Gaussian 09 GINC-KIMIK2156 CBGUSER 000008712 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 116.1399 0 1 AuxInfo=1/0/N:5,7,8,4,6,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:16SC3C3C3CC3C3C3HHHHHHHH/rB:;s1s2;s2;s2;s3;s4;s6s7;s4;s5;s5;s5;s6;s7;s8;s1;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6318.inp" -scrdir="/scratch/" chk=000008712.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 000008712 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 32 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 0 0 0 0 0 0 0 0 1 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 (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 1 2 2 2 3 4 4 5 5 5 6 6 7 7 8 3 16 3 4 5 6 7 9 10 11 12 8 13 8 14 15 1.7885 1.3413 1.3948 1.3949 1.4955 1.3948 1.3949 1.0869 1.0951 1.095 1.0959 1.3949 1.0873 1.3948 1.0861 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 1 1 2 2 2 7 2 2 2 10 10 11 3 3 8 4 4 8 6 6 7 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 16 4 5 5 2 6 6 7 9 9 10 11 12 11 12 12 8 13 13 8 14 14 7 15 15 97.3829 120.0027 122.0241 117.9731 121.7033 118.3002 119.9965 120.0033 121.0849 118.9118 110.6943 110.7016 111.8208 109.6468 106.9216 106.9099 120.0008 121.4614 118.5376 119.9899 120.0164 119.9937 120.0068 120.0166 119.9766 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 4 4 5 5 3 3 5 5 3 3 3 4 4 4 1 1 2 2 2 2 9 9 3 3 13 13 4 4 14 14 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 2 6 1 6 1 6 7 9 7 9 10 11 12 10 11 12 8 13 8 13 8 14 8 14 7 15 7 15 6 15 6 15 -163.7492 16.3006 -179.9305 0.019 -0.0275 179.9219 -0.0095 179.9727 -179.9163 0.0659 -61.0043 60.7968 179.8914 118.9005 -119.2984 -0.2038 179.9322 0.0646 -0.019 -179.8865 0.0 179.9858 -179.9825 0.0033 0.0095 -179.9642 179.8809 -0.0928 0.0 179.9736 -179.9858 -0.0122 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 83 100 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= 2346 NPrTT= 11516 LenC2= 2278 LenP2D= 8228. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 7.68D-04 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00507 0.00662 0.01603 0.01975 0.02114 0.02156 0.02156 0.02157 0.02157 0.02163 0.02193 0.07108 0.07204 0.15249 0.15583 0.16000 0.16000 0.16000 0.16047 0.16215 0.16770 0.21902 0.22358 0.22900 0.24864 0.25309 0.26221 0.27483 0.33221 0.34188 0.34247 0.34323 0.35123 0.35193 0.35258 0.35354 0.42155 0.42658 0.44458 0.46483 0.47029 0.51090 RFO step: Lambda=-1.84998523D-07. 1 2 3 0.00198283 0.00000428 0.00000000 0.00000424 0.00000087 0.00000087 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 A25 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 3.48345 2.61631 2.69149 2.67885 2.86503 2.67323 2.67008 2.07238 2.09234 2.09208 2.08392 2.66862 2.07243 2.66955 2.06962 2.07019 1.67864 2.05515 2.11484 2.11320 2.04845 2.12332 2.11141 2.12523 2.06700 2.09095 1.94207 1.94255 1.94022 1.86333 1.88595 1.88665 2.09600 2.09989 2.08729 2.08623 2.09689 2.10007 2.09235 2.08743 2.10341 3.13992 -0.00125 -3.14083 0.00034 -0.00008 3.14109 -0.00021 -3.14153 -3.14097 0.00090 -1.05430 1.02166 3.12589 2.08643 -2.12079 -0.01657 3.14090 0.00001 -0.00025 -3.14115 0.00000 -3.14121 3.14132 0.00011 0.00003 3.14144 3.14093 -0.00085 0.00009 -3.14131 3.14130 -0.00010 -0.00003 -0.00007 -0.00002 -0.00003 -0.00005 -0.00006 0.00009 -0.00002 -0.00002 0.00001 0.00001 0.00010 -0.00001 -0.00007 0.00001 