Gaussian 09 GINC-KIMIK2160 CBGUSER 000007221 EM64L-G09RevD.01 14-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 128.1506 0 1 AuxInfo=1/0/N:7,8,4,6,5,9,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:15SC3C3C3C3C3C3C3C3HHHHHH/rB:;s1s2;s2;s2;s3;s4;s6s7;s1s5;s4;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27669.inp" -scrdir="/scratch/" chk=000007221.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 000007221 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 32 12 12 12 12 12 12 12 12 1 1 1 1 1 1 31.9720718 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 0 0 0 0 0 0 0 0 0 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 (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 6 6 7 7 8 9 3 9 3 4 5 6 7 10 9 11 8 12 8 13 14 15 1.7244 1.7045 1.3982 1.4159 1.4354 1.4087 1.3974 1.0873 1.3746 1.0831 1.3961 1.0863 1.3877 1.0864 1.0866 1.0809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 3 3 8 4 4 8 6 6 7 1 1 5 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 4 5 5 2 6 6 7 10 10 9 11 11 8 12 12 8 13 13 7 14 14 5 15 15 92.4851 118.2116 111.2123 130.5761 111.3622 127.1136 121.5242 120.4089 120.1255 119.4656 112.9075 124.2113 122.8812 118.902 120.9756 120.1224 120.3222 119.7154 119.9623 120.631 119.5681 119.8009 112.033 120.4767 127.4904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 3 3 4 4 5 5 3 3 5 5 3 3 4 4 1 1 2 2 2 2 10 10 2 2 11 11 3 3 12 12 4 4 13 13 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 3 3 9 9 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 8 8 8 8 2 6 5 15 1 6 1 6 7 10 7 10 9 11 9 11 8 12 8 12 8 13 8 13 1 15 1 15 7 14 7 14 6 14 6 14 0.0 180.0 0.0 180.0 180.0 0.0 0.0 180.0 0.0 179.9939 180.0 -0.0061 0.0 180.0 180.0 0.0 180.0 0.0062 0.0 -179.9938 0.0 180.0 -179.9939 0.0061 0.0 180.0 180.0 0.0 0.0 179.9939 179.9939 -0.0122 0.0 -179.9939 180.0 0.0061 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 87 100 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 15 15 15 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= 2485 NPrTT= 12452 LenC2= 2398 LenP2D= 8769. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 7.02D-04 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01758 0.01820 0.01910 0.01975 0.02010 0.02026 0.02045 0.02063 0.02171 0.02175 0.02206 0.02227 0.12026 0.16000 0.16000 0.16004 0.16008 0.16159 0.21107 0.22014 0.23332 0.23940 0.24721 0.26246 0.32962 0.35142 0.35218 0.35245 0.35268 0.35643 0.36022 0.39730 0.40639 0.40789 0.44084 0.45313 0.46049 0.47432 0.50197 RFO step: Lambda=-3.50444137D-06. 1 2 0.00071820 0.00000095 0.00000090 0.00000009 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 D33 D34 D35 D36 3.43460 3.41738 2.71010 2.68735 2.74555 2.66338 2.65822 2.07114 2.60195 2.06566 2.66722 2.06917 2.69033 2.07026 2.07010 2.05790 1.56310 2.07066 1.96351 2.24901 1.93999 2.21267 2.13052 2.08792 2.08964 2.10563 1.98292 2.15242 2.14784 2.06229 2.11602 2.10488 2.10704 2.09230 2.08384 2.10795 2.08599 2.08925 1.97525 2.06667 2.24127 0.00000 -3.14159 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 0.00001 -3.14157 -3.14159 0.00002 0.00000 -3.14159 -3.14159 0.00000 3.14159 -0.00002 -0.00001 3.14157 -0.00001 