Gaussian 09 GINC-KIMIK2065 CBGUSER 000075045 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 158.1567 0 1 AuxInfo=1/0/N:5,6,8,9,10,11,4,7,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.2,10.1,11.1/rA:16S1O1N2C3C3C3C3C3C3C3C2HHHHH/rB:;;;s4;s4;s3;s5s7;s6s7;s2s4;s1s3;s5;s6;s8;s9;s10;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18392.inp" -scrdir="/scratch/" chk=000075045.chk nprocshared=4 mem=3GB #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 000075045 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 32 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 31.9720718 15.9949146 14.0030740 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 0 0 2 0 0 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 3 4 4 4 5 5 6 6 7 7 8 9 10 11 10 7 11 5 6 10 8 12 9 13 8 9 14 15 16 1.5941 1.2342 1.3984 1.1805 1.3948 1.3949 1.4543 1.3949 1.087 1.3949 1.0869 1.3949 1.3948 1.087 1.0871 1.1033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 5 5 6 4 4 8 4 4 9 3 3 8 5 5 7 6 6 7 2 2 4 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 6 10 10 8 12 12 9 13 13 8 9 9 7 14 14 7 15 15 4 16 16 113.283 120.0009 119.9796 120.0194 119.997 120.8728 119.1302 120.0007 121.2683 118.731 120.0236 119.9778 119.9986 120.0021 119.3551 120.6426 120.0008 119.3607 120.6383 123.0868 120.2356 116.6776 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A23 A24 1 1 11 11 3 3 2 2 -1 -2 181.0135 estimate D2E/DX2|estimate D2E/DX2 180.1853 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 11 11 6 6 10 10 5 5 10 10 5 5 6 6 4 4 12 12 4 4 13 13 3 3 9 9 3 3 8 8 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 5 5 5 5 6 6 6 6 10 10 10 10 8 8 8 8 9 9 9 9 8 8 8 8 9 9 9 9 8 9 8 12 8 12 9 13 9 13 2 16 2 16 7 14 7 14 7 15 7 15 5 14 5 14 6 15 6 15 89.9989 -90.0612 0.0136 179.9942 179.8924 -0.127 -0.0045 -179.9955 -179.8833 0.1257 179.9771 0.0505 -0.1441 179.9293 -0.0136 179.8493 -179.9946 -0.1316 -0.0045 -179.8603 179.9866 0.1309 179.9445 0.0833 0.0045 -179.8566 -179.9354 -0.0815 0.0045 179.8584 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 80 100 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= 2978 LenP2D= 10618. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 6.50D-04 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00000 0.01368 0.01914 0.02074 0.02154 0.02155 0.02157 0.02157 0.02157 0.02170 0.02210 0.02579 0.03193 0.07119 0.13830 0.15285 0.15996 0.16001 0.16002 0.16040 0.22001 0.22115 0.23206 0.24038 0.24997 0.25322 0.33410 0.35130 0.35156 0.35166 0.35292 0.38133 0.42286 0.42612 0.45610 0.46471 0.46488 0.47210 0.52354 0.60953 0.87270 1.05743 RFO step: Lambda=-8.48233430D-07. 1 2 3 4 0.00071985 0.00014042 0.00000410 0.00000001 0.00012228 0.00000499 0.00000047 0.00000047 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 3.07296 2.38223 2.60066 2.28363 2.68384 2.68831 2.80182 2.65516 2.07270 2.64900 2.06955 2.69205 2.69837 2.06717 2.06764 2.11570 3.13537 2.08594 2.09063 2.10661 2.10655 2.08784 2.08879 2.10272 2.06731 2.11316 2.09286 2.09244 2.09789 2.08457 2.11558 2.08304 2.08870 2.11479 2.07969 2.17356 2.10625 2.00337 3.14090 3.21704 1.32893 -1.81367 0.00035 3.14155 -3.14159 -0.00039 -0.00027 3.14154 -3.14151 0.00030 -3.13961 -0.00077 0.00163 3.14047 0.00002 3.14114 -3.14117 -0.00005 -0.00019 -3.14121 3.14119 0.00017 3.14011 -0.00102 -0.00048 3.14158 -3.14003 0.00101 0.00056 -3.14159 0.00012 0.00007 -0.00020 -0.00025 0.00017 0.00014 0.00015 0.00004 0.00006 0.00005 0.00005 0.00011 0.00007 0.00002 0.00002 0.00009 