.000000 6.955868 6.955976 10.412295 5.642818 0.000000 2.784466 2.784465 4.637438 1.398313 6.492015 0.000000 3.607996 3.608041 6.930948 1.430764 4.213629 2.445422 0.000000 1.807387 4.092477 4.086990 2.451431 7.158927 1.417711 3.353521 0.000000 4.092478 1.807386 4.086989 2.451422 7.158976 1.417711 3.353544 2.425231 0.000000 3.957582 3.957752 6.763281 2.504803 3.703267 2.903041 1.411557 3.597713 3.597799 0.000000 4.492110 4.492069 8.278427 2.397391 3.756032 3.688878 1.408490 4.572915 4.572899 2.456937 0.000000 2.778513 4.630164 2.783309 3.746032 8.302306 2.472478 4.646035 1.408259 2.822790 4.673067 5.929488 0.000000 4.630164 2.778512 2.783308 3.746025 8.302349 2.472477 4.646052 2.822790 1.408258 4.673133 5.929474 2.467786 0.000000 4.080317 4.080316 1.816596 4.214856 8.792618 2.820845 5.141340 2.413161 2.413160 5.097922 6.472154 1.408025 1.408025 0.000000 5.054253 5.054425 8.013755 3.772300 2.401586 4.311204 2.434242 4.941771 4.941851 1.409988 2.830383 5.986394 5.986461 6.418929 0.000000 5.482719 5.482719 9.326472 3.702548 2.483234 4.874816 2.433451 5.690552 5.690554 2.832192 1.409866 7.010273 7.010275 7.555444 2.453581 0.000000 5.720347 5.720444 9.208032 4.234869 1.408434 5.121669 2.806604 5.840608 5.840652 2.444757 2.446122 7.032297 7.032334 7.530560 1.412572 1.416857 0.000000 3.795979 3.796214 5.841034 2.777021 4.573558 2.609978 2.186016 3.121345 3.121474 1.094678 3.450560 3.949316 3.949419 4.276002 2.173029 3.926868 3.435612 0.000000 4.712857 4.712730 8.606089 2.575689 4.663205 3.972594 2.164957 4.859658 4.859605 3.438745 1.093450 6.235980 6.235937 6.790489 3.923602 2.187385 3.446446 4.342342 0.000000 2.914597 5.722356 2.926627 4.626555 8.947880 3.460232 5.464587 2.178821 3.914991 5.437490 6.703846 1.092207 3.458099 2.185372 6.674439 7.739913 7.725135 4.706785 7.004074 0.000000 5.722356 2.914598 2.926624 4.626546 8.947949 3.460231 5.464612 3.914990 2.178821 5.437590 6.703825 3.458098 1.092207 2.185370 6.674545 7.739915 7.725194 4.706937 7.004006 4.362425 0.000000 5.663022 5.663241 8.198297 4.680572 2.593482 4.996796 3.434300 5.501515 5.501618 2.184258 3.923809 6.375671 6.375761 6.746632 1.093600 3.436883 2.165470 2.517339 5.017115 6.997851 6.997994 0.000000 6.318834 6.318792 10.355875 4.569375 2.752535 5.830500 3.427144 6.648443 6.648427 3.929550 2.172583 8.000601 8.000586 8.568413 3.450419 1.097364 2.189211 5.024227 2.519795 8.714727 8.714705 4.344193 0.000000 7.482168 7.482153 11.188616 6.085723 0.989083 7.075805 4.689063 7.782835 7.782832 4.428257 3.945412 8.996574 8.996570 9.519167 3.243339 2.547050 1.988825 5.382167 4.687692 9.649369 9.649363 3.565549 2.395157 0.000000 0.5823768 0.1821519 0.1604302 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= 199 199 199 199 199 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 8256 NPrTT= 40845 LenC2= 6986 LenP2D= 22168. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 5.09D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 199 199 199 199 199 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1990.73566949094 -1990.81174581695 -0.076076326018 -1990.99007850522 -0.178332688267 -1990.98494345131 0.005135053911 -1991.00612598521 -0.021182533901 -1991.01296753969 -0.006841554480 -1991.01302465172 -0.000057112029 -1991.01304661127 -0.000021959547 -1991.01353566932 -0.000489058051 -1991.01353595202 -0.000000282705 -1991.01353623975 -0.000000287727 -1991.01353677827 -0.000000538522 -1991.01353680922 -0.000000030951 -1991.01353681028 -0.000000001060 -1991.01353681048 -0.000000000198 -1991.01353681051 -0.000000000025 -1991.01353681055 -0.000000000040 -1991.01353681 17 1.985566181140e+03 -7.685115005083e+03 2.218257123191e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240954410. IVT= 152134 IEndB= 152134 NGot= 2818572288 MDV= 2582182439 LenX= 2582182439 LenY= 2582138734 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.65992818e-01 6.49368405e-05 8.46671276e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 17 17 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.017101440 0.029870617 0.009665257 -0.017111653 -0.029916144 0.009659984 0.036654017 0.000007464 -0.021132994 0.020569357 0.000007439 0.041001884 -0.017199920 -0.000011618 -0.029615439 -0.021480380 0.000006953 0.012229839 -0.019007213 0.000036527 -0.020610200 0.024052238 -0.011150634 -0.011471122 0.024171723 0.011205020 -0.011537176 -0.006062092 -0.000018502 -0.017343665 -0.000549756 -0.000029347 0.014331222 0.009190906 0.013348719 -0.004275734 0.009155266 -0.013395409 -0.004272155 -0.028315772 -0.000025535 0.016093092 0.000304728 -0.000010400 -0.010175394 0.003093734 -0.000013515 0.010313990 0.011242080 0.000057576 0.008254054 0.007718376 -0.000002775 0.001903695 0.002306256 -0.000000565 0.005222645 0.001297720 0.003857418 -0.000566028 0.001299172 -0.003830651 -0.000563914 -0.002113065 0.000004077 -0.004910764 -0.006883332 -0.000000167 0.003568645 -0.015230949 0.000003453 0.004230278 0.041001884 0.013818968 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1991.03698710257 -1991.03702719609 -0.000040093517 -1991.03702255181 0.000004644277 -1991.03702901827 -0.000006466459 -1991.03702916512 -0.000000146847 -1991.03702918462 -0.000000019499 -1991.03702918615 -0.000000001531 -1991.03702918636 -0.000000000213 -1991.03702918638 -0.000000000015 -1991.03702919 9 1.984247295143e+03 -7.599016726705e+03 2.176109444627e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240954410. IVT= 152134 IEndB= 152134 NGot= 2818572288 MDV= 2582182439 LenX= 2582182439 LenY= 2582138734 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= 21736 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V -100.726541 -100.726541 -100.725563 -18.818754 -18.796766 -10.008159 -10.000003 -9.999977 -9.998990 -9.975895 -9.973568 -9.952812 -9.952795 -9.921448 -9.920400 -9.918630 -9.915153 -9.205323 -9.205314 -9.204499 -7.031573 -7.031572 -7.030533 -7.017282 -7.017281 -7.016537 -7.016537 -7.016404 -7.016018 -1.004602 -0.973859 -0.854029 -0.815587 -0.812137 -0.787515 -0.761167 -0.709446 -0.699652 -0.693022 -0.670019 -0.595731 -0.583675 -0.569678 -0.553696 -0.517758 -0.503907 -0.484279 -0.464965 -0.441043 -0.433498 -0.419769 -0.414819 -0.400852 -0.392670 -0.386545 -0.380503 -0.377569 -0.365225 -0.353280 -0.336378 -0.334968 -0.333674 -0.319868 -0.305196 -0.293020 -0.290958 -0.282846 -0.280509 -0.269154 -0.246170 -0.239632 -0.237991 -0.191445 -0.079098 -0.075782 -0.070936 -0.050332 -0.027017 -0.016211 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8.866108 22.214950 22.265361 22.474502 22.500343 22.527599 22.563216 22.604893 22.609510 22.632526 22.682586 22.739134 