3.14159 3.14158 -0.00002 0.00000 -3.14159 3.14159 0.00000 0.00001 -3.14157 -3.14157 0.00003 0.00000 3.14158 3.14159 -0.00002 -0.00039 0.00001 -0.00080 0.00013 0.00021 0.00021 0.00013 -0.00008 -0.00010 -0.00010 0.00001 -0.00011 -0.00047 -0.00008 -0.00004 -0.00004 0.00027 -0.00009 0.00018 -0.00009 -0.00009 -0.00010 0.00019 0.00001 0.00007 -0.00007 0.00004 -0.00008 0.00004 -0.00010 0.00013 -0.00003 0.00001 -0.00009 0.00007 -0.00002 -0.00005 0.00008 -0.00040 -0.00017 0.00057 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00072 0.00085 -0.00028 -0.00008 -0.00016 -0.00018 -0.00004 -0.00002 -0.00028 0.00003 0.00003 -0.00005 -0.00015 -0.00005 -0.00005 -0.00006 -0.00032 0.00000 0.00014 -0.00015 0.00004 -0.00014 0.00010 -0.00002 -0.00002 0.00004 0.00014 -0.00022 0.00007 -0.00008 0.00009 -0.00001 -0.00002 0.00010 -0.00008 0.00002 0.00004 -0.00006 0.00000 -0.00054 0.00054 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00140 0.00003 -0.00168 0.00036 0.00062 0.00057 0.00035 -0.00020 0.00003 -0.00025 0.00008 -0.00028 -0.00081 -0.00020 -0.00007 -0.00008 0.00120 -0.00037 0.00059 -0.00022 -0.00057 -0.00021 0.00078 -0.00005 0.00047 -0.00042 0.00023 -0.00050 0.00027 -0.00050 0.00073 -0.00024 0.00015 -0.00065 0.00049 -0.00002 -0.00045 0.00048 -0.00146 -0.00145 0.00291 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00003 0.00000 0.00001 0.00000 0.00001 -0.00068 0.00088 -0.00195 0.00028 0.00046 0.00039 0.00031 -0.00022 -0.00025 -0.00023 0.00010 -0.00033 -0.00096 -0.00025 -0.00013 -0.00014 0.00089 -0.00036 0.00073 -0.00037 -0.00053 -0.00035 0.00088 -0.00007 0.00045 -0.00038 0.00038 -0.00072 0.00034 -0.00058 0.00082 -0.00025 0.00013 -0.00054 0.00041 0.00000 -0.00042 0.00042 -0.00146 -0.00199 0.00346 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00003 0.00000 0.00001 0.00000 0.00001 3.43392 3.41826 2.70814 2.68762 2.74601 2.66377 2.65853 2.07092 2.60170 2.06543 2.66732 2.06884 2.68937 2.07001 2.06997 2.05776 1.56399 2.07030 1.96424 2.24865 1.93946 2.21232 2.13140 2.08785 2.09009 2.10525 1.98330 2.15171 2.14818 2.06171 2.11684 2.10463 2.10717 2.09176 2.08425 2.10794 2.08557 2.08967 1.97379 2.06467 2.24473 0.00000 -3.14159 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 -3.14159 0.00001 0.00000 -3.14159 3.14159 0.00000 3.14159 -0.00001 0.00000 3.14159 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00001 0.00000 3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000804 0.000159 0.003655 0.000718 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.356395e-06 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 6 6 7 7 8 9 3 9 3 4 5 6 7 10 9 11 8 12 8 13 14 15 1.8175 1.8084 1.4341 1.4221 1.4529 1.4094 1.4067 1.096 1.3769 1.0931 1.4114 1.095 1.4237 1.0955 1.0954 1.089 -DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0008|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-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 = -0.0005|-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 9 3 3 8 4 4 8 6 6 7 1 1 5 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 4 5 5 2 6 6 7 10 10 9 11 11 8 12 12 8 13 13 7 14 14 5 15 15 89.559 118.6401 112.5009 128.859 111.1534 126.7768 122.0698 119.6287 