0.00000 -0.00004 -0.00001 0.00001 0.00001 -0.00005 0.00000 0.00004 -0.00001 0.00005 -0.00004 0.00000 0.00004 0.00002 0.00000 0.00000 -0.00005 -0.00001 0.00005 -0.00004 0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00004 0.00002 0.00002 0.00004 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00008 -0.00032 0.00004 -0.00008 -0.00021 -0.00027 0.00003 -0.00007 -0.00009 -0.00007 -0.00009 0.00012 -0.00011 -0.00023 -0.00005 -0.00006 0.00040 -0.00009 0.00021 -0.00011 0.00003 -0.00017 0.00014 -0.00005 0.00025 -0.00020 -0.00019 0.00036 0.00014 0.00012 0.00010 -0.00055 -0.00006 0.00016 -0.00011 0.00010 -0.00004 -0.00006 -0.00004 0.00007 -0.00003 -0.00039 -0.00040 0.00020 0.00021 0.00003 0.00004 -0.00001 0.00010 0.00016 0.00027 0.00123 0.00150 0.00114 0.00105 0.00132 0.00096 -0.00041 -0.00047 -0.00041 -0.00047 0.00001 -0.00027 -0.00010 -0.00039 0.00041 0.00034 0.00047 0.00040 -0.00021 -0.00014 0.00007 0.00015 -0.00015 -0.00013 -0.00007 -0.00005 -0.00009 -0.00003 0.00023 -0.00001 -0.00002 0.00006 0.00013 0.00022 0.00002 -0.00002 0.00006 0.00002 -0.00058 -0.00002 -0.00007 0.00008 -0.00024 0.00011 0.00013 -0.00005 0.00026 -0.00021 0.00025 0.00003 -0.00004 0.00003 -0.00003 -0.00024 -0.00005 0.00030 -0.00025 0.00006 -0.00013 0.00006 -0.00008 -0.00001 0.00009 -0.00162 -0.00134 -0.00005 -0.00033 -0.00012 -0.00039 0.00024 0.00018 0.00030 0.00025 0.00356 0.00377 0.00346 0.00349 0.00370 0.00339 0.00021 -0.00042 0.00050 -0.00013 -0.00031 -0.00018 -0.00026 -0.00013 -0.00057 -0.00020 0.00006 0.00043 0.00048 0.00010 0.00034 -0.00004 -0.00007 -0.00045 -0.00003 -0.00013 -0.00030 -0.00031 0.00026 -0.00008 -0.00010 -0.00001 0.00003 0.00034 -0.00009 -0.00026 0.00001 -0.00004 -0.00018 -0.00011 0.00014 -0.00003 -0.00021 -0.00006 0.00027 -0.00009 0.00051 -0.00041 0.00005 0.00039 0.00010 0.00015 0.00006 -0.00079 -0.00011 0.00047 -0.00036 0.00016 -0.00017 0.00000 -0.00012 0.00006 0.00006 -0.00201 -0.00174 0.00015 -0.00012 -0.00009 -0.00036 0.00023 0.00029 0.00047 0.00053 0.00479 0.00527 0.00460 0.00454 0.00502 0.00436 -0.00019 -0.00089 0.00009 -0.00061 -0.00030 -0.00045 -0.00036 -0.00051 -0.00016 0.00014 0.00053 0.00083 0.00026 -0.00004 0.00041 0.00011 3.48338 2.61587 2.69147 2.67872 2.86474 2.67292 2.67035 2.07230 2.09223 2.09207 2.08395 2.66896 2.07234 2.66930 2.06963 2.07015 1.67847 2.05504 2.11498 2.11317 2.04824 2.12326 2.11169 2.12514 2.06750 2.09054 1.94213 1.94294 1.94032 1.86348 1.88601 1.88586 2.09589 2.10036 2.08694 2.08640 2.09672 2.10007 2.09222 2.08749 2.10347 3.13791 -0.00299 -3.14068 0.00022 -0.00017 3.14074 0.00001 -3.14124 -3.14050 0.00142 -1.04951 1.02693 3.13049 2.09097 -2.11577 -0.01221 3.14071 -0.00088 -0.00017 3.14143 -0.00030 3.14153 3.14095 -0.00041 -0.00013 3.14158 3.14146 -0.00002 0.00036 -3.14135 -3.14147 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000029 0.008400 0.001983 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.516462e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 2 2 2 3 4 4 5 5 5 6 6 7 7 8 3 16 3 4 5 6 7 9 10 11 12 8 13 8 14 15 1.8434 1.3845 1.4243 1.4176 1.5161 1.4146 1.4129 1.0967 1.1072 1.1071 1.1028 1.4122 1.0967 1.4127 1.0952 1.0955 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 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 3 3 3 4 1 1 2 2 2 7 2 2 2 10 10 11 3 3 8 4 4 8 6 6 7 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 16 