0.00005 0.00000 -0.00006 0.00006 0.00003 -0.00004 0.00001 0.00003 -0.00010 0.00007 -0.00009 -0.00008 0.00017 -0.00012 0.00011 0.00001 -0.00011 0.00009 0.00002 0.00004 0.00005 -0.00009 0.00013 -0.00013 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00010 0.00010 -0.00010 0.00010 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00012 -0.00002 -0.00047 -0.00037 -0.00001 0.00006 -0.00002 -0.00007 0.00000 -0.00014 0.00002 0.00004 0.00008 -0.00002 -0.00002 -0.00001 -0.00040 0.00013 -0.00007 -0.00007 -0.00005 -0.00013 0.00018 -0.00004 -0.00036 0.00040 -0.00009 -0.00009 0.00018 -0.00011 0.00031 -0.00020 -0.00012 0.00036 -0.00024 0.00001 -0.00002 0.00001 0.00035 0.00165 -0.00038 0.00002 -0.00020 0.00006 -0.00020 0.00007 0.00014 -0.00004 0.00014 -0.00004 -0.00046 0.00064 -0.00046 0.00065 0.00012 0.00029 -0.00014 0.00003 0.00000 -0.00025 0.00018 -0.00007 0.00042 0.00025 0.00002 -0.00015 -0.00048 -0.00023 -0.00008 0.00017 0.00014 0.00014 0.00012 0.00027 0.00035 0.00022 0.00039 0.00016 0.00017 0.00023 0.00012 0.00025 0.00013 0.00007 0.00007 0.00026 0.00263 -0.00016 -0.00015 0.00031 0.00020 -0.00011 -0.00009 0.00016 -0.00020 0.00004 -0.00024 -0.00014 0.00037 -0.00032 0.00017 0.00015 -0.00026 0.00003 0.00023 0.00015 0.00035 -0.00049 0.00017 -0.00424 0.00250 0.00212 -0.00013 -0.00011 0.00009 0.00011 0.00013 0.00010 -0.00010 -0.00012 -0.00105 0.00060 -0.00082 0.00083 -0.00018 0.00001 -0.00020 -0.00002 0.00019 -0.00004 0.00021 -0.00002 0.00012 -0.00006 0.00050 0.00032 -0.00012 0.00010 -0.00050 -0.00028 0.00026 0.00012 -0.00035 -0.00010 0.00034 0.00028 0.00037 0.00009 0.00017 0.00010 0.00014 0.00028 0.00021 0.00004 0.00005 0.00025 0.00223 -0.00003 -0.00022 0.00024 0.00015 -0.00024 0.00009 0.00012 -0.00056 0.00043 -0.00032 -0.00023 0.00055 -0.00043 0.00048 -0.00005 -0.00038 0.00039 -0.00001 0.00016 0.00032 -0.00048 0.00052 -0.00260 0.00212 0.00214 -0.00034 -0.00005 -0.00011 0.00018 0.00027 0.00007 0.00004 -0.00016 -0.00151 0.00124 -0.00128 0.00148 -0.00006 0.00030 -0.00034 0.00001 0.00019 -0.00029 0.00039 -0.00009 0.00054 0.00019 0.00052 0.00017 -0.00060 -0.00013 -0.00058 -0.00011 3.07321 2.38235 2.60031 2.28353 2.68419 2.68859 2.80218 2.65525 2.07287 2.64910 2.06970 2.69234 2.69857 2.06722 2.06769 2.11595 3.13759 2.08592 2.09041 2.10686 2.10671 2.08760 2.08888 2.10284 2.06675 2.11359 2.09253 2.09221 2.09844 2.08414 2.11606 2.08299 2.08833 2.11518 2.07968 2.17372 2.10657 2.00289 3.14142 3.21444 1.33105 -1.81153 0.00002 3.14150 3.14149 -0.00022 0.00000 -3.14158 -3.14147 0.00014 -3.14112 0.00047 0.00035 -3.14124 -0.00004 3.14144 -3.14152 -0.00004 0.00000 -3.14150 3.14158 0.00008 3.14065 -0.00083 0.00004 -3.14144 -3.14063 0.00088 -0.00002 3.14148 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000249 0.000079 0.004232 0.000864 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.029476e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 3 3 4 4 4 5 5 6 6 7 7 8 9 10 11 10 7 11 5 6 10 8 12 9 13 8 9 14 15 16 1.6261 1.2606 1.3762 1.2084 1.4202 1.4226 1.4827 1.405 1.0968 1.4018 1.0952 1.4246 1.4279 1.0939 1.0941 1.1196 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 7 5 5 6 4 4 8 4 4 9 3 3 8 5 5 7 6 6 7 2 2 4 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 6 10 10 8 12 12 9 13 13 8 9 9 7 14 14 7 15 15 4 16 16 179.6432 119.5156 119.7844 120.7 120.6967 119.6246 119.6786 120.4769 118.4481 121.075 119.9118 119.888 120.2001 119.4368 121.2139 119.3493 119.6739 121.1685 119.1576 124.536 120.6791 114.7846 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 