22.759323 41.512516 41.564615 217.626056 217.761173 217.782669 137.016849 137.016860 137.016882 29.115440 29.117029 15.955578 15.954330 15.956470 15.956606 15.957307 15.957544 15.953144 15.954783 15.955183 15.954859 15.954705 15.954912 21.398494 21.398480 21.398184 20.478774 20.478793 20.478836 20.497955 20.497962 20.498519 20.498518 20.497820 20.497886 2.528333 2.580367 1.856919 2.526357 2.553203 1.674541 2.697564 2.021387 2.118830 1.638523 2.031098 1.836789 1.850273 1.655221 1.758608 1.648602 1.414806 1.407268 1.829737 1.523746 1.916759 1.685319 1.251436 1.621610 1.368955 1.405397 1.649503 1.954332 1.413661 1.726901 1.714459 1.712719 1.769234 2.200796 1.909271 2.410054 2.416457 2.437210 2.271847 2.022606 1.793496 1.152249 1.918575 1.879925 1.592319 1.775491 2.780394 1.389380 1.778968 2.806129 2.777745 1.536853 2.027702 2.150083 1.784902 1.813117 1.521100 1.414286 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57.407965 57.395117 57.393074 57.396383 57.396815 57.384633 57.382943 105.845832 105.839527 561.853912 562.002817 562.026126 1.984247295143D+03 PT1287.600S 2017-08-31T22:38:01.000+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 24 Cl Cl Cl O O C C C C C C C C C C C C H H H H H H H 0.054246 0.054352 0.023718 -0.255310 -0.412888 0.588225 0.349105 -0.302021 -0.302068 -0.303719 -0.354912 -0.207315 -0.207183 -0.176164 -0.388168 -0.389252 0.319807 0.260934 0.255464 0.280967 0.280925 0.254099 0.224751 0.352404 0.00000 -10.00816 -10.00000 -9.99998 -9.99899 -9.97589 -9.97357 -9.95281 -9.95280 -9.92145 -9.92040 -9.91863 -9.91515 -9.20532 -9.20531 -9.20450 -7.03157 -7.03157 -7.03053 -7.01728 -7.01728 -7.01654 -7.01654 -7.01640 -7.01602 -1.00460 -0.97386 -0.85403 -0.81559 -0.81214 -0.78751 -0.76117 -0.70945 -0.69965 -0.69302 -0.67002 -0.59573 -0.58367 -0.56968 -0.55370 -0.51776 -0.50391 -0.48428 -0.46497 -0.44104 -0.43350 -0.41977 -0.41482 -0.40085 -0.39267 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207 208 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V|V|V|V|V|V|V|V -100.72654 -100.72654 -100.72556 -18.81875 -18.79677 -10.00816 -10.00000 -9.99998 -9.99899 -9.97589 -9.97357 -9.95281 -9.95280 -9.92145 -9.92040 -9.91863 -9.91515 -9.20532 -9.20531 -9.20450 -7.03157 -7.03157 -7.03053 -7.01728 -7.01728 -7.01654 -7.01654 -7.01640 -7.01602 -1.00460 -0.97386 -0.85403 -0.81559 -0.81214 -0.78751 -0.76117 -0.70945 -0.69965 -0.69302 -0.67002 -0.59573 -0.58367 -0.56968 -0.55370 -0.51776 -0.50391 -0.48428 -0.46497 -0.44104 -0.43350 -0.41977 -0.41482 -0.40085 -0.39267 -0.38655 -0.38050 -0.37757 -0.36522 -0.35328 -0.33638 -0.33497 -0.33367 -0.31987 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1.17433 0.81419 0.74597 0.53089 0.92771 0.80438 0.89961 0.15245 0.27626 0.02188 1.17446 0.81409 0.77444 0.31533 0.80446 0.81778 0.90782 -0.03046 0.20120 -0.05900 0.51246 0.23651 0.51098 0.23076 0.50559 0.20791 0.50559 0.20791 0.51054 0.23557 0.51285 0.26236 0.48501 0.16138 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 24 Cl Cl Cl O O C C C C C C C C C C C C H H H H H H H 0.006761 0.006760 -0.026215 -0.279699 -0.434773 0.517109 0.377523 -0.238676 -0.238678 -0.295295 -0.348372 -0.228552 -0.228550 -0.094144 -0.341979 -0.347668 0.279881 0.251033 0.258254 0.286496 0.286496 0.253891 0.224785 0.353611 0.00000 -4.28803164e-01 -1.25199579e-04 1.08019454e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0899 -0.0003 0.2746 1.1240 -102.6371 -119.7929 -120.1356 0.0036 -8.7049 0.0002 11.5514 -5.6044 -5.9471 0.0036 -8.7049 0.0002 -284.9511 -0.0160 7.8431 -26.2199 -0.0237 49.1273 -47.4666 -0.0079 -1.4740 0.0025 -5579.8421 -1462.6387 -698.7587 0.1311 -107.4583 0.0592 -0.0595 43.2085 -0.0930 -1280.2347 -1259.5506 -381.1511 0.0135 8.9509 0.0198 0 -1991.0370292 9.177E-9 1.761E-4 8.5882001,-4.1667072,-4.421493,0.0026874,-6.4718777,0.0001161 C01 [X(C12H7Cl3O2)] -0.4288032 -0.0001252 0.1080195 @ 0.000109089 -0.000085116 -0.000036754 0.000109182 0.000085019 -0.000036559 -0.000187288 -0.000000157 0.000063654 0.000811123 0.000000705 -0.000104034 0.000082741 -0.000000480 0.000255945 -0.000301054 -0.000000134 0.000299293 -0.000828183 -0.000000657 -0.000133454 -0.000167602 -0.000002251 0.000055262 -0.000167829 0.000002320 0.000055323 0.000298203 0.000000248 0.000169317 0.000321552 0.000000040 0.000036592 -0.000016596 0.000068283 0.000010686 -0.000016356 -0.000068438 0.000010598 0.000290479 0.000000334 -0.000134715 -0.000000359 0.000000565 -0.000046128 -0.000138507 0.000000272 -0.000094017 -0.000175916 -0.000001370 -0.000185029 -0.000105976 -0.000000002 -0.000084489 -0.000024911 0.000000082 -0.000015779 0.000005524 -0.000012286 -0.000016889 0.000005507 0.000012201 -0.000016772 -0.000016691 -0.000000072 0.000007699 0.000020914 0.000000039 0.000009883 0.000092955 0.000000854 -0.000069633 282.4861999999998 AuxInfo=1/0/N:15,16,10,11,12,13,14,17,7,8,9,6,3,1,2,5,4/E:(1,2)(3,4)(5,6)(10,11)(14,15)/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/rA:24ClClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s4;s4;s1s6;s2s6;s7;s7;s8;s9;s3s12s13;s10;s11;s5s15s16;s10;s11;s12;s13;s15;s16;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2155 CBGUSER 000155141 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C12H7Cl3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 282.4861999999998 0 1 AuxInfo=1/0/N:15,16,10,11,12,13,14,17,7,8,9,6,3,1,2,5,4/E:(1,2)(3,4)(5,6)(10,11)(14,15)/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/rA:24ClClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s4;s4;s1s6;s2s6;s7;s7;s8;s9;s3s12s13;s10;s11;s5s15s16;s10;s11;s12;s13;s15;s16;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-542.inp" -scrdir="/scratch/" chk=000155141-Freq.chk nprocshared=12 mem=21GB #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 000155141 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 35 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 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 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| 0.000901 0.000182 0.007401 0.001946 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.986252e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1447.6229412478 208 472 208 73 73 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 24 24 24 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 0 282.4861999999998 AuxInfo=1/0/N:15,16,10,11,12,13,14,17,7,8,9,6,3,1,2,5,4/E:(1,2)(3,4)(5,6)(10,11)(14,15)/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/rA:24ClClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s4;s4;s1s6;s2s6;s7;s7;s8;s9;s3s12s13;s10;s11;s5s15s16;s10;s11;s12;s13;s15;s16;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.558944 