119.7275 120.6438 113.6131 123.3247 123.0622 118.1603 121.2391 120.6006 120.7247 119.8802 119.3951 120.7764 119.5182 119.7055 113.1735 118.4113 128.4152 -DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = -0.0001|-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 = 0.0001|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = 0.0006 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 9 9 3 3 4 4 5 5 3 3 5 5 3 3 4 4 1 1 2 2 2 2 10 10 2 2 11 11 3 3 12 12 4 4 13 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 3 3 9 9 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 8 8 8 2 6 5 15 1 6 1 6 7 10 7 10 9 11 9 11 8 12 8 12 8 13 8 13 1 15 1 15 7 14 7 14 6 14 6 0.0001 -180.0 -0.0001 180.0 -180.0001 -0.0001 0.0 180.0 0.0005 -179.9989 -179.9996 0.001 0.0 -179.9999 180.0001 0.0002 179.9996 -0.001 -0.0004 179.9989 -0.0004 -180.0003 179.999 -0.0009 0.0 -180.0 180.0 0.0 0.0005 -179.9987 -179.9988 0.002 -0.0001 179.9991 179.9998 -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 0 128.1506 AuxInfo=1/0/N:7,8,4,6,5,9,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:15SC3C3C3C3C3C3C3C3HHHHHH/rB:;s1s2;s2;s2;s3;s4;s6s7;s1s5;s4;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;; 0.000000 2.585604 0.000000 1.724433 1.398242 0.000000 3.925552 1.415854 2.414840 0.000000 2.559806 1.435429 2.338366 2.590179 0.000000 2.808862 2.449349 1.408710 2.804505 3.673019 0.000000 4.499815 2.441334 2.784273 1.397357 3.822711 2.418479 0.000000 4.062697 2.814712 2.415501 2.415842 4.236544 1.396107 1.387700 0.000000 1.704503 2.342199 2.476669 3.720646 1.374560 3.873179 4.753364 4.810657 0.000000 4.760082 2.175368 3.405585 1.087319 2.899134 3.891715 2.151658 3.395692 4.213472 0.000000 3.601154 2.231973 3.367546 2.970775 1.083067 4.637149 4.341263 5.009760 2.163081 2.871499 0.000000 3.040887 3.434023 2.177122 3.890829 4.514955 1.086344 3.400936 2.156738 4.442015 4.978000 5.539368 0.000000 5.585007 3.423641 3.870637 2.153547 4.730132 3.401210 1.086367 2.147496 5.762980 2.470716 5.095358 4.294901 0.000000 4.953844 3.901331 3.402033 3.398899 5.321796 2.151056 2.145989 1.086619 5.848154 4.288419 6.091119 2.477494 2.470301 0.000000 2.437730 3.386131 3.530275 4.726023 2.205965 4.908445 5.816345 5.888048 1.080893 5.104135 2.620931 5.391807 6.808705 6.918794 0.000000 3.2234441 1.2978288 0.9252878 -9.90720 -9.90693 -9.90414 -9.90229 -7.71905 -5.74077 -5.73528 -5.73010 -0.84053 -0.76769 -0.70409 -0.67232 -0.64928 -0.56635 -0.53008 -0.52302 -0.45784 -0.43580 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0.00006 -0.00011 0.42468 2.16266 1.01083 0.18215 0.00004 1.24194 -0.13213 0.00036 -0.76678 -0.69439 0.00039 1.25137 -1.08337 0.00016 0.38908 -0.65126 -0.00001 -0.33335 2.00886 -0.35144 1.13492 -1.36414 1.25019 0.85128 -0.93321 -0.18513 -0.17734 0.17291 0.22987 1.04456 0.36363 -0.26728 1.06313 -0.95856 3.37154 0.68438 0.57373 3.15678 0.35357 0.00000 0.06401 -0.21847 -0.18651 -0.01796 -0.03784 -0.08063 0.01282 0.01160 0.07786 -0.05351 0.01816 -0.03818 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74100 1.22741 0.97684 1.00756 1.08984 0.80681 1.79235 1.79966 1.80706 0.21100 0.20952 0.20912 0.63290 0.73130 0.81607 