A23 1 11 3 2 -1 179.9604 -DE/DX|=|0.0001 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 11 11 6 6 10 10 5 5 10 10 5 5 6 6 4 4 12 12 4 4 13 13 3 3 9 9 3 3 8 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 6 6 6 6 10 10 10 10 8 8 8 8 9 9 9 9 8 8 8 8 9 9 9 8 9 8 12 8 12 9 13 9 13 2 16 2 16 7 14 7 14 7 15 7 15 5 14 5 14 6 15 6 76.1418 -103.9155 0.0202 179.9974 180.0002 -0.0226 -0.0154 -180.0032 -179.9952 0.017 -179.8863 -0.0442 0.0934 -180.0645 0.0011 179.9742 -179.976 -0.003 -0.0106 -179.9779 179.9769 0.0095 179.9151 -0.0584 -0.0274 -180.0009 -179.9103 0.0577 0.0322 -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 = -0.0001|-DE/DX = 0.0001|-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 = 0.0|-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 0 158.1567 AuxInfo=1/0/N:5,6,8,9,10,11,4,7,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.2,10.1,11.1/rA:16S1O1N2C3C3C3C3C3C3C3C2HHHHH/rB:;;;s4;s4;s3;s5s7;s6s7;s2s4;s1s3;s5;s6;s8;s9;s10;/rC:;;;;;;;;;;;;;;;; 0.000000 7.928615 0.000000 2.774445 6.400370 0.000000 5.886937 2.365975 4.188112 0.000000 5.402531 3.606747 3.694019 1.394846 0.000000 5.403042 2.831215 3.693587 1.394856 2.415964 0.000000 3.576763 5.025498 1.398381 2.789732 2.416025 2.415954 0.000000 4.272733 4.778865 2.419303 2.415954 1.394900 2.789679 1.394856 0.000000 4.273327 4.224290 2.418729 2.415969 2.789739 1.394855 1.394837 2.415928 0.000000 7.225817 1.234183 5.642403 1.454292 2.467351 2.467855 4.244022 3.746497 3.746816 0.000000 1.594073 6.946894 1.180481 4.779955 4.277836 4.277733 2.157315 3.033618 3.033479 6.204764 0.000000 6.127510 3.931458 4.562539 2.164093 1.087031 3.406867 3.395177 2.145609 3.876680 2.699182 5.095601 0.000000 6.123976 2.564598 4.557731 2.168124 3.409306 1.086890 3.392199 3.876377 2.141139 2.706791 5.091088 4.318600 0.000000 4.278285 5.724016 2.662863 3.396646 2.148003 3.876629 2.161657 1.087001 3.405294 4.613641 3.153823 2.456935 4.963365 0.000000 4.279279 4.884318 2.661903 3.396772 3.876776 2.148094 2.161667 3.405350 1.087087 4.614216 3.153535 4.963744 2.450334 4.310787 0.000000 7.753899 2.027741 6.216277 2.184695 2.655947 3.438139 4.840617 4.047656 4.598919 1.103269 6.764929 2.419808 3.797289 4.721471 5.549635 0.000000 2.8835681 0.4200790 0.4083586 -9.98793 -9.93824 -9.93471 -9.93324 -9.93197 -9.93108 -7.71725 -5.74018 -5.73258 -5.72915 -0.97450 -0.96500 -0.82090 -0.76230 -0.72611 -0.71510 -0.63141 -0.59226 -0.54773 -0.53347 -0.47688 -0.44797 -0.43491 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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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74108 1.22730 0.97820 1.00764 1.10188 0.81462 1.79653 1.80525 1.79381 0.21175 0.20980 0.21240 0.66718 0.78618 0.63117 0.55565 0.81205 0.43907 1.13251 0.85917 0.97756 0.85237 1.24442 1.16270 0.96984 0.35896 0.28209 0.35198 1.15944 0.83060 0.87120 0.67231 0.95757 1.02945 1.05761 -0.11162 0.25781 0.16829 1.17430 0.81394 0.76119 0.37710 0.91921 0.92544 0.80457 -0.11127 -0.27152 0.18889 1.17437 0.81400 0.75584 0.53966 0.92253 0.94355 0.75737 0.10977 0.12394 0.23072 1.17437 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AuxInfo=1/0/N:5,6,8,9,10,11,4,7,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.2,10.1,11.1/rA:16S1O1N2C3C3C3C3C3C3C3C2HHHHH/rB:;;;s4;s4;s3;s5s7;s6s7;s2s4;s1s3;s5;s6;s8;s9;s10;/rC:;;;;;;;;;;;;;;;; 0.000000 9.303278 0.000000 2.834551 6.493186 0.000000 7.041017 2.430368 4.206467 0.000000 6.442709 3.685668 3.699646 1.420229 0.000000 