0.000000 5.549955 5.549953 0.000000 3.040180 3.040162 6.030715 0.000000 6.955869 6.955976 10.412295 5.642818 0.000000 2.784467 2.784465 4.637438 1.398313 6.492015 0.000000 3.607996 3.608041 6.930948 1.430763 4.213629 2.445422 0.000000 1.807387 4.092477 4.086990 2.451431 7.158927 1.417711 3.353520 0.000000 4.092479 1.807386 4.086989 2.451422 7.158976 1.417711 3.353543 2.425232 0.000000 3.957582 3.957752 6.763281 2.504803 3.703268 2.903041 1.411556 3.597713 3.597798 0.000000 4.492110 4.492069 8.278426 2.397390 3.756032 3.688878 1.408490 4.572915 4.572898 2.456937 0.000000 2.778513 4.630164 2.783309 3.746032 8.302307 2.472478 4.646035 1.408259 2.822791 4.673067 5.929488 0.000000 4.630164 2.778513 2.783308 3.746026 8.302349 2.472477 4.646052 2.822790 1.408258 4.673133 5.929474 2.467786 0.000000 4.080318 4.080316 1.816595 4.214857 8.792619 2.820845 5.141339 2.413161 2.413161 5.097922 6.472154 1.408026 1.408025 0.000000 5.054253 5.054425 8.013754 3.772300 2.401587 4.311203 2.434242 4.941771 4.941851 1.409987 2.830382 5.986394 5.986461 6.418929 0.000000 5.482719 5.482719 9.326472 3.702547 2.483235 4.874816 2.433451 5.690552 5.690554 2.832192 1.409866 7.010274 7.010275 7.555444 2.453582 0.000000 5.720347 5.720444 9.208032 4.234869 1.408434 5.121669 2.806605 5.840608 5.840652 2.444757 2.446123 7.032298 7.032335 7.530561 1.412573 1.416858 0.000000 3.795979 3.796214 5.841034 2.777021 4.573558 2.609978 2.186016 3.121346 3.121475 1.094678 3.450559 3.949317 3.949420 4.276003 2.173028 3.926868 3.435612 0.000000 4.712858 4.712730 8.606089 2.575690 4.663205 3.972595 2.164958 4.859659 4.859605 3.438745 1.093451 6.235981 6.235938 6.790490 3.923602 2.187385 3.446446 4.342342 0.000000 2.914598 5.722356 2.926627 4.626555 8.947880 3.460232 5.464586 2.178821 3.914991 5.437490 6.703846 1.092206 3.458099 2.185371 6.674439 7.739913 7.725136 4.706786 7.004074 0.000000 5.722356 2.914598 2.926623 4.626546 8.947949 3.460231 5.464612 3.914991 2.178821 5.437591 6.703825 3.458099 1.092207 2.185370 6.674545 7.739915 7.725195 4.706938 7.004007 4.362425 0.000000 5.663022 5.663241 8.198297 4.680571 2.593481 4.996796 3.434300 5.501515 5.501617 2.184258 3.923808 6.375672 6.375762 6.746632 1.093600 3.436882 2.165469 2.517339 5.017115 6.997852 6.997995 0.000000 6.318835 6.318792 10.355875 4.569375 2.752535 5.830501 3.427145 6.648443 6.648427 3.929550 2.172584 8.000601 8.000587 8.568413 3.450420 1.097365 2.189211 5.024227 2.519796 8.714728 8.714705 4.344193 0.000000 7.482168 7.482153 11.188616 6.085723 0.989083 7.075805 4.689064 7.782836 7.782832 4.428257 3.945412 8.996574 8.996571 9.519168 3.243339 2.547051 1.988825 5.382167 4.687692 9.649370 9.649364 3.565549 2.395157 0.000000 C12H7Cl3O2 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 0 282.4861999999998 AuxInfo=1/0/N:15,16,10,11,12,13,14,17,7,8,9,6,3,1,2,5,4/E:(1,2)(3,4)(5,6)(10,11)(14,15)/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/rA:24ClClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s4;s4;s1s6;s2s6;s7;s7;s8;s9;s3s12s13;s10;s11;s5s15s16;s10;s11;s12;s13;s15;s16;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.5823767 0.1821519 0.1604302 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= 8256 NPrTT= 40845 LenC2= 6986 LenP2D= 22168. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 5.09D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 199 199 199 199 199 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1990.79273683173 -1990.85135108073 -0.058614249001 -1991.00978931766 -0.158438236926 -1991.00059982167 0.009189495989 -1991.02852307686 -0.027923255190 -1991.03653417026 -0.008011093402 -1991.03659254726 -0.000058377001 -1991.03662603216 -0.000033484903 -1991.03700763160 -0.000381599443 -1991.03700812433 -0.000000492725 -1991.03700853390 -0.000000409575 -1991.03700907617 -0.000000542270 -1991.03700911586 -0.000000039681 -1991.03700911715 -0.000000001298 -1991.03700911761 -0.000000000459 -1991.03700911769 -0.000000000076 -1991.03700911767 0.000000000018 -1991.03700912 17 1.984247373801e+03 -7.599016841027e+03 2.176109516861e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240954746. IVT= 152470 IEndB= 152470 NGot= 2818572288 MDV= 2582182103 LenX= 2582182103 LenY= 2582138398 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= 21736 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 2818571836 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240809720. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.31D-14 1.33D-09 XBig12= 4.45D+02 1.00D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.31D-14 1.33D-09 XBig12= 7.46D+01 1.80D+00. 72 vectors produced by pass 2 Test12= 1.31D-14 1.33D-09 XBig12= 6.09D-01 1.34D-01. 72 vectors produced by pass 3 Test12= 1.31D-14 1.33D-09 XBig12= 1.10D-03 6.00D-03. 68 vectors produced by pass 4 Test12= 1.31D-14 1.33D-09 XBig12= 3.64D-07 7.92D-05. 19 vectors produced by pass 5 Test12= 1.31D-14 1.33D-09 XBig12= 6.02D-11 9.68D-07. 3 vectors produced by pass 6 Test12= 1.31D-14 1.33D-09 XBig12= 7.89D-15 1.40D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 378 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 241.628 -0.002 140.711 20.445 -0.002 115.440 410.863 -0.004 269.075 50.665 -0.008 239.365 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1210.300S 2017-08-31T22:39:46.000+02:00 -100.72654 -100.72654 -100.72556 -18.81875 -18.79677 -10.00816 -10.00000 -9.99997 -9.99899 -9.97590 -9.97357 -9.95281 -9.95279 -9.92145 -9.92040 -9.91863 -9.91515 -9.20532 -9.20531 -9.20450 -7.03157 -7.03157 -7.03053 -7.01728 -7.01728 -7.01653 -7.01653 -7.01640 -7.01602 -1.00460 -0.97386 -0.85403 -0.81559 -0.81214 -0.78751 -0.76117 -0.70945 -0.69965 -0.69302 -0.67002 -0.59573 -0.58367 -0.56968 -0.55370 -0.51776 -0.50391 -0.48428 -0.46496 -0.44104 -0.43350 -0.41977 -0.41482 -0.40085 -0.39267 -0.38655 -0.38050 -0.37757 -0.36523 -0.35328 -0.33638 -0.33497 -0.33367 -0.31987 -0.30520 -0.29302 -0.29096 -0.28284 -0.28051 -0.26916 -0.24617 -0.23963 -0.23799 -0.19145 -0.07910 -0.07578 -0.07093 -0.05034 -0.02702 -0.01621 -0.00983 0.02616 0.05202 0.06192 0.09186 0.09540 0.11428 0.12683 0.13572 0.14299 0.14844 0.15181 0.15721 0.17722 0.19083 0.21402 0.22511 0.24541 0.24696 0.25212 0.26074 0.26469 0.29139 0.29236 0.30580 0.30734 0.31553 0.32742 0.32883 0.33246 0.33544 0.34998 0.35312 0.36304 0.36477 0.37017 0.37735 0.37929 0.38869 0.39898 0.40292 0.40686 0.41629 0.42403 0.43747 0.44031 0.46197 0.46567 0.48145 0.49012 0.49275 0.50499 0.52352 0.53317 0.57157 0.58021 0.59254 0.61242 0.61248 0.62974 0.63968 0.64939 0.67337 0.67754 0.68266 