Gaussian 09 GINC-KIMIK2029 CBGUSER 000068288 EM64L-G09RevD.01 1-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 144.1533 0 1 AuxInfo=1/0/N:9,8,6,10,7,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2/rA:16SN2NC3C3C3C3C3C3C3HHHHHH/rB:;;s1;s2s4;s4;s3s6;s5;s7s8;s1s2;s6;s8;s9;s10;s3;s3;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22037.inp" -scrdir="/scratch/" chk=000068288.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000068288 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 32 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 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 2 2 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 2 2 3 3 3 4 4 5 6 6 7 8 8 9 10 4 10 5 10 7 15 16 5 6 8 7 11 9 9 12 13 14 1.7243 1.7104 1.3872 1.3126 1.4127 1.0113 1.0114 1.3982 1.4042 1.4118 1.3972 1.0866 1.3906 1.3978 1.0864 1.0876 1.0814 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 4 5 7 7 15 1 1 5 2 2 4 4 4 7 3 3 6 5 5 9 7 7 8 1 1 2 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 15 16 16 5 6 6 4 8 8 7 11 11 6 9 9 9 12 12 8 13 13 2 14 14 89.6728 109.5717 120.0191 120.0064 119.9744 109.0824 129.0378 121.8797 115.1699 126.1556 118.6745 118.2918 120.6301 121.0781 119.467 119.6705 120.8625 119.7489 120.3203 119.9308 120.5425 120.5668 118.8907 116.5033 121.474 122.0228 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 4 4 10 10 5 5 15 15 16 16 1 1 6 6 1 1 5 5 2 2 4 4 4 4 11 11 3 3 6 6 5 5 12 12 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 4 4 10 10 5 5 10 10 7 7 7 7 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 9 9 9 9 5 6 2 14 4 8 1 14 6 9 6 9 2 8 2 8 7 11 7 11 9 12 9 12 3 9 3 9 8 13 8 13 7 13 7 13 0.0057 -179.9847 -0.0098 180.0 -0.0058 179.9988 0.0106 -179.9993 179.9543 -0.0365 0.0431 -179.9477 -0.0012 179.9946 179.99 -0.0142 179.9989 -0.0057 0.0096 -179.9951 -179.9908 -0.0063 0.0139 179.9984 -179.9953 -0.0046 0.0093 180.0 179.9954 -0.0093 0.0048 180.0 -0.0094 179.9952 -179.994 0.0107 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 89 100 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= 2926 NPrTT= 14762 LenC2= 2775 LenP2D= 9984. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 4.02D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01523 0.01523 0.01813 0.01916 0.01957 0.02010 0.02027 0.02051 0.02080 0.02136 0.02154 0.02174 0.02301 0.10968 0.16000 0.16000 0.16005 0.16017 0.16203 0.19200 0.22485 0.23528 0.23755 0.24739 0.25030 0.25631 0.33390 0.35103 0.35221 0.35251 0.35839 0.40796 0.41209 0.43941 0.44473 0.45621 0.45748 0.45757 0.46310 0.46902 0.48229 0.59860 RFO step: Lambda=-3.23950645D-05 EMin= 1.52332426D-02 1 2 3 0.00134613 0.00000400 0.00000000 0.00000286 0.00000057 0.00000057 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 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 3.43670 3.49076 2.66895 2.48315 2.63440 1.91918 1.91945 2.71421 2.65264 2.67611 2.69328 2.06985 2.71468 2.64777 2.06813 2.07261 2.06050 1.51569 1.94852 2.10758 2.11454 2.06107 1.91516 2.23388 2.13415 2.01853 2.19217 2.07249 2.06596 2.12119 2.09604 2.10429 2.09067 2.08822 2.09034 2.07622 2.11662 2.11521 2.07589 2.09209 2.02688 2.07699 2.17932 0.00000 3.14153 0.00001 -3.14159 0.00000 3.14159 -0.00001 3.14159 3.14154 -0.00008 0.00002 -3.14159 0.00000 -3.14158 -3.14154 