Gaussian 09 GINC-KIMIK2021 CBGUSER 000008492 EM64L-G09RevD.01 17-Apr-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 167.52939999999995 0 1 AuxInfo=1/0/N:9,11,8,6,10,7,1,5,4,2,3/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.1,11.1/rA:16ClO1O1NNC3C3C3C3C3C3HHHHH/rB:;;s2s3;;s4;s5;s6;s6;s1s7s8;s7s9;s8;s9;s11;s5;s5;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28283.inp" -scrdir="/scratch/" chk=000008492.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 000008492 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 4 5 5 5 6 6 7 7 8 8 9 9 11 10 4 4 6 7 15 16 8 9 10 11 10 12 11 13 14 1.7275 1.2548 1.2548 1.42 1.4129 1.0113 1.0114 1.3949 1.3949 1.3949 1.395 1.3948 1.088 1.395 1.0869 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 7 7 15 4 4 8 5 5 10 6 6 10 6 6 11 1 1 7 7 7 9 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 3 6 6 15 16 16 8 9 9 10 11 11 10 12 12 11 13 13 7 8 8 9 14 14 122.0328 118.9844 118.9829 119.7267 120.2038 120.0695 120.0312 119.9657 120.0031 121.3365 118.6668 119.9967 120.0013 121.1038 118.8949 119.9941 122.0355 117.9703 121.4719 118.5234 120.0047 120.0001 120.7776 119.2224 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 15 15 16 16 4 4 9 9 4 4 8 8 5 5 11 11 5 5 10 10 6 6 12 12 6 6 13 13 4 4 4 4 5 5 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 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 8 9 8 9 10 11 10 11 10 12 10 12 11 13 11 13 1 8 1 8 9 14 9 14 1 7 1 7 7 14 7 14 -179.9999 -0.0046 -0.0059 179.9895 -0.0583 179.9605 -179.9611 0.0576 179.9953 0.0015 0.0 -179.9938 -179.9953 -0.0016 0.0 179.9938 0.0151 -179.981 179.9961 0.0 179.9815 -0.0124 0.0 -179.9939 -179.9962 0.0 -0.0022 179.994 0.0 179.994 -179.994 -0.0001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 82 100 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 16 16 16 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= 3240 NPrTT= 16535 LenC2= 2999 LenP2D= 10629. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 3.69D-04 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01428 0.01521 0.01521 0.01925 0.01964 0.02154 0.02155 0.02155 0.02156 0.02156 0.02157 0.02157 0.09840 0.13545 0.15378 0.16001 0.16009 0.16050 0.16694 0.21551 0.23756 0.24472 0.24998 0.25009 0.25083 0.27753 0.28094 0.34160 0.35099 0.35179 0.35736 0.42290 0.43211 0.43952 0.45628 0.45762 0.45863 0.46300 0.46497 0.49700 0.72107 0.81526 RFO step: Lambda=-3.81998682D-07. 1 2 0.00028089 0.00000007 0.00000061 0.00000061 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 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 3.45487 2.44899 2.44858 2.77272 2.60505 1.92502 1.92052 2.67543 2.67487 2.70437 2.70417 2.63410 2.06469 2.64493 2.06503 2.07036 2.16026 2.05967 2.06325 2.09601 2.10936 2.07782 2.07675 2.08962 2.11681 2.11785 2.12239 2.04294 2.06346 2.08912 2.13060 2.08378 2.07806 2.12135 2.05827 2.08269 2.14223 2.11715 2.07166 2.09437 -3.14143 0.00015 -0.00016 3.14143 0.00002 -3.14159 3.14158 -0.00003 -3.14158 0.00000 0.00001 -3.14159 3.14158 0.00000 -0.00002 3.14159 -0.00001 3.14158 -3.14159 0.00000 -3.14158 0.00001 0.00000 3.14159 3.14159 -0.00001 0.00000 -3.14159 0.00001 -3.14158 3.14159 0.00000 0.00018 -0.00003 -0.00001 -0.00016 -0.00003 0.00001 0.00001 0.00006 0.00007 -0.00006 0.00009 0.00005 0.00006 0.00004 0.00005 0.00000 0.00021 -0.00009 -0.00012 -0.00001 -0.00005 0.00006 -0.00001 0.00007 -0.00006 -0.00001 0.00002 -0.00001 0.00001 0.00003 -0.00004 0.00004 0.00004 -0.00007 0.00004 -0.00008 0.00004 -0.00002 0.00006 -0.00004 -0.00002 -0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00048 -0.00003 -0.00004 -0.00014 -0.00001 0.00000 -0.00001 0.00005 -0.00007 -0.00009 -0.00001 -0.00012 -0.00005 -0.00003 -0.00002 -0.00001 -0.00002 0.00004 -0.00002 -0.00004 0.00008 -0.00004 -0.00002 -0.00002 0.00004 0.00009 0.00004 -0.00014 -0.00019 0.00001 0.00018 0.00003 -0.00007 0.00004 -0.00016 -0.00010 0.00026 0.00000 -0.00004 0.00004 -0.00021 -0.00021 0.00021 0.00021 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00042 -0.00005 -0.00002 -0.00034 -0.00010 0.00001 0.00003 0.00012 0.00019 -0.00015 0.00016 0.00013 0.00018 0.00009 0.00015 -0.00001 0.00072 -0.00035 -0.00037 -0.00007 -0.00034 0.00041 -0.00001 0.00030 -0.00029 -0.00004 0.00005 -0.00001 0.00011 0.00019 -0.00030 0.00022 0.00030 -0.00052 0.00025 -0.00033 0.00008 -0.00011 0.00043 -0.00032 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00091 -0.00008 -0.00007 -0.00049 -0.00011 0.00001 0.00002 0.00017 0.00012 -0.00024 0.00015 0.00001 0.00013 0.00006 0.00013 -0.00002 0.00070 -0.00031 -0.00039 -0.00011 -0.00026 0.00037 -0.00003 0.00028 -0.00025 0.00005 0.00009 -0.00015 -0.00008 0.00021 -0.00013 0.00025 0.00022 -0.00047 0.00009 -0.00042 0.00033 -0.00011 0.00038 -0.00028 -0.00020 -0.00020 0.00020 0.00020 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 3.45578 2.44891 2.44851 2.77224 2.60495 1.92503 1.92054 2.67560 2.67500 2.70413 2.70432 2.63411 2.06482 2.64500 2.06516 2.07034 2.16096 2.05936 2.06286 2.09590 2.10910 2.07819 2.07672 2.08990 2.11656 2.11790 2.12249 2.04279 2.06337 2.08933 2.13048 2.08403 2.07828 2.12087 2.05836 2.08226 2.14256 2.11704 2.07205 2.09410 3.14155 -0.00004 0.00004 -3.14155 0.00001 -3.14159 3.14158 -0.00001 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 3.14159 0.00000 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000207 0.000052 0.001245 0.000281 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.872896e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 3 4 5 5 5 6 6 7 7 8 8 9 9 11 10 4 4 6 7 15 16 8 9 10 11 10 12 11 13 14 1.8282 1.2959 1.2957 1.4673 1.3785 1.0187 1.0163 1.4158 1.4155 1.4311 1.431 1.3939 1.0926 1.3996 1.0928 1.0956 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0001|-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 2 2 3 7 7 15 4 4 8 5 5 10 6 6 10 6 6 11 1 1 7 7 7 9 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 3 6 6 15 16 16 8 9 9 10 11 11 10 12 12 11 13 13 7 8 8 9 14 14 123.7738 118.0104 118.2158 120.0925 120.8574 119.0501 118.9891 119.7264 121.2845 121.3438 121.6043 117.0519 118.2274 119.698 122.0746 119.3918 119.064 121.5442 117.9302 119.3291 122.7407 121.3038 118.6975 119.9987 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 15 15 16 16 4 4 9 9 4 4 8 8 5 5 11 11 5 5 10 10 6 6 12 12 6 6 13 4 4 4 4 5 5 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 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 8 9 8 9 10 11 10 11 10 12 10 12 11 13 11 13 1 8 1 8 9 14 9 14 1 7 1 7 7 14 7 180.0091 0.0088 -0.009 -180.0092 0.001 -179.9997 179.9993 -0.0015 180.0005 0.0 0.0007 -179.9997 -180.0006 0.0001 -0.0009 179.9999 -0.0006 179.9993 180.0001 0.0 -179.9994 0.0005 -0.0001 -180.0003 -180.0004 -0.0003 0.0001 180.0001 0.0006 180.0007 -180.0002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 167.52939999999995 AuxInfo=1/0/N:9,11,8,6,10,7,1,5,4,2,3/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.1,11.1/rA:16ClO1O1NNC3C3C3C3C3C3HHHHH/rB:;;s2s3;;s4;s5;s6;s6;s1s7s8;s7s9;s8;s9;s11;s5;s5;/rC:;;;;;;;;;;;;;;;; 0.000000 6.251149 0.000000 5.207220 2.195279 