0.68642 0.69812 0.70713 0.72160 0.74377 0.74404 0.75913 0.80285 0.81814 0.83762 0.86362 0.88423 0.89487 0.91408 0.92704 0.94206 0.94755 0.95947 0.98432 1.01610 1.02256 1.02999 1.04545 1.09107 1.13632 1.15561 1.16182 1.19662 1.23076 1.24684 1.33356 1.35967 1.46316 1.70580 1.80170 5.85072 5.86222 5.86910 5.88152 5.88194 5.88442 5.89661 5.90294 5.90800 8.73520 8.84984 8.86611 22.21495 22.26536 22.47450 22.50034 22.52760 22.56322 22.60489 22.60951 22.63253 22.68258 22.73914 22.75932 41.51252 41.56462 217.62606 217.76117 217.78267 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 24 Cl Cl Cl O O C C C C C C C C C C C C H H H H H H H 0.006750 0.006748 -0.026211 -0.279709 -0.434766 0.517176 0.377490 -0.238655 -0.238657 -0.295297 -0.348364 -0.228573 -0.228569 -0.094162 -0.341973 -0.347645 0.279847 0.251039 0.258252 0.286498 0.286498 0.253890 0.224781 0.353612 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 17 Cl Cl Cl O O C C C C C C C C C C C C 0.006750 0.006748 -0.026211 -0.279709 -0.081155 0.517176 0.377490 -0.238655 -0.238657 -0.044258 -0.090111 0.057925 0.057929 -0.094162 -0.088083 -0.122863 0.279847 0.00000 -4.31665354e-01 1.15958902e-04 -9.63193358e-02 2.41628304e+02 -1.79544176e-03 1.40710644e+02 2.04452618e+01 -2.37171035e-03 1.15440258e+02 0.0006 0.0016 0.0019 4.5512 8.4835 9.7811 11.5286 30.1147 35.0544 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 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|A|A|A 10.7233 30.1068 35.0533 92.0291 119.3700 143.8006 168.9794 174.2870 196.5718 242.8977 259.6265 313.7333 326.0242 347.2192 349.3242 387.0249 408.0878 412.8130 432.5507 493.9064 501.3829 505.6548 540.9235 567.7218 620.3681 654.1196 697.4792 737.8257 747.2472 758.4514 798.1772 810.0966 820.9070 852.9052 860.3142 860.4623 923.4336 943.9279 996.8538 1049.1003 1099.8618 1106.4473 1142.4585 1156.6814 1176.2583 1180.5408 1230.8657 1253.2280 1304.0982 1344.0454 1370.9611 1393.2496 1422.9863 1429.4414 1492.7539 1554.6329 1571.9068 1602.3076 1633.0850 3124.4628 3150.3769 3173.0498 3177.4044 3187.2572 3188.6553 3586.6298 11.8168 3.9830 14.1511 12.6734 7.1893 10.7013 15.8749 22.9324 4.9264 8.7462 12.2454 8.9332 1.1205 7.2712 32.4267 4.6142 7.9286 2.9897 8.9040 7.9617 2.4644 5.0100 7.3101 4.1897 6.8467 6.3762 3.7095 9.8405 8.0913 11.0033 1.2891 6.9571 1.5819 1.4158 1.3630 7.1175 1.3435 1.3441 2.8102 3.3044 1.3660 2.9578 1.3958 1.7362 1.5137 1.4957 3.1063 3.6571 1.3368 5.8441 4.6474 5.7931 3.7250 3.1757 2.6597 9.6315 8.2446 7.0083 6.7720 1.0902 1.0889 1.0949 1.0963 1.0932 1.0940 1.0661 0.0008 0.0021 0.0102 0.0632 0.0604 0.1304 0.2671 0.4104 0.1122 0.3040 0.4863 0.5181 0.0702 0.5165 2.3314 0.4072 0.7780 0.3002 0.9815 1.1443 0.3650 0.7547 1.2602 0.7956 1.5525 1.6074 1.0632 3.1563 2.6619 3.7293 0.4839 2.6900 0.6281 0.6068 0.5944 3.1048 0.6750 0.7056 1.6453 2.1428 0.9736 2.1334 1.0734 1.3686 1.2339 1.2282 2.7728 3.3842 1.3395 6.2201 5.1465 6.6255 4.4441 3.8232 3.4919 13.7151 12.0025 10.6012 10.6411 6.2706 6.3673 6.4947 6.5211 6.5433 6.5537 8.0805 0.5063 1.2929 0.1476 0.0993 0.0000 0.2512 0.9032 0.2794 0.0028 3.2052 0.5905 0.6483 141.9672 0.6841 0.1326 8.4415 4.6957 1.2747 11.7531 1.3915 23.7392 0.1550 5.6612 14.6033 3.5289 2.8921 2.0113 64.7016 58.8272 71.8412 12.3220 4.0277 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