0.28638 0.46517 0.83731 1.17431 0.81392 0.75927 0.36069 0.93182 0.90653 0.80125 -0.12783 -0.38308 0.19943 1.17426 0.81381 0.74149 0.69884 0.89186 0.92989 0.83527 0.02821 0.04116 0.28852 1.17436 0.81407 0.75264 0.53075 0.91397 0.94423 0.76497 0.05322 0.20402 0.24523 1.17433 0.81411 0.75199 0.47389 0.89629 0.94265 0.80094 0.02568 0.17402 0.23891 1.17434 0.81411 0.75171 0.51338 0.90743 0.94805 0.77523 -0.03578 0.18164 0.22504 1.17437 0.81415 0.75577 0.49689 0.93849 0.92680 0.76665 0.11039 -0.00050 0.24735 1.17437 0.81416 0.75632 0.50085 0.93511 0.92875 0.76706 0.10999 0.00141 0.24463 1.17432 0.81416 0.76164 0.61211 0.97401 0.85721 0.82561 0.20446 0.02916 0.30433 0.51945 0.23741 0.51590 0.22536 0.51890 0.23550 0.51980 0.24640 0.51955 0.24551 0.51058 0.21325 0.1339 0.6392 -0.0001 0.6531 -50.9545 -53.9797 -64.4773 -2.3092 0.0001 -0.0001 5.5160 2.4908 -8.0068 -2.3092 0.0001 -0.0001 30.5406 31.1926 0.0002 18.7746 12.8414 0.0010 11.6111 7.8076 -0.0012 -0.0004 -957.5524 -466.4790 -75.1739 -53.3147 0.0034 -61.8725 0.0001 -0.0002 0.0002 -259.0316 -220.2117 -107.2565 -0.0014 -0.0010 -13.5650 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.1506 AuxInfo=1/0/N:7,8,4,6,5,9,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:15SC3C3C3C3C3C3C3C3HHHHHH/rB:;s1s2;s2;s2;s3;s4;s6s7;s1s5;s4;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;; 0.000000 2.690963 0.000000 1.817513 1.434121 0.000000 4.042756 1.422083 2.456431 0.000000 2.669428 1.452883 2.400491 2.593411 0.000000 2.890852 2.487867 1.409400 2.864562 3.732766 0.000000 4.611291 2.445189 2.805122 1.406670 3.836267 2.464816 0.000000 4.159265 2.837110 2.419956 2.460052 4.278196 1.411432 1.423659 0.000000 1.808399 2.368400 2.554030 3.741995 1.376895 3.954252 4.791232 4.875956 0.000000 4.872556 2.183868 3.453120 1.095999 2.882710 3.960561 2.179805 3.456203 4.209504 0.000000 3.722590 2.247383 3.432450 2.952018 1.093098 4.695753 4.334208 5.041593 2.175522 2.820313 0.000000 3.109122 3.482721 2.187694 3.959510 4.587841 1.094955 3.459096 2.182772 4.541949 5.055508 5.613312 0.000000 5.706145 3.439544 3.900540 2.171264 4.751482 3.449380 1.095534 2.181298 5.807127 2.511091 5.091385 4.354238 0.000000 5.056577 3.932486 3.415662 3.446575 5.372960 2.171571 2.184594 1.095448 5.928058 4.354230 6.129552 2.508569 2.504222 0.000000 2.515995 3.423149 3.612498 4.754588 2.223762 4.995930 5.861537 5.961376 1.088996 5.103789 2.650633 5.498880 6.859495 7.007206 0.000000 3.0310961 1.2569608 0.8885071 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= 108 108 108 109 109 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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= 2485 NPrTT= 12452 LenC2= 2394 LenP2D= 8700. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 7.99D-04 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 109 109 109 109 109 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -705.776544556095 -705.809050644351 -0.032506088256 -705.962914366372 -0.153863722022 -705.968320603370 -0.005406236997 -705.992070656206 -0.023750052836 -705.992500684918 -0.000430028712 -705.992543695787 -0.000043010870 -705.992550825183 -0.000007129395 -705.992551997043 -0.000001171860 -705.992521304092 0.000030692951 -705.992521482107 -0.000000178015 -705.992521449705 0.000000032402 -705.992521506378 -0.000000056673 -705.992521509702 -0.000000003324 -705.992521509751 -0.000000000049 -705.992521509774 -0.000000000023 -705.992521509776 -0.000000000001 -705.992521510 17 7.039951551244e+02 -2.596475626045e+03 7.187004502910e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19642256. IVT= 56860 IEndB= 56860 NGot= 2818572288 MDV= 2799876864 LenX= 2799876864 LenY= 2799864323 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.26671501e-02 2.51482321e-01 -3.09015716e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.020751368 -0.067321860 -0.000000470 0.006077433 0.021097135 0.000002131 0.033549680 -0.013223026 0.000000304 0.000081807 0.009100377 -0.000007830 -0.005985551 0.013807599 -0.000000582 -0.005056152 -0.006723358 -0.000007267 -0.000828849 0.023980942 0.000001521 0.004638287 -0.022901300 0.000008799 -0.014408814 0.036267742 -0.000000147 -0.001309172 0.006048606 0.000003863 -0.000722769 0.006209183 0.000000065 -0.000449121 -0.006154306 0.000004700 0.004972636 0.003486861 -0.000000148 0.004779350 -0.003818024 -0.000005100 -0.004587397 0.000143429 0.000000161 0.067321860 0.014892889 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -706.003936474066 -706.003983081459 -0.000046607392 -706.003971273520 0.000011807938 -706.003995647069 -0.000024373549 -706.003996786997 -0.000001139928 -706.003996805787 -0.000000018791 -706.003996813205 -0.000000007417 -706.003996814134 -0.000000000929 -706.003996814266 -0.000000000132 -706.003996814278 -0.000000000012 -706.003996814 10 7.033178187268e+02 -2.575884752514e+03 7.088472400907e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19641327. IVT= 56860 IEndB= 56860 NGot= 2818572288 MDV= 2799876864 LenX= 2799876864 LenY= 2799864323 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= 6105 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 O O O O O O O O O O O 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 -88.114558 -9.940807 -9.935134 -9.922810 -9.916597 -9.914675 -9.912539 -9.911687 -9.909361 -7.716009 -5.738165 -5.733524 -5.726951 -0.814250 -0.755059 -0.701067 -0.661841 -0.647976 -0.559747 -0.531308 -0.517396 -0.454487 -0.432379 -0.416789 -0.388688 -0.382988 -0.356783 -0.351528 -0.327074 -0.315772 -0.298498 -0.293492 -0.255875 -0.215974 -0.198234 -0.061438 -0.038053 -0.006586 0.004342 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-0.16829 -0.02343 -0.03302 -0.07432 0.00362 0.01004 -0.06214 -0.07269 0.02177 -0.03478 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74106 1.22733 0.97807 1.00714 1.09105 0.85039 1.79085 1.79678 1.80779 0.21159 0.21047 0.20951 0.60776 0.68681 0.81762 0.34092 0.49669 0.87905 1.17437 0.81396 0.75905 0.39280 0.92292 0.89274 0.79335 -0.12520 -0.39790 0.20612 1.17440 0.81384 0.73811 0.72729 0.86076 0.90466 0.81772 0.03602 0.03264 0.28254 1.17438 0.81409 0.75245 0.54103 0.91029 0.93843 0.76370 0.05758 0.19101 0.24874 1.17437 0.81413 0.75380 0.47800 0.89437 0.93627 0.79257 0.02670 0.15044 0.24161 1.17437 0.81413 0.75205 0.52851 0.90240 0.94473 0.77260 -0.03492 0.16921 0.23121 1.17441 0.81419 