0.00006 -3.14159 0.00004 -0.00006 3.14157 3.14158 0.00001 -0.00003 3.14159 3.14159 0.00001 -0.00004 3.14157 -3.14155 0.00005 0.00002 -3.14156 -0.00001 3.14157 3.14156 -0.00005 -0.00166 0.00127 -0.00109 -0.00204 0.00060 -0.00005 -0.00011 -0.00110 0.00035 -0.00003 -0.00061 -0.00018 -0.00125 0.00008 -0.00016 -0.00020 -0.00023 -0.00034 0.00056 -0.00006 -0.00015 0.00021 0.00036 -0.00019 -0.00017 -0.00006 -0.00006 0.00012 -0.00006 -0.00006 0.00011 -0.00035 0.00005 0.00031 -0.00009 0.00023 -0.00014 -0.00011 0.00029 -0.00019 -0.00053 -0.00018 0.00071 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 0.00350 0.00937 -0.00056 -0.00339 -0.00055 0.00001 0.00004 -0.00167 -0.00106 -0.00016 0.00045 -0.00023 -0.00023 -0.00037 -0.00008 -0.00021 -0.00015 -0.00198 0.00259 0.00046 0.00088 -0.00133 0.00095 -0.00115 0.00020 0.00015 -0.00018 0.00003 0.00025 0.00043 -0.00068 0.00000 0.00044 -0.00044 0.00021 -0.00039 0.00018 -0.00025 -0.00079 0.00103 -0.00171 -0.00308 0.00480 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00010 -0.00011 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00004 -0.00001 0.00002 -0.00003 -0.00002 -0.00002 0.00002 0.00003 -0.00003 -0.00003 0.00000 -0.00001 -0.00616 0.00158 -0.00212 -0.00179 0.00151 -0.00006 -0.00023 -0.00121 0.00153 0.00006 -0.00142 -0.00029 -0.00230 0.00048 -0.00034 -0.00036 -0.00051 0.00012 0.00088 -0.00051 -0.00143 0.00194 0.00131 -0.00049 -0.00081 -0.00065 -0.00017 0.00081 -0.00048 -0.00050 0.00098 -0.00136 -0.00003 0.00139 -0.00056 0.00150 -0.00094 -0.00036 0.00218 -0.00182 -0.00166 -0.00073 0.00238 0.00000 0.00006 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00005 0.00003 0.00002 -0.00001 0.00000 -0.00001 -0.00005 -0.00006 0.00001 -0.00004 0.00006 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00004 -0.00002 0.00001 0.00003 -0.00002 -0.00002 -0.00004 -0.00004 0.00005 0.00005 0.00003 0.00003 -0.00265 0.01095 -0.00268 -0.00518 0.00096 -0.00005 -0.00019 -0.00289 0.00048 -0.00011 -0.00096 -0.00052 -0.00253 0.00010 -0.00042 -0.00056 -0.00067 -0.00186 0.00347 -0.00005 -0.00055 0.00060 0.00226 -0.00164 -0.00062 -0.00050 -0.00035 0.00084 -0.00023 -0.00007 0.00030 -0.00136 0.00041 0.00095 -0.00034 0.00111 -0.00076 -0.00060 0.00139 -0.00079 -0.00337 -0.00381 0.00718 0.00001 0.00006 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00010 0.00013 -0.00010 -0.00007 0.00000 -0.00001 -0.00005 -0.00006 0.00001 -0.00003 0.00006 0.00003 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00003 0.00001 -0.00004 -0.00003 -0.00002 -0.00001 0.00002 0.00002 0.00003 0.00003 3.43405 3.50170 2.66627 2.47798 2.63536 1.91914 1.91926 2.71132 2.65311 2.67601 2.69232 2.06933 2.71216 2.64787 2.06772 2.07205 2.05984 1.51383 1.95199 2.10753 2.11399 2.06167 1.91742 2.23224 2.13353 2.01803 2.19182 2.07333 2.06573 2.12112 2.09634 2.10293 2.09109 2.08917 2.09000 2.07733 2.11585 2.11460 2.07728 2.09130 2.02351 2.07318 2.18650 0.00000 3.14159 0.00000 3.14159 0.00000 3.14159 0.00001 -3.14158 -3.14154 0.00005 -0.00008 3.14152 0.00000 -3.14159 -3.14159 0.00001 -3.14158 0.00002 0.00000 -3.14158 3.14158 0.00000 -0.00001 3.14159 3.14159 -0.00001 -0.00001 3.14158 -3.14159 0.00002 0.00000 -3.14157 0.00001 3.14158 3.14159 -0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002035 0.000443 0.006173 0.001346 