6.443717 2.929461 3.700879 1.422592 2.455925 0.000000 4.210761 5.138855 1.376210 2.830258 2.443561 2.446593 0.000000 5.072930 4.880172 2.424593 2.455317 1.405049 2.838509 1.424573 0.000000 5.076371 4.329122 2.427209 2.451862 2.833394 1.401789 1.427914 2.472814 0.000000 8.523628 1.260623 5.689083 1.482657 2.511433 2.525020 4.312875 3.805878 3.810551 0.000000 1.626140 7.689054 1.208445 5.414899 4.856128 4.857466 2.584643 3.518170 3.521637 6.897512 0.000000 7.210858 3.979340 4.588894 2.181766 1.096823 3.448953 3.438763 2.168704 3.930192 2.719406 5.681612 0.000000 7.226912 2.616216 4.601398 2.169668 3.438820 1.095161 3.449153 3.933335 2.179264 2.719197 5.696436 4.340233 0.000000 4.872803 5.839512 2.657805 3.453302 2.182617 3.932261 2.180280 1.093902 3.458709 4.692341 3.494008 2.515081 5.027181 0.000000 4.873970 5.020327 2.657421 3.450974 3.927351 2.179400 2.181395 3.457054 1.094146 4.701904 3.495097 5.024172 2.533351 4.351344 0.000000 9.043368 2.069510 6.235844 2.200786 2.666252 3.491327 4.883702 4.069343 4.651736 1.119579 7.430181 2.398628 3.819923 4.763506 5.626717 0.000000 4.8282103 0.3287717 0.3078118 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= 124 124 124 124 124 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 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 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= 2921 LenP2D= 10370. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 7.02D-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= 123 123 123 123 123 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -835.029763518248 -834.398335693576 0.631427824671 -834.809859816395 -0.411524122819 -835.079975630107 -0.270115813712 -835.174450411671 -0.094474781563 -835.185981021384 -0.011530609714 -835.189603071015 -0.003622049630 -835.190299986008 -0.000696914994 -835.190441924963 -0.000141938955 -835.190457289384 -0.000015364421 -835.190462524408 -0.000005235024 -835.190443262852 0.000019261556 -835.190442610262 0.000000652591 -835.190443430739 -0.000000820477 -835.190443433298 -0.000000002559 -835.190443500086 -0.000000066788 -835.190443504876 -0.000000004791 -835.190443505494 -0.000000000617 -835.190443505503 -0.000000000010 -835.190443505501 0.000000000003 -835.190443506 20 8.329688313614e+02 -3.128265428237e+03 8.782699481193e+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= 402653184 MDV= 368499019 LenX= 368499019 LenY= 368482194 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. 5.69827239e-01 7.49350127e-01 -4.33860888e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 0.010955312 -0.002909881 0.011811199 -0.027361158 -0.030871909 0.000177906 -0.047179494 0.016933972 -0.074151324 -0.006091752 0.003884212 0.002321889 0.005418362 0.009668003 0.001166895 0.008813546 -0.015074517 -0.004513402 -0.037173009 0.007707354 -0.018897635 0.000271213 0.016652010 0.002291415 -0.005269209 -0.015159366 -0.002803992 0.004588172 0.016530951 0.001784777 0.096172813 -0.021067741 0.078383816 -0.004102198 0.004759969 0.001972380 -0.006769935 -0.001817826 0.001296190 0.004893509 0.003255870 -0.001112749 0.004256957 -0.003335472 -0.002238576 -0.001423129 0.010844371 0.002511211 0.096172813 0.024689338 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -835.232941209936 -835.232960611308 -0.000019401372 -835.232953095310 0.000007515998 -835.232961350597 -0.000008255287 -835.232961584485 -0.000000233888 -835.232961601497 -0.000000017012 -835.232961602720 -0.000000001223 -835.232961602954 -0.000000000234 -835.232961602993 -0.000000000039 -835.232961602990 0.000000000003 -835.232961603 10 8.320980681739e+02 -3.075186008231e+03 8.522755678543e+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= 402653184 MDV= 368499019 LenX= 368499019 LenY= 368482194 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.100269 -18.773398 -14.069761 -10.021308 -10.005614 -9.996482 -9.947759 -9.946222 -9.944938 -9.943621 -9.941526 -7.701781 -5.725572 -5.715579 -5.714711 -0.962863 -0.920623 -0.819179 -0.758408 -0.719520 -0.716197 -0.653209 -0.592528 -0.560303 -0.534580 -0.473783 -0.447319 -0.426534 -0.417300 -0.412377 -0.406443 -0.390725 -0.375307 -0.373601 -0.363678 -0.338185 -0.334930 -0.279185 -0.265576 -0.238215 -0.225869 -0.218097 -0.124633 -0.073628 -0.059132 -0.045752 0.006797 0.022087 0.071744 0.083642 0.097757 0.114525 0.116086 0.125649 0.138445 0.165155 0.178273 0.192685 0.222171 0.225674 0.240948 0.247326 0.262391 0.272141 0.284510 0.295182 0.302818 0.313549 0.332020 0.344352 0.354455 0.362093 0.372109 0.375698 0.381351 0.382374 0.398753 0.407678 0.415970 0.432787 0.473949 0.476847 0.505143 0.556990 0.561314 0.565700 0.585224 0.614364 0.622618 0.625621 0.650180 0.686210 0.688795 0.712478 0.764654 0.775868 0.818336 0.830864 0.871016 0.886115 0.915124 0.937730 0.973062 0.999259 1.021551 1.108135 1.157089 1.198080 1.218730 1.315158 1.319920 1.423893 1.654578 5.086877 5.088821 5.165731 7.393785 22.245437 22.372292 22.458751 22.523875 22.538032 22.607728 22.674440 22.735468 31.458503 41.514466 191.630996 121.096025 29.117483 22.041760 15.954268 15.957721 15.955725 15.954785 15.954606 15.954514 15.953863 15.954552 18.391849 17.449488 17.467304 17.468362 2.666176 2.147860 1.610933 1.901091 2.097533 1.678708 1.803426 1.439119 1.844221 1.274711 1.298275 1.499269 1.337865 1.266500 1.208463 2.243659 1.815804 1.282935 1.515245 1.980028 1.442873 1.438547 1.509826 1.149585 1.898758 1.762248 2.263070 1.774547 1.392040 1.907224 2.046167 1.953024 2.617977 1.242728 1.827726 1.365945 1.214527 1.274406 1.196052 1.565233 1.410088 0.983464 1.390778 2.216771 1.208921 1.271191 1.307047 1.513218 1.468856 1.647586 1.347425 1.308342 1.927820 1.825224 1.828252 1.983852 1.513520 1.695326 1.602982 1.469085 1.954943 2.478653 1.453526 2.171665 2.287864 1.515386 2.159600 2.814015 2.604022 2.457732 2.522403 3.217216 2.728332 2.716045 2.108213 2.210934 2.293720 2.633968 2.653601 2.234215 2.391935 3.077774 3.597015 3.266323 2.824192 2.929951 3.005699 2.979360 3.002500 3.077659 2.606563 2.560767 2.659013 2.958223 3.078410 3.376870 2.957202 5.043302 13.846663 13.845942 13.934196 29.728853 57.412474 57.401977 57.410138 57.400950 57.405624 57.388611 57.398201 57.381478 80.068629 105.844910 495.186257 8.320980681739D+02 PT905.200S 2017-06-10T14:29:17.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S O N C C C C C C C C H H H H H 0.208445 -0.191629 0.107337 0.418145 -0.371755 -0.351536 0.394173 -0.368722 -0.366030 -0.221892 -0.485987 0.249003 0.283169 0.259068 0.260786 0.177424 0.00000 -9.99648 -9.94776 -9.94622 -9.94494 -9.94362 -9.94153 -7.70178 -5.72557 -5.71558 -5.71471 -0.96286 -0.92062 -0.81918 -0.75841 -0.71952 -0.71620 -0.65321 -0.59253 -0.56030 -0.53458 -0.47378 -0.44732 -0.42653 -0.41730 -0.41238 -0.40644 -0.39072 -0.37531 -0.37360 -0.36368 -0.33819 -0.33493 -0.27918 -0.26558 -0.23821 -0.22587 -0.21810 -0.12463 -0.07363 -0.05913 -0.04575 0.00680 0.02209 0.07174 0.08364 0.09776 0.11453 0.11609 0.12565 0.13844 0.16516 0.17827 0.19268 0.22217 0.22567 0.24095 0.24733 0.26239 