0.000000 5.123041 1.254802 1.254782 0.000000 3.043320 6.320340 6.332445 5.622436 0.000000 3.992552 2.306000 2.305965 1.419969 4.202504 0.000000 2.728791 4.940987 4.941579 4.209806 1.412920 2.789838 0.000000 2.689090 3.570146 2.728289 2.438152 3.718055 1.394887 2.416022 0.000000 4.517042 2.726999 3.569607 2.437376 3.696807 1.394920 2.416196 2.416083 0.000000 1.727545 4.721544 4.122339 3.714432 2.447863 2.415974 1.394895 1.394820 2.789852 0.000000 4.019451 4.121272 4.721587 3.714059 2.415218 2.416086 1.394964 2.789816 1.395017 2.416048 0.000000 2.803068 3.931785 2.444030 2.684143 4.588739 2.167333 3.394409 1.087968 3.409366 2.143769 3.877638 0.000000 5.603685 2.459668 3.945789 2.698445 4.547278 2.176171 3.387077 3.414345 1.086929 3.876289 2.133028 4.328614 0.000000 4.891460 4.769393 5.676453 4.582022 2.646743 3.395929 2.163228 3.876809 2.146735 3.406365 1.087065 4.964675 2.435534 0.000000 2.616440 7.022624 6.757797 6.200485 1.011329 4.797107 2.106237 4.044036 4.514766 2.658347 3.330799 4.741833 5.439646 3.654611 0.000000 4.052939 6.720574 7.014905 6.179217 1.011371 4.779794 2.111159 4.524141 4.003842 3.357625 2.614424 5.468192 4.673281 2.410057 1.752323 0.000000 1.8335370 0.6182397 0.4623444 -9.99297 -9.98316 -9.96661 -9.94285 -9.93804 -9.93543 -9.21680 -7.04217 -7.02840 -7.02840 -1.13482 -0.96403 -0.88828 -0.83746 -0.81434 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0.00065 0.08556 -0.00011 0.10676 0.20798 0.00010 -0.34735 0.01383 -0.32432 -0.14799 0.14001 -0.38557 0.61634 0.46253 0.30155 -0.15698 -0.07074 -0.67018 -0.38390 0.26855 -0.38267 -0.09384 0.45889 0.06865 0.03900 0.00001 -0.00592 0.00516 0.01713 0.00749 -0.00369 0.00014 -0.00380 0.01300 0.00004 0.00218 -0.01323 0.00201 -0.00239 0.00320 0.00005 0.00017 -0.00004 0.00027 0.00052 -0.00040 -0.00030 0.00029 0.00073 0.00079 0.00032 0.00135 -0.00016 -0.00034 -0.00002 -0.00266 0.00259 0.01082 -0.00740 0.01060 -0.01126 0.01002 -0.02644 -0.01912 -0.02364 -0.09444 0.02290 0.00000 -0.04966 -0.10159 0.00159 -0.03945 0.03144 -0.00002 0.03001 0.06477 -0.00005 -0.00004 -0.00161 0.00001 -0.00768 0.00000 0.01724 0.00001 -0.00007 0.00024 -0.00030 0.04695 -1.32839 -1.04269 -0.00279 0.94926 0.35324 -0.14488 -0.30065 -0.78879 -0.13073 0.10459 0.40655 0.98328 0.00214 -0.24833 -0.07295 -0.00006 0.00007 -0.02336 0.26128 -0.15927 0.01281 0.00017 0.08956 -0.01094 0.00048 0.30984 0.28382 0.16773 0.86442 0.00328 -0.12097 0.00062 -0.27870 -0.00042 0.13171 -0.25114 0.26072 0.26011 -0.18959 0.04011 -0.00090 0.16704 -0.00112 -0.23137 -1.23517 -0.00036 2.40740 -0.15888 0.36745 0.64105 -0.30576 0.50678 -0.45221 -0.73809 -0.93555 -0.26115 -0.34473 -0.47143 -0.43825 0.17033 0.44699 0.12098 -0.46895 -0.05008 0.23790 0.00014 0.01062 0.04615 -0.10017 -0.02245 -0.03748 0.00370 0.02428 0.01635 -0.01375 -0.01915 -0.02461 -0.00591 -0.02515 -0.01994 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74382 1.22404 0.97448 1.00974 1.08856 0.92596 1.79573 1.79029 1.80273 0.22732 0.22777 0.22747 0.84021 0.77111 0.92181 0.77934 0.67531 0.96087 1.13266 0.85891 0.98383 0.91850 1.18678 1.08647 1.05185 0.34366 0.28215 0.36905 1.13266 0.85891 0.98366 0.91879 1.32601 0.94769 1.05171 0.42147 0.20463 0.36884 1.15951 0.83052 0.89703 0.58210 1.02482 0.96343 0.98515 0.17031 0.05588 0.30779 1.15905 0.83140 0.81267 0.76250 0.94648 0.99251 1.20821 0.19395 0.22200 0.55641 1.17423 0.81404 0.76609 0.28455 0.80384 0.95307 0.88453 -0.06367 -0.26547 0.22391 1.17441 0.81396 0.77299 0.27477 0.84435 0.94523 0.78602 -0.05622 -0.39176 0.16485 1.17434 0.81400 