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.636594e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 2 2 3 3 3 4 4 5 6 6 7 8 8 9 10 4 10 5 10 7 15 16 5 6 8 7 11 9 9 12 13 14 1.8186 1.8472 1.4123 1.314 1.3941 1.0156 1.0157 1.4363 1.4037 1.4161 1.4252 1.0953 1.4365 1.4011 1.0944 1.0968 1.0904 -DE/DX = -0.0017|-DE/DX = 0.0013|-DE/DX = -0.0011|-DE/DX = -0.002|-DE/DX = 0.0006|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0011|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = -0.0002|-DE/DX = -0.0012|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 4 5 7 7 15 1 1 5 2 2 4 4 4 7 3 3 6 5 5 9 7 7 8 1 1 2 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 15 16 16 5 6 6 4 8 8 7 11 11 6 9 9 9 12 12 8 13 13 2 14 14 86.8429 111.6422 120.7554 121.1542 118.0903 109.7304 127.992 122.2776 115.6531 125.6019 118.745 118.3709 121.535 120.0942 120.5669 119.7868 119.6463 119.7678 118.9589 121.2733 121.1924 118.9396 119.868 116.1315 119.0026 124.866 -DE/DX = -0.0003|-DE/DX = 0.0006|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0004|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = 0.0007 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 10 10 4 4 10 10 5 5 15 15 16 16 1 1 6 6 1 1 5 5 2 2 4 4 4 4 11 11 3 3 6 6 5 5 12 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 4 4 10 10 5 5 10 10 7 7 7 7 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 9 9 9 5 6 2 14 4 8 1 14 6 9 6 9 2 8 2 8 7 11 7 11 9 12 9 12 3 9 3 9 8 13 8 13 7 13 7 -0.0002 179.9966 0.0004 180.0003 0.0002 179.9996 -0.0004 -180.0003 -180.0032 -0.0044 0.0012 180.0 0.0 -179.9993 -179.997 0.0036 -179.9997 0.0024 -0.0033 -180.0011 179.9992 0.0003 -0.0015 179.9996 179.9997 0.0009 -0.0024 179.9987 -179.9977 0.0029 0.0012 -179.9982 -0.0008 179.9985 179.998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1533 AuxInfo=1/0/N:9,8,6,10,7,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2/rA:16SN2NC3C3C3C3C3C3C3HHHHHH/rB:;;s1;s2s4;s4;s3s6;s5;s7s8;s1s2;s6;s8;s9;s10;s3;s3;/rC:;;;;;;;;;;;;;;;; 0.000000 2.579164 0.000000 5.252578 5.599845 0.000000 1.724261 2.351424 3.699682 0.000000 2.550374 1.387218 4.217850 1.398204 0.000000 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0.04808 0.01535 -0.10533 -0.00637 0.00000 0.03611 0.08416 0.03618 -0.00006 0.05227 0.00001 -0.00004 -0.02092 -0.00004 0.00002 0.00021 -0.00013 -0.00028 -0.06551 -1.02036 0.53515 1.21350 -0.00737 -0.74166 -0.37231 0.15512 -0.55334 0.15194 0.99891 0.18269 -0.87196 0.41462 -0.00255 0.45859 0.07042 0.00034 0.38736 0.00028 0.14180 0.07308 0.00018 0.11310 -0.00116 -0.00014 0.09682 0.00128 0.31814 -0.27633 -0.03666 -0.54121 -0.33577 0.00012 0.00034 -0.11396 0.60641 0.18950 -0.00005 0.00037 0.24577 -0.12564 -0.07588 0.51275 -0.59888 -0.23761 0.41650 2.38400 0.11939 -0.30774 -1.31054 -0.65072 -0.30999 -0.45832 -0.17600 1.16709 0.11947 -0.50377 0.43675 -0.05431 0.10142 0.55085 -0.05516 -0.29052 0.00000 -0.07082 0.01951 -0.12441 -0.00764 0.01561 0.05637 -0.01613 0.00374 0.00218 0.00987 -0.02146 0.00318 -0.02588 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74101 1.22739 0.97718 1.00724 1.08959 0.81376 1.79199 1.80045 1.80646 0.21096 0.20915 0.20916 0.62925 0.74329 0.80869 0.26082 0.48142 0.83363 1.15977 0.83028 0.89155 0.73533 0.95373 1.11300 0.85919 -0.00611 0.17636 0.27636 1.15902 