0.75519 0.51503 0.93226 0.91249 0.76080 0.10618 0.00535 0.25121 1.17442 0.81419 0.75592 0.52199 0.92699 0.91340 0.76048 0.11251 0.00499 0.25026 1.17446 0.81415 0.75704 0.64186 0.95892 0.81801 0.80898 0.19812 0.03897 0.30416 0.51501 0.24496 0.51082 0.23613 0.51424 0.24200 0.51564 0.25691 0.51531 0.25540 0.50788 0.22946 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S C C C C C C C C H H H H H H 0.249117 0.567787 -0.388001 -0.391704 -0.262256 -0.254275 -0.227108 -0.235150 -0.514660 0.240031 0.253050 0.243760 0.227452 0.229297 0.262659 0.00000 1.11708613e-01 3.33920956e-01 1.60288643e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2839 0.8487 0.0000 0.8950 -51.0676 -53.4404 -65.1921 -2.8228 0.0000 0.0000 5.4991 3.1263 -8.6254 -2.8228 0.0000 0.0000 32.7452 34.6731 0.0013 19.5957 14.7141 0.0000 12.7359 9.3427 0.0006 0.0001 -985.7162 -492.1722 -76.7303 -62.2746 -0.0014 -69.1347 0.0001 -0.0015 0.0006 -268.7006 -228.2118 -113.7152 0.0002 -0.0002 -16.2419 0 -706.0039968 8.813E-9 2.901E-4 4.0884729,2.3243191,-6.412792,-2.098666,0.0000075,-0.0000304 C01 [X(C8H6S1)] 0.1117086 0.333921 0.0000016 @ 0.000472410 0.000270634 0.000000070 -0.000105188 -0.001015531 -0.000000023 -0.000233229 0.000858792 0.000000121 -0.000075837 0.000234778 0.000000564 -0.000064561 -0.000130560 0.000000114 0.000013741 -0.000426074 0.000000687 0.000212486 -0.000569929 -0.000000033 0.000066710 0.000548220 -0.000001044 -0.000334645 0.000646297 0.000000054 0.000068660 -0.000079837 -0.000000609 0.000082109 -0.000078911 0.000000022 0.000073614 0.000113026 -0.000000818 -0.000110018 0.000023274 0.000000043 -0.000066327 -0.000035995 0.000000885 0.000000076 -0.000358184 -0.000000035 128.1506 AuxInfo=1/0/N:7,8,4,6,5,9,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:15SC3C3C3C3C3C3C3C3HHHHHH/rB:;s1s2;s2;s2;s3;s4;s6s7;s1s5;s4;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2102 CBGUSER 000007221 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C8H6S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 128.1506 0 1 AuxInfo=1/0/N:7,8,4,6,5,9,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:15SC3C3C3C3C3C3C3C3HHHHHH/rB:;s1s2;s2;s2;s3;s4;s6s7;s1s5;s4;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25867.inp" -scrdir="/scratch/" chk=000007221-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 000007221 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 32 12 12 12 12 12 12 12 12 1 1 1 1 1 1 31.9720718 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 0 0 0 0 0 0 0 0 0 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 (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| 0.001039 0.000293 0.005710 0.001290 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.361318e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 457.7157164928 110 252 110 35 35 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.1506 AuxInfo=1/0/N:7,8,4,6,5,9,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:15SC3C3C3C3C3C3C3C3HHHHHH/rB:;s1s2;s2;s2;s3;s4;s6s7;s1s5;s4;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;; 0.000000 2.690963 0.000000 1.817513 1.434121 0.000000 4.042756 1.422083 2.456432 0.000000 2.669427 1.452882 