0.27214 0.28451 0.29518 0.30282 0.31355 0.33202 0.34435 0.35446 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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 S 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74108 1.22729 0.97832 1.00769 1.10166 0.81675 1.78812 1.80408 1.80267 0.21361 0.21018 0.21052 0.55664 0.76748 0.74732 0.25650 0.81394 0.79083 1.13257 0.85912 0.98054 0.86341 1.23874 1.17064 0.94397 0.35946 0.30644 0.34790 1.15903 0.83122 0.83751 0.51080 1.01335 1.07582 1.04527 -0.44937 0.33405 0.33195 1.17437 0.81400 0.75914 0.41940 0.91114 0.91147 0.78534 -0.12476 -0.25793 0.21101 1.17441 0.81403 0.75570 0.55526 0.92372 0.93587 0.74296 0.09013 0.11677 0.23303 1.17441 0.81401 0.75704 0.56247 0.93040 0.93963 0.73208 0.09092 0.12052 0.20663 1.17436 0.81422 0.76728 0.28521 0.80393 0.95591 0.82592 -0.11592 -0.18988 0.18753 1.17437 0.81407 0.75473 0.54558 0.92901 0.91277 0.77535 0.10091 0.13061 0.23240 1.17438 0.81406 0.75494 0.55394 0.92497 0.91921 0.77128 0.07509 0.14439 0.23502 1.17462 0.81395 0.79414 0.48773 0.90793 0.91206 0.66969 0.11270 0.15164 0.17833 1.17452 0.81433 0.79767 0.77306 0.99487 0.77118 0.78670 0.22753 0.21702 0.21258 0.51270 0.24293 0.50849 0.21075 0.51176 0.22727 0.51150 0.22655 0.51194 0.31797 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S O N C C C C C C C C H H H H H 0.165315 -0.202782 0.310375 0.396830 -0.341886 -0.328107 0.491435 -0.369816 -0.367277 -0.202787 -0.769448 0.244374 0.280762 0.260974 0.261946 0.170093 0.00000 2.22147030e-01 7.45208502e-01 1.37460167e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5646 1.8941 0.3494 2.0071 -96.1130 -62.6179 -71.8619 -6.6896 -1.1772 1.7548 -19.2487 14.2463 5.0024 -6.6896 -1.1772 1.7548 -95.5605 6.2397 8.4554 -43.3571 35.1655 9.9570 -40.2606 0.0980 3.6459 -0.5039 -4614.8198 -314.8134 -90.4813 -74.0423 0.1950 41.8769 -15.0300 22.9476 -29.3516 -718.4901 -680.9837 -78.1744 -8.0671 5.8860 16.9237 0 -835.2329616 5.793E-9 1.764E-4 -14.3109411,10.5917983,3.7191427,-4.9735378,-0.8752176,1.304622 C01 [X(C8H5N1O1S1)] 0.222147 0.7452085 0.1374602 @ 0.000125685 -0.000048612 0.000320739 -0.000040040 -0.000032847 -0.000112868 0.000049824 -0.000015762 0.000506752 -0.000072780 -0.000040921 -0.000057021 0.000109377 0.000009545 -0.000027336 0.000180499 -0.000034388 -0.000023037 0.000044185 -0.000048905 -0.000020215 0.000086073 0.000263464 0.000031961 0.000074152 -0.000187785 -0.000073204 -0.000142836 -0.000088755 0.000283331 -0.000380237 0.000064496 -0.000782251 -0.000048851 0.000043065 0.000018079 -0.000102084 0.000007763 0.000009405 0.000049174 -0.000015325 0.000001814 0.000035575 -0.000002752 0.000004390 0.000032283 0.000127717 -0.000080539 158.1567 AuxInfo=1/0/N:5,6,8,9,10,11,4,7,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.2,10.1,11.1/rA:16S1O1N2C3C3C3C3C3C3C3C2HHHHH/rB:;;;s4;s4;s3;s5s7;s6s7;s2s4;s1s3;s5;s6;s8;s9;s10;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000075045 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C8H5NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 158.1567 0 1 AuxInfo=1/0/N:5,6,8,9,10,11,4,7,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.2,10.1,11.1/rA:16S1O1N2C3C3C3C3C3C3C3C2HHHHH/rB:;;;s4;s4;s3;s5s7;s6s7;s2s4;s1s3;s5;s6;s8;s9;s10;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6259.inp" -scrdir="/scratch/" chk=000075045-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 000075045 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 32 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 