0.75365 0.53831 0.90972 0.97000 0.75416 0.09452 0.18743 0.19579 1.17436 0.81405 0.75639 0.54411 0.94470 0.94248 0.74079 0.13440 0.12827 0.20985 1.17424 0.81399 0.73595 0.68326 0.90117 0.84414 0.89032 0.11797 -0.07681 0.27231 1.17427 0.81412 0.74698 0.53256 0.92027 0.92766 0.80970 0.07875 0.10247 0.25587 0.50587 0.18662 0.51024 0.19987 0.51604 0.24267 0.49091 0.18743 0.49509 0.18451 -7.0634 -2.6452 0.0023 7.5424 -73.2567 -65.0519 -71.5277 4.3013 -0.0076 -0.0015 -3.3113 4.8935 -1.5822 4.3013 -0.0076 -0.0015 -59.4439 -57.6990 -0.0023 -0.2104 -33.5729 0.0332 28.0303 -9.8531 0.0009 0.0099 -1855.6794 -711.8763 -71.7887 143.9352 -0.1038 113.6440 0.0014 -0.0042 0.0033 -432.6308 -337.4149 -148.0596 -0.0229 -0.0072 28.1912 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 167.52939999999995 AuxInfo=1/0/N:9,11,8,6,10,7,1,5,4,2,3/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.1,11.1/rA:16ClO1O1NNC3C3C3C3C3C3HHHHH/rB:;;s2s3;;s4;s5;s6;s6;s1s7s8;s7s9;s8;s9;s11;s5;s5;/rC:;;;;;;;;;;;;;;;; 0.000000 6.426465 0.000000 5.340938 2.285912 0.000000 5.270228 1.295949 1.295732 0.000000 3.036253 6.399187 6.395104 5.683597 0.000000 4.102313 2.370306 2.372659 1.467263 4.216349 0.000000 2.800263 5.046527 5.047181 4.305112 1.378535 2.837851 0.000000 2.789617 3.647644 2.767710 2.484109 3.734090 1.415778 2.479661 0.000000 4.638309 2.779063 3.655089 2.493217 3.730245 1.415482 2.467383 2.467656 0.000000 1.828239 4.781140 4.160537 3.751085 2.449649 2.411261 1.431090 1.393905 2.810158 0.000000 4.121124 4.178083 4.802778 3.771863 2.452676 2.430474 1.430984 2.837607 1.399639 2.440996 0.000000 2.946357 3.976212 2.427571 2.689043 4.628017 2.175062 3.476622 1.092588 3.450752 2.180408 3.929962 0.000000 5.730747 2.435279 3.979378 2.692851 4.628848 2.168073 3.465524 3.446474 1.092765 3.902516 2.180237 4.335702 0.000000 4.980096 4.839921 5.776044 4.656793 2.687948 3.426701 2.180291 3.933175 2.166257 3.434952 1.095589 5.025551 2.519159 0.000000 2.558540 7.096402 6.801143 6.250851 1.018678 4.803891 2.084771 4.044609 4.548830 2.655677 3.372824 4.769380 5.516219 3.702498 0.000000 4.045487 6.829616 7.110387 6.271694 1.016297 4.821879 2.090544 4.564450 4.063486 3.373354 2.672239 5.525404 4.796329 2.474648 1.753845 0.000000 1.7789336 0.5927037 0.4445792 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= 126 126 126 126 126 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 3240 NPrTT= 16535 LenC2= 2985 LenP2D= 10550. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 4.09D-04 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 126 126 126 126 126 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -950.574899617727 -950.569416858526 0.005482759201 -950.843103831027 -0.273686972500 -950.783740197438 0.059363633588 -950.844296633532 -0.060556436094 -950.876182725438 -0.031886091906 -950.877330510947 -0.001147785510 -950.877587913074 -0.000257402127 -950.877625907988 -0.000037994914 -950.877627349515 -0.000001441527 -950.877614476409 0.000012873106 -950.877614486942 -0.000000010533 -950.877614380145 0.000000106797 -950.877614493049 -0.000000112904 -950.877614626349 -0.000000133300 -950.877614626832 -0.000000000483 -950.877614626933 -0.000000000101 -950.877614626939 -0.000000000006 -950.877614626933 0.000000000005 -950.877614627 19 9.481411368748e+02 -3.563332312647e+03 1.003016598688e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227446. IVT= 69270 IEndB= 69270 NGot= 939524096 MDV= 905369931 LenX= 905369931 LenY= 905353106 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.77895057e+00 -1.04069732e+00 8.91126420e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 -0.029282451 0.030321213 -0.000001071 0.028344700 -0.046313519 0.000005968 0.011330893 0.053534508 -0.000002278 -0.005141828 0.000131606 -0.000008939 0.023797487 0.008718212 0.000029797 -0.016682674 -0.003690773 0.000004486 -0.058666855 -0.017496573 -0.000032358 -0.006912609 0.014963506 -0.000002424 -0.005525199 -0.022106743 -0.000001502 0.036334812 -0.007833604 0.000005624 0.020836449 -0.009249321 0.000003958 0.004765852 0.002155238 0.000003198 0.007129007 0.000677030 0.000003457 -0.003515649 -0.003858086 0.000000600 -0.004973592 0.003190382 -0.000005074 -0.001838342 -0.003143076 -0.000003441 0.058666855 0.017838663 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -950.891382105164 -950.891995029472 -0.000612924308 -950.891990922369 0.000004107103 -950.891997243764 -0.000006321395 -950.891987581829 0.000009661935 -950.892003983240 -0.000016401411 -950.891938892828 0.000065090412 -950.891939009948 -0.000000117121 -950.891938943968 0.000000065980 -950.891939020762 -0.000000076794 -950.891939022533 -0.000000001771 -950.891939024322 -0.000000001789 -950.891939024428 -0.000000000106 -950.891939024430 -0.000000000002 -950.891939024421 0.000000000010 -950.891939024 15 9.474111146507e+02 -3.537822346277e+03 9.907887602036e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227446. IVT= 69270 IEndB= 69270 NGot= 939524096 MDV= 905369931 LenX= 905369931 LenY= 905353106 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 O O O O O O O O O O O O O O O O O O O O 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 -100.731256 -18.789334 -18.789281 -14.202031 -14.051802 -10.002502 -9.991626 -9.973023 -9.949026 -9.944057 -9.942630 -9.210160 -7.035821 -7.022228 -7.021921 -1.097616 -0.941939 -0.892602 -0.825329 -0.796697 -0.733887 -0.703169 -0.647068 -0.595808 -0.549213 -0.517558 -0.515749 -0.481517 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-0.00026 -0.04258 -0.00025 0.59864 1.20115 -0.00015 -1.98335 -0.21521 1.37499 -0.23814 -0.78998 -0.82267 -0.15622 -0.70724 -1.23850 0.23518 -0.16762 0.27852 0.14373 -0.17067 0.47304 -0.07367 -0.55023 -0.15539 -0.12218 0.00000 0.01279 0.21459 -0.17726 -0.03023 -0.01624 0.01001 0.02258 0.02618 -0.00797 -0.01274 -0.01894 -0.00789 -0.01627 -0.03591 -0.00001 0.00000 -0.00004 -0.00006 0.00026 -0.00002 -0.00031 0.00001 0.00002 -0.00015 0.00011 -0.00022 0.00003 -0.00002 0.00000 0.00037 -0.00031 0.09317 -0.06398 -0.00590 -0.05613 0.01458 -0.08665 -0.07410 -0.06339 -0.18388 -0.08210 -0.05646 0.00001 0.11831 0.01901 -0.07622 -0.00707 0.01935 0.00000 -0.04091 0.00000 0.00000 -0.01141 0.00000 0.00000 0.00139 0.00470 0.00000 0.00000 0.00000 0.01267 0.00000 -0.12488 -0.01367 0.00000 -0.07570 0.04702 -0.07856 -0.00133 0.03602 -0.02258 -0.04462 0.01642 0.13904 -0.02197 0.00000 -0.05979 0.00001 0.00000 0.01092 0.03890 0.10463 0.00710 -0.10393 0.02928 -0.00002 -0.00001 0.00369 -0.10594 0.05823 0.15517 -0.00001 -0.11222 0.00001 0.05714 0.00621 -0.00001 -0.05802 0.03996 0.11666 0.03545 0.11394 -0.00007 0.06443 -0.00009 0.13467 0.23364 -0.00004 -0.36851 0.01454 -0.24322 -0.22804 0.25621 0.45568 0.54976 0.44428 0.28902 -0.07282 -0.14465 -0.50844 -0.54584 0.28628 -0.40757 -0.03966 0.47063 0.09532 0.05004 0.00000 -0.00893 0.00422 0.01903 0.00751 -0.00498 -0.00185 -0.00505 -0.01432 0.00057 0.00129 -0.01495 0.00214 0.00291 0.00352 0.00005 0.00018 -0.00004 0.00024 0.00039 -0.00048 -0.00014 0.00038 0.00067 0.00076 0.00028 0.00133 -0.00026 -0.00035 0.00000 -0.00263 -0.00148 0.01113 -0.00783 0.00734 -0.00932 0.01292 -0.02882 -0.02571 -0.03062 -0.09068 -0.04035 -0.04522 0.00001 0.09386 -0.00042 -0.05846 0.00273 0.03007 0.00001 -0.06579 0.00000 0.00000 -0.00937 0.00000 0.00000 -0.00763 0.01583 0.00000 0.00001 -0.00001 0.00311 -0.00001 -1.34897 0.18383 0.00062 -1.36889 0.20956 -0.31484 -0.35870 0.59900 0.02210 0.16051 0.23945 1.11899 -0.21007 0.00001 0.01185 0.00002 0.00009 -0.01687 0.28768 -0.14581 0.25575 0.04928 -0.27080 0.00007 0.00000 -0.08319 -0.36927 -0.01370 0.82187 -0.00005 -0.08754 -0.00002 -0.24744 -0.02194 -0.00006 -0.20232 0.20489 0.40230 0.13638 0.01172 0.00020 0.21685 0.00011 -0.33748 -1.25419 0.00008 2.39070 -0.12554 0.34792 0.59164 -0.21549 -0.54209 -0.27192 -0.61286 -0.90542 -0.34093 -0.43437 -0.34122 -0.52674 0.21052 0.45739 -0.00267 -0.50911 -0.06906 0.23997 0.00000 0.02076 0.04509 -0.10026 -0.02449 -0.03493 0.00667 0.02577 -0.01395 0.00781 -0.01674 -0.01823 -0.00579 0.02414 -0.01974 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74384 1.22401 0.97472 1.01019 1.08820 0.93289 1.79415 1.79043 1.80281 0.22785 0.22824 0.22779 0.81492 0.76664 0.91902 0.79303 0.72787 0.97963 1.13276 0.85884 0.98993 0.92974 1.18253 1.05322 1.05136 0.35738 0.28808 0.37979 1.13276 0.85884 0.98995 0.92955 1.32619 0.91002 1.05117 0.43484 0.20981 0.37932 1.15965 0.83048 0.89323 0.64553 1.00092 0.94377 0.96671 0.17056 0.05585 0.31655 1.15903 0.83139 0.81453 0.75622 0.95697 0.99859 1.19990 0.18006 0.22900 0.53675 1.17433 0.81409 0.76358 0.34398 0.77883 0.93887 0.87531 -0.07038 -0.26362 0.23302 1.17443 0.81404 0.77200 0.29077 0.85182 0.93043 0.77795 -0.04453 -0.35877 0.17139 1.17436 0.81403 0.75469 0.54769 0.90454 0.96603 0.75262 0.10215 0.17276 0.19895 1.17439 0.81408 0.75704 0.55075 0.94123 0.93273 0.73848 0.12296 0.12239 0.21121 1.17440 0.81399 0.73446 0.71964 0.87395 0.80165 0.88340 0.09652 -0.08759 0.27311 1.17431 0.81417 0.74618 0.53847 0.90935 0.91499 0.81071 0.06907 0.10325 0.26306 0.50145 0.18976 0.50605 0.20606 0.51244 0.25215 0.48499 0.18507 0.49217 0.18420 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl O O N N C C C C C C H H H H H -0.046225 -0.223635 -0.222438 0.016756 -0.662437 0.411993 0.620477 -0.387807 -0.365251 -0.283537 -0.343553 0.308789 0.287891 0.235409 0.329944 0.323624 0.00000 -2.84898560e+00 -1.17117187e+00 1.82586726e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.2414 -2.9768 0.0005 7.8294 -72.4793 -65.7052 -72.0987 5.3867 0.0010 -0.0001 -2.3849 4.3892 -2.0043 5.3867 0.0010 -0.0001 -64.1498 -59.2702 -0.0078 1.8803 -37.6266 0.0034 28.5601 -10.2524 -0.0011 0.0011 -1915.8464 -742.2470 -72.8577 164.2881 0.0341 126.7964 0.0002 0.0278 0.0027 -450.4192 -351.3922 -153.2655 -0.0001 0.0089 32.2720 0 -950.891939 4.261E-9 7.479E-5 -1.7731185,3.2632418,-1.4901233,4.0049039,0.0007585,-0.0000786 C01 [X(C6H5Cl1N2O2)] -2.8489856 -1.1711719 0.0001826 @ -0.000089247 0.000160896 -0.000000214 -0.000111565 -0.000055569 0.000014379 -0.000129788 0.000027999 0.000014410 0.000082127 0.000019132 -0.000040909 -0.000047539 0.000029177 -0.000000892 0.000278732 0.000023331 0.000008526 -0.000038020 0.000108527 0.000001593 0.000001880 0.000009713 0.000002538 -0.000030086 0.000058976 0.000003140 0.000022912 -0.000253290 -0.000000986 -0.000040168 -0.000103191 -0.000001176 -0.000010082 0.000063230 -0.000000078 -0.000008716 -0.000071304 -0.000000205 0.000050875 -0.000014204 -0.000000386 0.000022387 0.000025681 0.000000121 0.000046297 -0.000029102 0.000000141 167.52939999999995 