4 5 5 2 6 6 7 9 9 10 11 12 11 12 12 8 13 13 8 14 14 7 15 15 96.1792 117.7512 121.1714 121.0773 117.3675 121.6575 120.975 121.7669 118.4303 119.8029 111.2726 111.3 111.1664 106.7612 108.0567 108.0972 120.0919 120.3151 119.593 119.5324 120.1427 120.3249 119.8826 119.6008 120.5165 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 16 16 4 4 5 5 3 3 5 5 3 3 3 4 4 4 1 1 2 2 2 2 9 9 3 3 13 13 4 4 14 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 2 6 1 6 1 6 7 9 7 9 10 11 12 10 11 12 8 13 8 13 8 14 8 14 7 15 7 15 6 15 6 179.9043 -0.0715 -179.9565 0.0194 -0.0045 179.9714 -0.0122 -179.9965 -179.9643 0.0514 -60.4068 58.5371 179.1001 119.5436 -121.5125 -0.9495 179.9603 0.0003 -0.0146 180.0254 0.0 180.0221 179.9841 0.0061 0.0018 179.9911 179.9621 -0.0486 0.0054 -179.9838 -180.0167 -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 0 116.1399 AuxInfo=1/0/N:5,7,8,4,6,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:16SC3C3C3CC3C3C3HHHHHHHH/rB:;s1s2;s2;s2;s3;s4;s6s7;s4;s5;s5;s5;s6;s7;s8;s1;/rC:;;;;;;;;;;;;;;;; 0.000000 2.786805 0.000000 1.788498 1.394836 0.000000 4.079849 1.394896 2.416012 0.000000 3.138034 1.495511 2.528720 2.477756 0.000000 2.740359 2.415861 1.394809 2.789671 3.801912 0.000000 4.577902 2.416065 2.789885 1.394889 3.768346 2.416072 0.000000 4.048247 2.789619 2.415966 2.415861 4.284520 1.394896 1.394848 0.000000 4.952628 2.166217 3.408124 1.086858 2.685993 3.876390 2.143101 3.393378 0.000000 3.065566 2.143174 2.854652 3.197207 1.095070 4.163418 4.405447 4.791956 3.433636 0.000000 3.062265 2.143198 2.853380 3.199613 1.094983 4.163325 4.408010 4.793470 3.436972 1.790106 0.000000 4.230127 2.157785 3.438434 2.566145 1.095926 4.573641 3.959981 4.779865 2.303971 1.760355 1.760153 0.000000 2.883798 3.410877 2.170460 3.876744 4.695395 1.087330 3.391339 2.139439 4.963313 4.948396 4.948425 5.553775 0.000000 5.663897 3.400359 3.875942 2.154278 4.631399 3.400205 1.086057 2.154000 2.463667 5.291601 5.294938 4.625431 4.284042 0.000000 4.894596 3.875820 3.400399 3.400072 5.370652 2.154407 2.153938 1.086201 4.287207 5.858744 5.860593 5.842901 2.457771 2.480489 0.000000 1.341280 3.669518 2.369444 4.766575 4.329389 2.649010 4.911667 4.033854 5.756778 4.367286 4.209135 5.396691 2.288536 5.961485 4.645123 0.000000 2.8078882 1.5375789 1.0004081 -9.90030 -9.89811 -9.88578 -7.69385 -5.71708 -5.71122 -5.70260 -0.80023 -0.72870 -0.70735 -0.65227 -0.61830 -0.55421 -0.52320 -0.46164 -0.42666 -0.41384 -0.38466 -0.38139 -0.36854 -0.34374 -0.32881 -0.32291 -0.30801 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0.14099 0.03420 -0.12098 0.06843 -0.09288 -0.14048 -0.05712 -0.11692 0.01691 -0.25582 -0.18050 -0.02870 -0.23256 -0.04610 -0.25077 0.66772 0.18073 -0.56270 -0.38621 0.73214 -0.20824 0.03520 0.04426 -0.01627 -0.25173 -0.05662 0.14526 -0.12206 0.11826 0.04077 -0.02237 -0.00225 -0.17129 0.02394 0.00663 0.00151 0.00201 0.00431 0.00029 0.00276 -0.00188 0.00385 0.00027 -0.00057 -0.00030 -0.00020 0.00087 0.00011 0.00022 0.00012 0.00413 -0.00373 -0.00197 -0.00010 0.00407 0.03013 -0.00748 0.03709 0.02563 0.03824 0.03371 0.06967 0.06443 -0.12010 -0.09010 0.08018 -0.03566 -0.09764 -0.06713 -0.10931 -0.03125 -0.09090 -0.04427 0.00821 -0.02311 -0.23327 -0.09093 1.08874 -0.69872 0.08044 0.22765 0.03172 0.00181 -0.08415 0.04457 -0.06653 -0.27781 -0.34467 0.18168 -0.26030 -0.01606 -0.16490 -0.27291 -0.01620 -0.30287 -0.03082 -0.05049 -0.36618 -0.02997 -0.22431 0.03972 0.04203 -0.04383 -0.13574 0.16285 0.00299 0.00058 -0.19939 -0.10210 -0.29816 -0.31039 -0.22551 -0.25021 -0.29577 -0.05718 -0.06683 0.58902 -0.27387 0.11333 -1.79311 -0.00828 0.57580 0.76472 -0.70871 -0.09390 0.25705 -0.09336 0.14081 0.48722 0.02898 -0.18631 0.16334 -0.23123 0.08243 0.05257 -0.00482 0.41762 -0.27748 0.00215 -0.03973 0.00000 -0.02410 -0.00930 -0.01201 0.01279 -0.05749 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74099 1.22743 0.97663 1.00878 1.07063 0.89630 1.79641 1.79200 1.80993 0.21106 0.21126 0.20968 0.67771 0.62970 0.84179 0.54152 0.39549 0.96802 1.17433 0.81397 0.75928 0.32858 0.92502 0.90477 0.78163 -0.12288 -0.28467 0.18520 1.17433 0.81390 0.73956 0.68033 0.85952 0.93770 0.82176 0.02634 0.03025 0.26944 1.17437 0.81403 0.75520 0.51861 0.92022 0.94283 0.76769 0.05868 0.22430 0.24743 1.17415 0.81429 0.72438 0.71773 0.91191 0.90946 0.93496 0.18529 0.20973 0.23249 1.17434 0.81407 0.75301 0.48144 0.91602 0.93541 0.78578 -0.05821 0.18340 0.24112 1.17437 0.81414 0.75579 0.49687 0.94160 0.92194 0.76518 0.13406 -0.01765 0.24650 1.17438 0.81414 0.75606 0.50606 0.93139 0.93057 0.76402 0.08667 0.04180 0.24177 0.52049 0.23758 0.51154 0.24896 0.51057 0.24484 0.51503 0.25708 0.52041 0.24713 0.52060 0.24644 0.52019 0.24596 0.51398 0.37174 -0.9328 -0.2713 -0.3282 1.0254 -54.9408 -45.6649 -59.4135 0.2218 -0.6556 1.2401 -1.6011 7.6749 -6.0738 0.2218 -0.6556 1.2401 -77.1688 14.2089 0.6919 -13.8896 9.9685 -0.7779 -15.6689 10.8162 -2.8768 2.6537 -927.7633 -539.8501 -75.7570 64.3965 -0.2240 31.9545 5.2617 1.2397 -1.3469 -231.9523 -178.7269 -123.3367 4.9025 -6.2565 24.3725 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.1399 AuxInfo=1/0/N:5,7,8,4,6,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:16SC3C3C3CC3C3C3HHHHHHHH/rB:;s1s2;s2;s2;s3;s4;s6s7;s4;s5;s5;s5;s6;s7;s8;s1;/rC:;;;;;;;;;;;;;;;; 0.000000 2.800070 0.000000 1.843365 1.424277 0.000000 4.117810 1.417589 2.432774 0.000000 3.075238 1.516111 2.561743 2.554796 0.000000 2.852422 2.470543 1.414611 2.812713 3.863539 0.000000 4.668205 2.472847 2.825267 1.412948 3.862183 2.444934 0.000000 4.163906 2.855683 2.449199 2.441268 4.371787 1.412172 1.412666 0.000000 4.966282 2.166213 3.424176 1.096658 2.742729 3.909367 2.177006 3.435274 0.000000 2.979330 2.177746 2.890833 3.285460 1.107217 4.226309 4.509409 4.884535 3.507968 0.000000 2.952259 2.177985 2.878947 3.296921 1.107080 4.218623 4.518314 4.885520 3.526346 1.777229 0.000000 4.176258 2.173028 3.475512 2.652622 1.102761 4.643294 4.063998 4.877361 2.376024 1.788555 1.788902 0.000000 3.000882 3.463550 2.184026 3.909391 4.744246 1.096683 3.436347 2.174065 5.006047 4.992632 4.980858 5.614939 0.000000 5.763251 3.460112 3.920440 2.179449 4.733579 3.439853 1.095195 2.181145 2.507968 5.406364 5.419060 4.740686 4.343470 0.000000 5.025539 3.951151 3.438942 3.439025 5.467260 2.173172 2.183442 1.095499 4.347191 5.959104 5.960059 5.954080 2.494881 2.521914 0.000000 1.384494 3.739494 2.421617 4.852671 4.350266 2.740258 5.031409 4.151839 5.837308 4.284752 4.261344 5.433303 2.357841 6.096709 4.769084 0.000000 2.7949408 1.4696973 0.9690836 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= 103 103 103 103 103 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 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= 2346 NPrTT= 11516 LenC2= 2272 LenP2D= 8168. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 8.43D-04 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 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= 103 103 103 103 103 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -668.959582327388 -669.010179917940 -0.050597590553 -669.125447930191 -0.115268012250 -669.122922246481 0.002525683710 -669.131245923838 -0.008323677356 -669.132696272923 -0.001450349086 -669.132701245831 -0.000004972908 -669.132703974220 -0.000002728389 -669.132821999510 -0.000118025290 -669.132821928343 0.000000071167 -669.132822111186 -0.000000182843 -669.132822205522 -0.000000094336 -669.132822208903 -0.000000003381 -669.132822209024 -0.000000000122 -669.132822209050 -0.000000000026 -669.132822209052 -0.000000000003 -669.132822209 16 6.671157488445e+02 -2.385467928700e+03 6.440889455194e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15899465. IVT= 52902 IEndB= 52902 NGot= 2818572288 MDV= 2803610857 LenX= 2803610857 LenY= 2803599600 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.66979009e-01 -1.06755028e-01 -1.29106972e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.031431585 0.016549185 0.005245496 0.012201547 0.020914268 0.000861452 -0.005947961 -0.012319910 -0.002234659 -0.011619420 -0.000523869 0.000451047 0.005018682 0.004535158 0.000016858 -0.010026811 -0.008973199 0.000342731 -0.013506519 0.005667251 0.000122332 -0.008303238 -0.006627277 -0.000575637 0.002849612 0.005941161 -0.000070612 0.008165299 -0.001230897 0.003327544 0.008155698 -0.002144682 -0.003291454 -0.003008637 0.003892712 0.000189142 0.002179749 -0.006010696 0.000361604 -0.006244680 0.002325678 0.000003658 -0.004667847 -0.004414210 -0.000037658 -0.006677059 -0.017580673 -0.004711843 0.031431585 0.008527056 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -669.140241245460 -669.140259745111 -0.000018499651 -669.140260073656 -0.000000328545 -669.140260111744 -0.000000038088 -669.140260185564 -0.000000073820 -669.140260189392 -0.000000003828 -669.140260189562 -0.000000000170 -669.140260189590 -0.000000000028 -669.140260189593 -0.000000000003 -669.140260190 9 6.665715400919e+02 -2.372678372981e+03 6.380181731428e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15898935. IVT= 52902 IEndB= 52902 NGot= 2818572288 MDV= 2803610857 LenX= 2803610857 LenY= 2803599600 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= 5460 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 O O O O O O O O O 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 -88.094208 -9.942251 -9.921064 -9.912381 -9.908629 -9.906529 -9.904820 -9.893083 -7.696473 -5.719771 -5.714507 -5.705305 -0.788590 -0.717703 -0.700303 -0.648013 -0.616992 -0.548138 -0.522388 -0.455783 -0.423971 -0.408514 -0.375767 -0.375377 -0.368775 -0.344514 -0.331945 -0.320991 -0.305744 -0.287939 -0.259688 -0.222030 -0.192079 -0.038109 -0.034717 -0.007319 0.025453 0.095068 0.105950 0.119077 0.130543 0.136087 0.143897 0.160398 0.178511 0.180321 0.222301 0.231491 0.251107 0.257872 0.264583 0.288357 0.296517 0.338806 0.345839 0.354586 0.360808 0.369991 0.371258 0.399025 0.407569 0.408948 0.411354 0.431045 0.442072 0.456785 0.490812 0.505069 0.547355 0.560751 0.607945 0.612945 0.621887 0.637725 0.698049 0.716004 0.781112 0.802090 0.891518 0.898474 0.937701 0.953815 0.996473 1.018323 