31.9720718 15.9949146 14.0030740 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 0 0 2 0 0 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| 0.000783 0.000178 0.011994 0.002929 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.439481e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 555.5794002438 128 296 128 42 42 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 0 158.1567 AuxInfo=1/0/N:5,6,8,9,10,11,4,7,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.2,10.1,11.1/rA:16S1O1N2C3C3C3C3C3C3C3C2HHHHH/rB:;;;s4;s4;s3;s5s7;s6s7;s2s4;s1s3;s5;s6;s8;s9;s10;/rC:;;;;;;;;;;;;;;;; 0.000000 9.303278 0.000000 2.834550 6.493186 0.000000 7.041017 2.430367 4.206467 0.000000 6.442708 3.685668 3.699645 1.420230 0.000000 6.443716 2.929461 3.700879 1.422592 2.455926 0.000000 4.210760 5.138856 1.376210 2.830259 2.443561 2.446593 0.000000 5.072930 4.880172 2.424593 2.455317 1.405048 2.838509 1.424574 0.000000 5.076370 4.329122 2.427210 2.451863 2.833394 1.401789 1.427914 2.472814 0.000000 8.523628 1.260623 5.689083 1.482657 2.511433 2.525021 4.312875 3.805878 3.810552 0.000000 1.626140 7.689054 1.208445 5.414900 4.856128 4.857466 2.584643 3.518170 3.521637 6.897512 0.000000 7.210858 3.979341 4.588893 2.181767 1.096823 3.448954 3.438763 2.168704 3.930192 2.719406 5.681612 0.000000 7.226912 2.616216 4.601399 2.169667 3.438820 1.095161 3.449153 3.933335 2.179265 2.719197 5.696436 4.340233 0.000000 4.872803 5.839512 2.657805 3.453302 2.182617 3.932260 2.180280 1.093902 3.458709 4.692341 3.494008 2.515081 5.027181 0.000000 4.873969 5.020328 2.657421 3.450974 3.927351 2.179400 2.181395 3.457054 1.094146 4.701904 3.495096 5.024172 2.533352 4.351344 0.000000 9.043368 2.069510 6.235844 2.200786 2.666252 3.491327 4.883702 4.069342 4.651737 1.119579 7.430181 2.398628 3.819923 4.763506 5.626717 0.000000 C8H5NOS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.1567 AuxInfo=1/0/N:5,6,8,9,10,11,4,7,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.2,10.1,11.1/rA:16S1O1N2C3C3C3C3C3C3C3C2HHHHH/rB:;;;s4;s4;s3;s5s7;s6s7;s2s4;s1s3;s5;s6;s8;s9;s10;/rC:;;;;;;;;;;;;;;;; 4.8282089 0.3287717 0.3078118 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= 2921 LenP2D= 10370. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 7.02D-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= 123 123 123 123 123 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -835.084197672476 -834.505846383755 0.578351288721 -834.937882824815 -0.432036441060 -835.181476818399 -0.243593993584 -835.199736995909 -0.018260177510 -835.231463499807 -0.031726503898 -835.232863970913 -0.001400471106 -835.232944429878 -0.000080458965 -835.232975981346 -0.000031551468 -835.232977907137 -0.000001925791 -835.232943645079 0.000034262058 -835.232943673856 -0.000000028778 -835.232943625442 0.000000048414 -835.232943757408 -0.000000131966 -835.232943763660 -0.000000006252 -835.232943764300 -0.000000000640 -835.232943764380 -0.000000000080 -835.232943764390 -0.000000000009 -835.232943764383 0.000000000006 -835.232943764 19 8.320981669211e+02 -3.075186262092e+03 8.522757511629e+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=35163181. 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= 7.08D-15 1.96D-09 XBig12= 1.27D+03 3.14D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 7.08D-15 1.96D-09 XBig12= 3.92D+02 5.92D+00. 48 vectors produced by pass 2 Test12= 7.08D-15 1.96D-09 XBig12= 2.83D+00 3.05D-01. 48 vectors produced by pass 3 Test12= 7.08D-15 1.96D-09 XBig12= 5.06D-03 1.67D-02. 