0.83142 0.80902 0.76084 0.94418 0.97665 1.23304 0.20077 0.21918 0.58111 1.17427 0.81388 0.74285 0.67568 0.91544 0.90630 0.83441 0.03271 0.00407 0.28876 1.17427 0.81397 0.76435 0.30221 0.87454 0.91057 0.85149 -0.01933 -0.18610 0.21091 1.17421 0.81416 0.73771 0.53585 0.89492 0.93159 0.84332 0.15402 0.17351 0.24610 1.17441 0.81407 0.77172 0.27934 0.83994 0.94915 0.78791 -0.09257 -0.29000 0.17967 1.17438 0.81407 0.75554 0.52898 0.91637 0.94974 0.75056 0.00475 0.16604 0.22809 1.17428 0.81414 0.74599 0.52600 0.93395 0.91228 0.81287 0.18652 0.06371 0.26726 1.17435 0.81409 0.78274 0.56906 0.97841 0.84010 0.82402 0.17902 0.10874 0.26700 0.51746 0.24230 0.51612 0.23043 0.51803 0.25205 0.51167 0.21039 0.49729 0.19669 0.49760 0.19651 3.4851 1.6234 0.0029 3.8447 -49.7876 -61.7551 -69.8071 -2.2324 0.0116 0.0029 10.6623 -1.3052 -9.3572 -2.2324 0.0116 0.0029 69.1046 -31.4096 -0.0052 36.0904 5.3757 0.0471 6.3463 -11.6466 0.0024 0.0096 -1151.5863 -535.2692 -78.0549 41.3744 0.1598 75.6882 0.0077 -0.0134 0.0013 -334.0168 -294.0296 -117.6327 0.0404 0.0139 19.7217 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1533 AuxInfo=1/0/N:9,8,6,10,7,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2/rA:16SN2NC3C3C3C3C3C3C3HHHHHH/rB:;;s1;s2s4;s4;s3s6;s5;s7s8;s1s2;s6;s8;s9;s10;s3;s3;/rC:;;;;;;;;;;;;;;;; 0.000000 2.697603 0.000000 5.348946 5.649725 0.000000 1.818623 2.411240 3.711878 0.000000 2.670953 1.412348 4.242024 1.436297 0.000000 2.901827 3.725107 2.448567 1.403714 2.487308 0.000000 4.179010 4.255707 1.394063 2.429601 2.848239 1.425224 0.000000 4.022811 2.515724 3.735008 2.454535 1.416138 2.867475 2.472200 0.000000 4.605036 3.768236 2.448837 2.802848 2.436985 2.473945 1.436548 1.401138 0.000000 1.847229 1.314029 6.175706 2.519844 2.256173 3.920185 4.821491 3.610572 4.680821 0.000000 3.136107 4.597145 2.695253 2.185962 3.484373 1.095317 2.190091 3.962777 3.468789 4.543745 0.000000 4.835611 2.774796 4.626444 3.444859 2.168867 3.961791 3.470721 1.094409 2.180133 4.045419 5.057106 0.000000 5.700672 4.674126 2.671529 3.899512 3.432026 3.460377 2.188926 2.167191 1.096779 5.688056 4.366384 2.515518 0.000000 2.560135 2.133940 7.261730 3.584563 3.303883 4.974597 5.911278 4.602836 5.740034 1.090370 5.523424 4.900030 6.722720 0.000000 6.244403 6.236031 1.015588 4.529392 4.828094 3.371908 2.103053 4.048415 2.653538 6.906726 3.707815 4.770000 2.440055 7.997038 0.000000 5.488363 6.230553 1.015732 4.058431 4.858484 2.668449 2.107186 4.571260 3.378031 6.577715 2.483053 5.529269 3.685465 7.640477 1.742005 0.000000 2.6034571 0.8626709 0.6479642 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= 118 118 118 118 118 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 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= 2926 NPrTT= 14762 LenC2= 2764 LenP2D= 9904. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 4.50D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 118 118 118 118 118 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -777.103584387841 -777.058133520003 0.045450867838 -777.243381578350 -0.185248058347 -777.284407919824 -0.041026341474 -777.313449294164 -0.029041374340 -777.314687174134 -0.001237879970 -777.314953935638 -0.000266761504 -777.314965193687 -0.000011258049 -777.314968929089 -0.000003735403 -777.315009253095 -0.000040324006 -777.315009237410 0.000000015685 -777.315009307563 -0.000000070153 -777.315009373222 -0.000000065659 -777.315009383295 -0.000000010074 -777.315009383480 -0.000000000185 -777.315009383513 -0.000000000033 -777.315009383514 -0.000000000001 -777.315009384 17 7.751493273204e+02 -2.948937557682e+03 8.363844612272e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27386748. IVT= 63222 IEndB= 63222 NGot= 939524096 MDV= 913103445 LenX= 913103445 LenY= 913088604 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.37115921e+00 6.38700125e-01 1.12528317e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.008484362 0.074253459 0.000001751 -0.009306663 -0.017722164 0.000014995 -0.013664170 -0.004981133 -0.000005210 0.036134977 0.006569241 0.000008043 0.010567819 -0.027514297 -0.000019776 -0.014615953 0.010041069 -0.000016194 0.034991525 0.028379239 0.000025529 0.003829144 -0.003902443 0.000021577 -0.012403106 -0.030365218 -0.000018528 -0.032090159 -0.036951859 -0.000008864 0.002429025 0.005346063 0.000000973 -0.003413209 -0.004597346 -0.000004428 0.004931971 -0.002926513 0.000001381 -0.005724531 0.002369187 0.000000460 0.003746408 -0.000515195 -0.000000248 0.003071285 0.002517911 -0.000001461 0.074253459 0.017338074 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -777.329505984405 -777.329606918228 -0.000100933822 -777.329575700571 0.000031217656 -777.329667098688 -0.000091398117 -777.329673714035 -0.000006615347 -777.329673768913 -0.000000054878 -777.329673876296 -0.000000107383 -777.329673878003 -0.000000001707 -777.329673878687 -0.000000000684 -777.329673878763 -0.000000000076 -777.329673878775 -0.000000000012 -777.329673878771 0.000000000004 -777.329673879 12 7.744034747429e+02 -2.924123915090e+03 8.245048319961e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27385693. IVT= 63222 IEndB= 63222 NGot= 939524096 MDV= 913103445 LenX= 913103445 LenY= 913088604 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= 7260 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 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 -88.112486 -14.018248 -14.008535 -9.963349 -9.955459 -9.943886 -9.933999 -9.912871 -9.912787 -9.908885 -7.713758 -5.735514 -5.731486 -5.725045 -0.883021 -0.850567 -0.764466 -0.725306 -0.668969 -0.662396 -0.573787 -0.551689 -0.525593 -0.487060 -0.467243 -0.439472 -0.421894 -0.393945 -0.372576 -0.365440 -0.359159 -0.353455 -0.331917 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-0.00002 0.10947 -0.00243 0.00000 -0.04116 0.00893 0.16141 -0.00065 -0.06365 -0.00001 0.02140 0.08525 0.01090 0.07773 0.00002 0.00001 -0.06013 -0.04328 -0.02735 0.00000 -0.12345 0.00005 0.14533 -0.06719 -0.07988 0.03429 -0.03396 0.06119 -0.31239 0.19190 -0.06619 0.65360 0.48772 -0.16265 -0.40889 0.02309 -0.24036 0.28139 -0.52504 0.54043 -0.19494 0.29115 -0.47951 0.14688 0.38135 0.00000 -0.00608 0.00310 0.01100 0.00594 0.00479 0.00075 0.00217 -0.00585 -0.01248 -0.00351 -0.01263 0.00702 0.00201 0.00011 0.00036 0.00011 -0.00071 -0.00007 0.00074 0.00051 -0.00014 0.00055 -0.00031 0.00148 -0.00011 0.00049 0.00000 -0.00567 0.01468 -0.00540 0.00859 -0.00825 -0.02046 0.03174 0.01105 0.02050 0.10611 0.03385 0.03925 0.09424 -0.00295 0.00000 0.02592 -0.09032 -0.02221 0.00000 0.05535 0.00000 0.00000 -0.01933 0.00000 0.00000 0.00000 -0.00001 0.05002 0.00001 0.30226 -1.05150 -1.35354 0.00032 -0.60598 -0.29865 0.43692 -0.22444 -0.51246 -0.72812 0.41704 -0.85019 0.27497 0.00016 0.61094 0.15030 -0.00002 0.34195 -0.00001 0.08307 0.05686 -0.00005 0.07477 0.16012 0.23664 -0.00101 -0.37914 0.00008 -0.01258 0.04928 -0.40485 0.51268 0.00025 0.00005 -0.52956 -0.24452 0.25761 0.00001 0.20405 0.00003 0.17249 0.17186 -0.11144 0.76544 -0.27631 0.61722 2.22326 -0.63469 0.27202 -1.32927 -0.65284 0.14115 0.36285 0.16606 1.13186 0.22408 -0.56948 0.25035 -0.13793 0.13148 0.53984 -0.06582 -0.32356 0.00000 -0.05719 0.02660 -0.11339 -0.01320 0.01140 0.05552 -0.00979 0.00379 -0.00294 0.01269 -0.01923 0.00137 -0.02351 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74107 1.22730 0.97845 1.00695 1.08851 0.86212 1.79041 1.79745 1.80708 0.21169 0.21037 0.20971 0.60118 0.69403 0.80672 0.32853 0.53217 0.88147 1.15981 0.83028 0.89293 0.74166 0.94611 1.10590 0.85801 -0.00054 0.18352 0.28319 1.15902 0.83142 0.81004 0.75854 0.95071 0.97931 1.22676 0.19404 0.22582 0.56815 1.17443 0.81391 0.73949 0.70033 0.88914 0.87838 0.81157 0.04642 -0.01014 0.28108 1.17433 0.81404 0.76235 0.33669 0.85590 0.89535 0.85112 -0.03204 -0.21648 0.21986 1.17425 0.81418 0.73810 0.54931 0.88918 0.92401 0.83943 0.15506 0.16130 0.25526 1.17445 0.81413 0.77004 0.30992 0.83722 0.93558 0.77736 -0.08020 -0.26638 0.18481 1.17439 0.81409 0.75512 0.53592 0.91407 0.94497 0.75180 0.01217 0.15650 0.23069 1.17432 0.81419 0.74479 0.53711 0.92670 0.89179 0.81376 0.17645 0.06527 0.27546 1.17455 0.81408 0.77906 0.60227 0.95332 0.79857 0.79919 0.16808 0.10467 0.26751 0.51318 0.24957 0.51200 0.23680 0.51438 0.26512 0.50721 0.22904 0.49489 0.19464 0.49499 0.19469 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S N N C C C C C C C H H H H H H 0.224789 -0.000874 -0.703812 -0.324602 0.338893 -0.500080 0.543054 -0.289717 -0.419837 -0.461305 0.237245 0.251207 0.220500 0.263745 0.310469 0.310327 0.00000 1.52157603e+00 5.14167561e-01 1.47200409e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8675 1.3069 0.0004 4.0823 -47.6743 -62.0622 -70.6021 -0.7574 0.0022 0.0004 12.4386 -1.9493 -10.4892 -0.7574 0.0022 0.0004 74.6594 -35.3250 -0.0288 37.6602 3.9370 -0.0019 7.9999 -13.2073 -0.0066 0.0024 -1149.3743 -570.5059 -79.8175 59.4938 0.0079 85.6292 -0.0125 -0.0376 -0.0192 -346.8327 -304.2912 -125.0878 -0.0037 -0.0053 23.5059 0 -777.3296739 3.836E-9 9.239E-4 9.2477705,-1.4492897,-7.7984808,-0.5631075,0.0016103,0.0003317 C01 [X(C7H6N2S1)] 1.521576 0.5141676 0.0001472 @ 0.002167113 0.000435164 -0.000000001 0.000455960 0.002539247 -0.000000010 0.000877460 0.000415953 0.000001655 -0.002358545 -0.000458315 -0.000004779 -0.000380711 0.000689136 0.000002190 0.001106344 0.000099363 0.000003837 -0.001705131 -0.001279211 -0.000001953 -0.000426885 -0.000275391 -0.000001356 0.000876760 0.001248523 0.000001447 -0.000298954 -0.003624296 0.000000175 -0.000115537 -0.000158996 -0.000000582 0.000207737 0.000114438 0.000000864 -0.000305525 -0.000046043 -0.000001306 0.000235946 0.000439492 0.000000340 -0.000129698 -0.000072428 -0.000000630 -0.000206332 -0.000066638 0.000000109 144.1533 AuxInfo=1/0/N:9,8,6,10,7,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2/rA:16SN2NC3C3C3C3C3C3C3HHHHHH/rB:;;s1;s2s4;s4;s3s6;s5;s7s8;s1s2;s6;s8;s9;s10;s3;s3;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000068288 