1.067318 1.082820 1.114854 1.149063 1.196643 1.277082 1.302325 1.454565 5.094186 5.144144 5.212566 7.411518 22.285965 22.534996 22.566262 22.625237 22.660976 22.667793 22.779091 191.659176 121.095996 15.955494 15.956198 15.955337 15.956155 15.955295 15.956154 15.955902 18.390920 17.450787 17.458809 17.472757 1.530075 1.818230 1.566053 1.890562 1.554208 1.429049 1.561793 1.090691 1.307164 1.368592 0.922236 1.394393 1.273595 1.196202 1.559885 1.005968 1.392977 1.750885 1.327624 1.171406 1.614377 1.401395 1.480951 1.557035 2.137843 1.680403 1.186345 1.262217 1.171494 1.177864 1.098776 1.031196 0.941840 1.260628 1.100027 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-0.00900 -0.15076 0.44113 0.09396 -0.18107 -0.09206 -0.31189 0.08778 -0.00040 -0.00878 0.41897 -0.25957 0.00216 -0.03880 0.00664 -0.02720 0.01334 -0.01028 0.01371 -0.05408 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74103 1.22737 0.97737 1.00842 1.07422 0.91028 1.79465 1.79039 1.81132 0.21150 0.21161 0.20978 0.65184 0.60601 0.85489 0.53429 0.40294 1.01602 1.17440 0.81402 0.75834 0.36568 0.91176 0.89057 0.77383 -0.11509 -0.26383 0.19452 1.17445 0.81392 0.74031 0.69228 0.83390 0.92084 0.80810 0.01202 0.05797 0.26979 1.17441 0.81407 0.75462 0.53485 0.90780 0.93540 0.76257 0.04740 0.21294 0.25343 1.17418 0.81432 0.72222 0.73312 0.89939 0.90633 0.92904 0.18423 0.21698 0.23062 1.17438 0.81412 0.75213 0.50190 0.90309 0.92860 0.78418 -0.07345 0.17099 0.24756 1.17441 0.81419 0.75493 0.51168 0.93270 0.91131 0.76408 0.12805 -0.01083 0.25050 1.17442 0.81417 0.75566 0.52332 0.92168 0.92254 0.76005 0.08485 0.03506 0.24615 0.51626 0.25264 0.50581 0.25050 0.50591 0.25088 0.51141 0.26220 0.51552 0.26091 0.51573 0.25582 0.51567 0.25537 0.49472 0.38855 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S C C C C C C C H H H H H H H H -0.033923 0.495789 -0.323578 -0.397498 -0.810425 -0.203510 -0.231019 -0.237907 0.231094 0.243681 0.243209 0.226388 0.223567 0.228450 0.228958 0.116724 0.00000 -3.28739277e-01 -1.18709265e-01 4.92804450e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8356 -0.3017 0.0125 0.8885 -54.2026 -45.5162 -60.2466 0.1694 -0.0748 0.3692 -0.8808 7.8056 -6.9248 0.1694 -0.0748 0.3692 -76.2470 11.1379 6.4230 -13.0514 8.3658 2.4068 -16.3290 10.1301 1.2022 0.1128 -968.6089 -530.9023 -78.0055 57.2020 10.4542 26.0178 -4.9345 11.9241 -9.3286 -235.6630 -190.4570 -123.7892 -1.5416 1.9061 23.0486 0 -669.1402602 9.732E-9 5.995E-5 -0.6548687,5.8032742,-5.1484055,0.1259295,-0.0556367,0.2744932 C01 [X(C7H8S1)] -0.3287393 -0.1187093 0.004928 @ -0.000017690 -0.000040329 -0.000005596 0.000045070 0.000013690 -0.000000213 -0.000104230 -0.000027468 0.000027139 0.000148811 0.000083715 -0.000035729 -0.000038304 -0.000113722 0.000060469 0.000216439 -0.000019600 0.000034505 -0.000040779 -0.000124244 0.000002002 -0.000137012 0.000083419 -0.000018910 -0.000035670 -0.000018999 -0.000009951 0.000007472 -0.000014642 -0.000027309 -0.000008208 0.000059295 -0.000026029 0.000022755 0.000016211 -0.000002891 -0.000051158 0.000010105 -0.000019935 -0.000002019 0.000018133 0.000011769 0.000000216 0.000008770 0.000005827 -0.000005691 0.000065666 0.000004851 116.1399 AuxInfo=1/0/N:5,7,8,4,6,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:16SC3C3C3CC3C3C3HHHHHHHH/rB:;s1s2;s2;s2;s3;s4;s6s7;s4;s5;s5;s5;s6;s7;s8;s1;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2109 