2.400491 2.593411 0.000000 2.890852 2.487867 1.409400 2.864561 3.732765 0.000000 4.611291 2.445189 2.805123 1.406671 3.836266 2.464816 0.000000 4.159265 2.837110 2.419956 2.460052 4.278195 1.411432 1.423659 0.000000 1.808399 2.368400 2.554031 3.741995 1.376895 3.954252 4.791232 4.875956 0.000000 4.872555 2.183868 3.453120 1.095999 2.882709 3.960560 2.179805 3.456203 4.209504 0.000000 3.722590 2.247383 3.432450 2.952018 1.093099 4.695753 4.334208 5.041593 2.175522 2.820313 0.000000 3.109122 3.482721 2.187694 3.959510 4.587840 1.094956 3.459096 2.182773 4.541949 5.055508 5.613312 0.000000 5.706145 3.439545 3.900541 2.171264 4.751482 3.449380 1.095535 2.181299 5.807128 2.511091 5.091385 4.354239 0.000000 5.056577 3.932486 3.415662 3.446575 5.372959 2.171571 2.184593 1.095448 5.928058 4.354230 6.129552 2.508569 2.504222 0.000000 2.515994 3.423148 3.612498 4.754587 2.223762 4.995929 5.861537 5.961376 1.088995 5.103789 2.650633 5.498880 6.859495 7.007205 0.000000 C8H6S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.1506 AuxInfo=1/0/N:7,8,4,6,5,9,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:15SC3C3C3C3C3C3C3C3HHHHHH/rB:;s1s2;s2;s2;s3;s4;s6s7;s1s5;s4;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;; 3.0310967 1.2569608 0.8885071 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= 2485 NPrTT= 12452 LenC2= 2394 LenP2D= 8700. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 7.99D-04 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 109 109 109 109 109 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -705.801610995543 -705.819148337298 -0.017537341756 -705.978167403932 -0.159019066633 -705.979470050669 -0.001302646738 -706.003348713646 -0.023878662977 -706.003871334391 -0.000522620745 -706.003909146780 -0.000037812389 -706.003916430370 -0.000007283589 -706.003917679385 -0.000001249015 -706.003984964418 -0.000067285033 -706.003985077787 -0.000000113369 -706.003985052549 0.000000025238 -706.003985111218 -0.000000058669 -706.003985112880 -0.000000001662 -706.003985112952 -0.000000000072 -706.003985112970 -0.000000000018 -706.003985112970 0.000000000000 -706.003985113 17 7.033179108144e+02 -2.575884834350e+03 7.088472219299e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=19641067. IVT= 56600 IEndB= 56600 NGot= 2818572288 MDV= 2799877124 LenX= 2799877124 LenY= 2799864583 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= 6105 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 2818572024 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=19632103. 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 5.47D-15 2.08D-09 XBig12= 3.95D+02 1.26D+01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 5.47D-15 2.08D-09 XBig12= 6.85D+01 1.43D+00. 45 vectors produced by pass 2 Test12= 5.47D-15 2.08D-09 XBig12= 9.72D-01 1.19D-01. 45 vectors produced by pass 3 Test12= 5.47D-15 2.08D-09 XBig12= 1.06D-03 6.53D-03. 35 vectors produced by pass 4 Test12= 5.47D-15 2.08D-09 XBig12= 1.84D-07 5.72D-05. 8 vectors produced by pass 5 Test12= 5.47D-15 2.08D-09 XBig12= 6.61D-12 2.96D-07. 2 vectors produced by pass 6 Test12= 5.47D-15 2.08D-09 XBig12= 1.69D-15 6.22D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 225 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 94.