43 vectors produced by pass 4 Test12= 7.08D-15 1.96D-09 XBig12= 4.85D-06 5.41D-04. 12 vectors produced by pass 5 Test12= 7.08D-15 1.96D-09 XBig12= 3.04D-09 7.38D-06. 2 vectors produced by pass 6 Test12= 7.08D-15 1.96D-09 XBig12= 1.41D-13 5.00D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 249 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 279.643 -1.706 90.750 -0.038 -0.002 40.591 667.517 9.496 187.860 -0.152 -0.013 56.898 (Enter /mnt/data/applications/G09/g09/l716.exe) PT378.100S 2017-06-10T14:31:00.000+02:00 -88.10027 -18.77339 -14.06976 -10.02131 -10.00561 -9.99648 -9.94776 -9.94622 -9.94493 -9.94362 -9.94152 -7.70178 -5.72557 -5.71558 -5.71471 -0.96286 -0.92062 -0.81918 -0.75841 -0.71952 -0.71620 -0.65321 -0.59253 -0.56030 -0.53458 -0.47378 -0.44732 -0.42653 -0.41730 -0.41238 -0.40644 -0.39072 -0.37530 -0.37360 -0.36368 -0.33818 -0.33493 -0.27918 -0.26557 -0.23821 -0.22587 -0.21809 -0.12463 -0.07362 -0.05913 -0.04575 0.00680 0.02209 0.07175 0.08365 0.09776 0.11453 0.11611 0.12565 0.13845 0.16518 0.17828 0.19270 0.22218 0.22570 0.24097 0.24735 0.26240 0.27217 0.28453 0.29520 0.30285 0.31355 0.33202 0.34435 0.35447 0.36215 0.37209 0.37569 0.38134 0.38237 0.39874 0.40768 0.41597 0.43279 0.47390 0.47685 0.50513 0.55699 0.56130 0.56569 0.58520 0.61436 0.62260 0.62559 0.65019 0.68618 0.68877 0.71249 0.76467 0.77584 0.81834 0.83086 0.87103 0.88611 0.91512 0.93775 0.97309 0.99931 1.02148 1.10817 1.15712 1.19810 1.21875 1.31521 1.31992 1.42386 1.65458 5.08688 5.08882 5.16574 7.39379 22.24544 22.37229 22.45876 22.52388 22.53803 22.60773 22.67444 22.73547 31.45851 41.51447 191.63100 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S O N C C C C C C C C H H H H H 0.165298 -0.202798 0.310328 0.396893 -0.341835 -0.328211 0.491500 -0.369904 -0.367214 -0.202739 -0.769413 0.244375 0.280751 0.260980 0.261923 0.170066 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 S O N C C C C C C C C 0.165298 -0.202798 0.310328 0.396893 -0.097459 -0.047460 0.491500 -0.108924 -0.105291 -0.032673 -0.769413 0.00000 2.05438243e-01 7.62472996e-01 -1.04895993e-03 2.79643275e+02 -1.70609957e+00 9.07497934e+01 -3.82384430e-02 -1.54485180e-03 4.05910940e+01 -11.6335 -5.4388 -4.4291 -0.0008 0.0011 0.0026 25.1019 47.8507 120.5538 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 25.0665 47.8385 120.5529 188.3478 201.7757 303.9314 335.6816 374.6933 412.1802 433.9032 434.5251 511.7721 523.3752 627.8456 670.2414 729.0957 815.5453 836.5111 852.0945 905.6548 961.2658 987.6951 1002.8823 1003.1808 1110.0157 1173.1153 1217.1862 1279.5440 1296.9273 1348.1878 1392.8244 1424.9565 1493.3744 1554.0142 1601.0284 1622.5851 2187.7384 2876.4544 3128.5189 3151.0785 3169.0522 3172.7124 10.5041 10.2679 7.7572 8.0565 3.2878 10.7159 4.0797 8.2539 2.9478 8.7896 8.2337 7.1932 2.8639 7.2119 7.0772 3.2970 5.1222 1.3466 1.4027 8.0291 1.4348 1.4924 2.6938 1.5490 1.3429 1.1658 2.4363 4.4377 1.3608 2.8458 1.6283 3.9255 2.7476 7.9356 6.1337 6.9654 12.8803 1.0852 1.0899 1.0886 1.0959 1.0976 0.0039 0.0138 0.0664 0.1684 0.0789 0.5832 0.2709 0.6827 0.2951 0.9750 0.9160 1.1100 0.4622 1.6750 1.8732 1.0326 2.0073 0.5552 0.6001 3.8801 0.7811 0.8578 1.5963 0.9184 0.9749 0.9453 2.1267 4.2807 1.3486 3.0476 1.8612 4.6962 3.6103 11.2912 9.2633 10.8047 36.3218 5.2900 6.2852 6.3686 6.4848 6.5095 0.7153 1.3526 5.3705 9.0936 5.2633 4.1682 5.1641 2.5353 0.5198 3.6335 1.9057 17.5569 21.6356 0.4914 1.1495 0.5606 91.0678 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