CBGUSER 000008712 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C7H8S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 116.1399 0 1 AuxInfo=1/0/N:5,7,8,4,6,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:16SC3C3C3CC3C3C3HHHHHHHH/rB:;s1s2;s2;s2;s3;s4;s6s7;s4;s5;s5;s5;s6;s7;s8;s1;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-387.inp" -scrdir="/scratch/" chk=000008712-Freq.chk nprocshared=8 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 000008712 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 32 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 0 0 0 0 0 0 0 0 1 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 (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| 0.000211 0.000069 0.028025 0.007639 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.714016e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 398.9484082057 104 236 104 33 33 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 0 116.1399 AuxInfo=1/0/N:5,7,8,4,6,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:16SC3C3C3CC3C3C3HHHHHHHH/rB:;s1s2;s2;s2;s3;s4;s6s7;s4;s5;s5;s5;s6;s7;s8;s1;/rC:;;;;;;;;;;;;;;;; 0.000000 2.800069 0.000000 1.843365 1.424277 0.000000 4.117810 1.417589 2.432774 0.000000 3.075238 1.516111 2.561743 2.554797 0.000000 2.852422 2.470543 1.414612 2.812713 3.863540 0.000000 4.668205 2.472848 2.825267 1.412948 3.862184 2.444934 0.000000 4.163906 2.855682 2.449199 2.441267 4.371786 1.412172 1.412666 0.000000 4.966282 2.166213 3.424175 1.096657 2.742730 3.909367 2.177005 3.435273 0.000000 2.979330 2.177746 2.890834 3.285460 1.107217 4.226309 4.509409 4.884535 3.507968 0.000000 2.952259 2.177985 2.878947 3.296921 1.107080 4.218624 4.518314 4.885520 3.526346 1.777230 0.000000 4.176258 2.173028 3.475512 2.652622 1.102762 4.643294 4.063998 4.877360 2.376024 1.788555 1.788902 0.000000 3.000882 3.463550 2.184027 3.909392 4.744246 1.096683 3.436347 2.174065 5.006047 4.992632 4.980859 5.614940 0.000000 5.763251 3.460112 3.920440 2.179448 4.733579 3.439853 1.095195 2.181145 2.507967 5.406364 5.419059 4.740686 4.343471 0.000000 5.025539 3.951150 3.438941 3.439024 5.467260 2.173171 2.183442 1.095499 4.347190 5.959104 5.960059 5.954080 2.494881 2.521914 0.000000 1.384494 3.739494 2.421618 4.852672 4.350266 2.740259 5.031409 4.151839 5.837307 4.284753 4.261344 5.433303 2.357841 6.096709 4.769083 0.000000 C7H8S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.1399 AuxInfo=1/0/N:5,7,8,4,6,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:16SC3C3C3CC3C3C3HHHHHHHH/rB:;s1s2;s2;s2;s3;s4;s6s7;s4;s5;s5;s5;s6;s7;s8;s1;/rC:;;;;;;;;;;;;;;;; 2.7949409 1.4696975 0.9690837 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= 2346 NPrTT= 11516 LenC2= 2272 LenP2D= 8168. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 8.43D-04 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 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= 103 103 103 103 103 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -668.980992606793 -669.025620152428 -0.044627545635 -669.131964737356 -0.106344584928 -669.129026415356 0.002938322000 -669.138379418110 -0.009353002754 -669.140209138420 -0.001829720310 -669.140214567384 -0.000005428964 -669.140217315826 -0.000002748442 -669.140244784843 -0.000027469017 -669.140244695724 0.000000089119 -669.140244848740 -0.000000153016 -669.140244963723 -0.000000114983 -669.140244967438 -0.000000003715 -669.140244967507 -0.000000000070 -669.140244967524 -0.000000000017 -669.140244967519 0.000000000006 -669.140244968 16 6.665714879316e+02 -2.372678287021e+03 6.380181459166e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=15898691. IVT= 52658 IEndB= 52658 NGot= 2818572288 MDV= 2803611101 LenX= 2803611101 LenY= 2803599844 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= 5460 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= 2818572020 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=15891390. 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= 5460 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= 4.59D-15 1.96D-09 XBig12= 2.55D+02 8.70D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 4.59D-15 1.96D-09 XBig12= 3.81D+01 1.43D+00. 48 vectors produced by pass 2 Test12= 4.59D-15 1.96D-09 XBig12= 3.13D-01 8.84D-02. 48 vectors produced by pass 3 Test12= 4.59D-15 1.96D-09 XBig12= 9.49D-05 1.21D-03. 29 vectors produced by pass 4 Test12= 4.59D-15 1.96D-09 XBig12= 2.07D-08 1.82D-05. 5 vectors produced by pass 5 Test12= 4.59D-15 1.96D-09 XBig12= 4.43D-12 2.62D-07. 1 vectors produced by pass 6 Test12= 4.59D-15 1.96D-09 XBig12= 6.89D-16 3.46D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 227 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 86.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 120.850 -1.419 100.191 0.012 0.005 39.710 236.538 -4.077 196.211 0.009 0.005 57.785 (Enter /mnt/data/applications/G09/g09/l716.exe) PT233.100S 2017-04-17T06:02:34.000+02:00 -88.09422 -9.94225 -9.92106 -9.91238 -9.90863 -9.90652 -9.90482 -9.89309 -7.69648 -5.71978 -5.71452 -5.70531 -0.78859 -0.71770 -0.70030 -0.64801 -0.61699 -0.54814 -0.52239 -0.45578 -0.42397 -0.40851 -0.37577 -0.37538 -0.36878 -0.34452 -0.33194 -0.32099 -0.30574 -0.28794 -0.25969 -0.22203 -0.19208 -0.03811 -0.03471 -0.00732 0.02546 0.09507 0.10595 0.11908 0.13055 0.13609 0.14390 0.16040 0.17852 0.18033 0.22233 0.23152 0.25112 0.25788 0.26459 0.28834 0.29652 0.33882 0.34588 0.35459 0.36081 0.37000 0.37127 0.39902 0.40758 0.40895 0.41137 0.43107 0.44208 0.45679 0.49081 0.50507 0.54735 0.56074 0.60793 0.61296 0.62186 0.63772 0.69806 0.71600 0.78111 0.80210 0.89151 0.89848 0.93770 0.95383 0.99647 1.01836 1.06731 1.08285 1.11485 1.14908 1.19664 1.27710 1.30234 1.45457 5.09419 5.14416 5.21254 7.41150 22.28597 22.53499 22.56627 22.62523 22.66098 22.66779 22.77909 191.65916 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S C C C C C C C H H H H H H H H -0.033901 0.495806 -0.323574 -0.397458 -0.810422 -0.203492 -0.231105 -0.237921 0.231068 0.243695 0.243225 0.226383 0.223550 0.228479 0.228958 0.116709 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 S C C C C C C C 0.082809 0.495806 -0.323574 -0.166390 -0.097119 0.020058 -0.002626 -0.008963 0.00000 -2.89099327e-01 -1.96394289e-01 2.06643513e-03 1.20849943e+02 -1.41859732e+00 1.00190695e+02 1.15698117e-02 5.47389585e-03 3.97100556e+01 -11.1722 -6.9770 -0.0018 0.0003 0.0023 11.8607 133.7024 148.9669 205.5463 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 133.6874 148.9661 205.5413 227.8259 238.0567 355.3770 415.1043 432.3466 516.2231 539.4856 660.5440 713.1878 747.3669 783.3921 853.4333 887.1755 932.0604 978.0110 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