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 142.233 -1.916 104.794 0.000 0.000 37.700 311.299 7.931 235.676 0.000 -0.001 53.686 (Enter /mnt/data/applications/G09/g09/l716.exe) PT318.600S 2017-04-14T22:54:11.000+02:00 -88.11455 -9.94081 -9.93514 -9.92281 -9.91660 -9.91468 -9.91254 -9.91169 -9.90936 -7.71600 -5.73816 -5.73352 -5.72694 -0.81425 -0.75506 -0.70107 -0.66184 -0.64798 -0.55975 -0.53131 -0.51740 -0.45449 -0.43238 -0.41679 -0.38869 -0.38299 -0.35678 -0.35153 -0.32708 -0.31577 -0.29850 -0.29349 -0.25588 -0.21598 -0.19823 -0.06144 -0.03805 -0.00660 0.00434 0.04703 0.10293 0.10895 0.12324 0.12845 0.13106 0.14348 0.15219 0.19594 0.21324 0.22411 0.25303 0.26220 0.26747 0.28738 0.29729 0.31202 0.32700 0.34641 0.35068 0.35443 0.36381 0.36482 0.38356 0.39371 0.40346 0.41230 0.41308 0.43069 0.43364 0.44547 0.47525 0.50296 0.51445 0.54736 0.58079 0.59909 0.61147 0.61863 0.67277 0.68824 0.71986 0.72252 0.75337 0.86700 0.90908 0.91159 0.94445 0.95612 0.99492 1.01665 1.11414 1.13847 1.15104 1.19519 1.27910 1.33550 1.44725 5.09152 5.12113 5.22199 7.44053 22.26907 22.46719 22.53357 22.56536 22.63100 22.67911 22.70413 22.77276 191.70231 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S C C C C C C C C H H H H H H 0.248987 0.567765 -0.387913 -0.391739 -0.262292 -0.254287 -0.227091 -0.235150 -0.514526 0.240031 0.253065 0.243761 0.227447 0.229291 0.262653 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 S C C C C C C C C 0.248987 0.567765 -0.387913 -0.151708 -0.009227 -0.010527 0.000355 -0.005859 -0.251873 0.00000 1.61752960e-01 3.12969729e-01 1.31408930e-06 1.42233313e+02 -1.91638019e+00 1.04793650e+02 1.66469588e-04 -2.44448580e-04 3.76996800e+01 -9.1142 -0.0024 -0.0021 -0.0017 3.7289 5.3773 189.5329 199.5242 329.5955 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 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 189.5328 199.5240 329.5948 413.8311 463.8391 474.9534 515.1233 565.7058 642.4120 682.0406 705.0116 746.5834 750.6966 782.6055 855.7162 865.0928 897.6393 947.6525 984.6888 1017.5811 1033.2028 1088.2722 1130.8079 1170.9062 1213.7033 1261.2427 1324.3915 1390.1236 1424.9234 1453.0342 1514.7764 1573.0551 1604.4739 3127.8269 3137.9702 3151.0139 3166.6332 3171.9174 3233.7482 4.8370 4.2639 5.7558 3.0658 3.9401 7.6081 7.3732 3.1703 7.3620 7.0052 1.6751 1.3336 6.1378 1.8054 4.1669 1.3728 1.3555 1.3977 1.3278 2.5283 3.6270 1.2008 1.4217 1.0875 1.5598 1.5278 2.1310 5.0223 2.6971 2.9063 5.2722 6.4322 6.8186 1.0856 1.0892 1.0953 1.1005 1.0919 1.0999 0.1024 0.1000 0.3684 0.3093 0.4995 1.0112 1.1527 0.5978 1.7901 1.9199 0.4906 0.4380 2.0379 0.6515 1.7977 0.6053 0.6435 0.7396 0.7585 1.5425 2.2812 0.8379 1.0711 0.8785 1.3537 1.4319 2.2023 5.7182 3.2265 3.6153 7.1275 9.3777 10.3421 6.2573 6.3189 6.4074 6.5017 6.4727 6.7765 0.0017 5.4534 3.0021 3.9216 10.6512 0.3639 0.1795 7.4337 4.1473 2.9169 44.7375 33.1496 12.0057 87.7617 5.4531 3.0149 7.1762 5.2246 0.1031 11.5401 10.1749 13.0258 1.5534 1.6237 5.5423 4.0153 2.8833 2.1219 23.1969 12.7718 3.6146 0.2645 0.7611 0.9239 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