AuxInfo=1/0/N:9,11,8,6,10,7,1,5,4,2,3/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.1,11.1/rA:16ClO1O1NNC3C3C3C3C3C3HHHHH/rB:;;s2s3;;s4;s5;s6;s6;s1s7s8;s7s9;s8;s9;s11;s5;s5;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000008492 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C6H5ClN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 167.52939999999995 0 1 AuxInfo=1/0/N:9,11,8,6,10,7,1,5,4,2,3/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.1,11.1/rA:16ClO1O1NNC3C3C3C3C3C3HHHHH/rB:;;s2s3;;s4;s5;s6;s6;s1s7s8;s7s9;s8;s9;s11;s5;s5;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13960.inp" -scrdir="/scratch/" chk=000008492-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000008492 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000316 0.000078 0.001868 0.000622 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.950417e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 648.7305151921 128 296 128 44 44 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 167.52939999999995 AuxInfo=1/0/N:9,11,8,6,10,7,1,5,4,2,3/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.1,11.1/rA:16ClO1O1NNC3C3C3C3C3C3HHHHH/rB:;;s2s3;;s4;s5;s6;s6;s1s7s8;s7s9;s8;s9;s11;s5;s5;/rC:;;;;;;;;;;;;;;;; 0.000000 6.426466 0.000000 5.340938 2.285912 0.000000 5.270228 1.295949 1.295732 0.000000 3.036253 6.399187 6.395103 5.683597 0.000000 4.102313 2.370306 2.372659 1.467263 4.216348 0.000000 2.800264 5.046527 5.047181 4.305111 1.378535 2.837851 0.000000 2.789618 3.647644 2.767710 2.484109 3.734090 1.415777 2.479661 0.000000 4.638309 2.779064 3.655089 2.493217 3.730245 1.415482 2.467383 2.467656 0.000000 1.828240 4.781140 4.160536 3.751084 2.449649 2.411260 1.431091 1.393904 2.810158 0.000000 4.121125 4.178084 4.802778 3.771863 2.452676 2.430474 1.430984 2.837607 1.399639 2.440997 0.000000 2.946357 3.976212 2.427572 2.689043 4.628016 2.175062 3.476622 1.092589 3.450752 2.180407 3.929962 0.000000 5.730748 2.435280 3.979378 2.692851 4.628848 2.168074 3.465524 3.446475 1.092765 3.902516 2.180237 4.335703 0.000000 4.980097 4.839922 5.776044 4.656793 2.687948 3.426701 2.180291 3.933175 2.166257 3.434953 1.095589 5.025551 2.519159 0.000000 2.558541 7.096402 6.801142 6.250851 1.018678 4.803891 2.084771 4.044608 4.548830 2.655678 3.372824 4.769380 5.516219 3.702498 0.000000 4.045487 6.829616 7.110387 6.271693 1.016297 4.821879 2.090543 4.564449 4.063486 3.373354 2.672239 5.525403 4.796328 2.474647 1.753845 0.000000 C6H5ClN2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 167.52939999999995 AuxInfo=1/0/N:9,11,8,6,10,7,1,5,4,2,3/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.1,11.1/rA:16ClO1O1NNC3C3C3C3C3C3HHHHH/rB:;;s2s3;;s4;s5;s6;s6;s1s7s8;s7s9;s8;s9;s11;s5;s5;/rC:;;;;;;;;;;;;;;;; 1.7789334 0.5927037 0.4445791 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= 3240 NPrTT= 16535 LenC2= 2985 LenP2D= 10550. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 4.09D-04 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 126 126 126 126 126 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -950.583763387449 -950.693831449997 -0.110068062549 -950.843983069010 -0.150151619013 -950.715706932737 0.128276136274 -950.842175643395 -0.126468710658 -950.876112179039 -0.033936535644 -950.890240983733 -0.014128804694 -950.891820990149 -0.001580006416 -950.891897005842 -0.000076015692 -950.891902238989 -0.000005233147 -950.891903207559 -0.000000968570 -950.891943054198 -0.000039846639 -950.891942840152 0.000000214046 -950.891942947408 -0.000000107256 -950.891943142105 -0.000000194697 -950.891943175399 -0.000000033293 -950.891943176345 -0.000000000946 -950.891943176447 -0.000000000102 -950.891943176453 -0.000000000006 -950.891943176458 -0.000000000005 -950.891943176 20 9.474108556145e+02 -3.537821512382e+03 9.907881983987e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227654. IVT= 69478 IEndB= 69478 NGot= 402653184 MDV= 368498811 LenX= 368498811 LenY= 368481986 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= 8256 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 402652892 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35163160. 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 7.25D-15 1.96D-09 XBig12= 8.49D+02 2.57D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 7.25D-15 1.96D-09 XBig12= 4.05D+02 4.62D+00. 48 vectors produced by pass 2 Test12= 7.25D-15 1.96D-09 XBig12= 1.33D+00 1.92D-01. 48 vectors produced by pass 3 Test12= 7.25D-15 1.96D-09 XBig12= 2.32D-03 8.42D-03. 42 vectors produced by pass 4 Test12= 7.25D-15 1.96D-09 XBig12= 8.40D-07 1.59D-04. 13 vectors produced by pass 5 Test12= 7.25D-15 1.96D-09 XBig12= 9.03D-11 1.46D-06. 2 vectors produced by pass 6 Test12= 7.25D-15 1.96D-09 XBig12= 4.90D-14 3.69D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 249 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 106.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 171.005 8.521 112.540 0.004 0.002 36.321 426.550 28.986 286.980 0.012 0.005 51.028 (Enter /mnt/data/applications/G09/g09/l716.exe) PT393S 2017-04-17T06:42:49.000+02:00 -100.73128 -18.78934 -18.78929 -14.20204 -14.05181 -10.00251 -9.99163 -9.97303 -9.94903 -9.94407 -9.94263 -9.21018 -7.03584 -7.02225 -7.02194 -1.09762 -0.94194 -0.89261 -0.82534 -0.79670 -0.73389 -0.70317 -0.64707 -0.59581 -0.54922 -0.51757 -0.51575 -0.48152 -0.45985 -0.44839 -0.42810 -0.42003 -0.41385 -0.39547 -0.39262 -0.34654 -0.31980 -0.31232 -0.30042 -0.26019 -0.25158 -0.24878 -0.22915 -0.21661 -0.12826 -0.07102 -0.04334 -0.03867 0.03362 0.07170 0.07631 0.08329 0.10998 0.13362 0.14398 0.14908 0.16573 0.18140 0.19840 0.23261 0.24046 0.24498 0.28142 0.30497 0.31178 0.31415 0.31840 0.33487 0.33958 0.35786 0.36346 0.36671 0.38439 0.39226 0.40182 0.41376 0.44909 0.46153 0.48139 0.49126 0.52461 0.53428 0.53994 0.57218 0.59130 0.60333 0.63684 0.66165 0.67096 0.67989 0.68619 0.71247 0.73402 0.74060 0.78747 0.82284 0.85586 0.87964 0.88357 0.92191 0.94832 0.96713 1.01263 1.05532 1.12212 1.16357 1.17707 1.27885 1.33628 1.39777 1.43853 1.54739 1.75767 5.85091 5.88627 5.89872 8.79444 22.21342 22.50461 22.54611 22.59644 22.66622 22.73751 31.35156 31.45434 41.45778 41.56708 217.69702 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl O O N N C C C C C C H H H H H -0.046281 -0.223624 -0.222422 0.016759 -0.662373 0.411906 0.620371 -0.387670 -0.365336 -0.283318 -0.343640 0.308734 0.287931 0.235408 0.329936 0.323619 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl O O N N C C C C C C -0.046281 -0.223624 -0.222422 0.016759 -0.008818 0.411906 0.620371 -0.078936 -0.077404 -0.283318 -0.108232 0.00000 2.64631615e+00 1.57663333e+00 1.82049046e-04 1.71005019e+02 8.52119782e+00 1.12540291e+02 3.89098076e-03 1.67996498e-03 3.63209904e+01 -8.0315 -2.6457 -0.0026 -0.0022 -0.0011 5.4829 66.2180 108.7890 169.2557 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 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 66.2178 108.7888 169.2555 170.9006 260.3566 307.6368 337.5313 354.1505 428.5099 454.3051 459.7631 516.3406 529.0741 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