EM64L-G09RevD.01 1-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C7H6N2S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 144.1533 0 1 AuxInfo=1/0/N:9,8,6,10,7,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2/rA:16SN2NC3C3C3C3C3C3C3HHHHHH/rB:;;s1;s2s4;s4;s3s6;s5;s7s8;s1s2;s6;s8;s9;s10;s3;s3;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32586.inp" -scrdir="/scratch/" chk=000068288-Freq.chk nprocshared=8 mem=31GB #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 000068288 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 32 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 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 2 2 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 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| 0.003615 0.000934 0.011528 0.002734 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -4.212683e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 547.8859281294 120 276 120 39 39 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 0 144.1533 AuxInfo=1/0/N:9,8,6,10,7,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2/rA:16SN2NC3C3C3C3C3C3C3HHHHHH/rB:;;s1;s2s4;s4;s3s6;s5;s7s8;s1s2;s6;s8;s9;s10;s3;s3;/rC:;;;;;;;;;;;;;;;; 0.000000 2.697603 0.000000 5.348946 5.649725 0.000000 1.818624 2.411240 3.711878 0.000000 2.670953 1.412347 4.242024 1.436296 0.000000 2.901827 3.725108 2.448567 1.403715 2.487309 0.000000 4.179010 4.255707 1.394063 2.429601 2.848239 1.425224 0.000000 4.022810 2.515723 3.735008 2.454535 1.416138 2.867475 2.472200 0.000000 4.605035 3.768235 2.448837 2.802847 2.436985 2.473945 1.436548 1.401138 0.000000 1.847229 1.314030 6.175706 2.519844 2.256173 3.920185 4.821491 3.610572 4.680820 0.000000 3.136106 4.597145 2.695254 2.185962 3.484373 1.095317 2.190091 3.962777 3.468789 4.543745 0.000000 4.835611 2.774796 4.626444 3.444858 2.168867 3.961791 3.470721 1.094409 2.180132 4.045419 5.057106 0.000000 5.700673 4.674126 2.671529 3.899513 3.432027 3.460378 2.188927 2.167192 1.096781 5.688057 4.366385 2.515518 0.000000 2.560136 2.133940 7.261730 3.584563 3.303883 4.974598 5.911279 4.602835 5.740034 1.090371 5.523425 4.900030 6.722721 0.000000 6.244403 6.236032 1.015587 4.529392 4.828095 3.371908 2.103053 4.048415 2.653539 6.906726 3.707816 4.770000 2.440055 7.997038 0.000000 5.488363 6.230552 1.015732 4.058430 4.858483 2.668448 2.107186 4.571260 3.378030 6.577715 2.483053 5.529268 3.685464 7.640477 1.742004 0.000000 C7H6N2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1533 AuxInfo=1/0/N:9,8,6,10,7,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2/rA:16SN2NC3C3C3C3C3C3C3HHHHHH/rB:;;s1;s2s4;s4;s3s6;s5;s7s8;s1s2;s6;s8;s9;s10;s3;s3;/rC:;;;;;;;;;;;;;;;; 2.6034571 0.8626710 0.6479642 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= 2926 NPrTT= 14762 LenC2= 2764 LenP2D= 9904. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 4.50D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 118 118 118 118 118 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -777.133363181264 -777.043846453317 0.089516727946 -777.248099803885 -0.204253350567 -777.301158665242 -0.053058861357 -777.327897566330 -0.026738901088 -777.329323075249 -0.001425508919 -777.329584678704 -0.000261603454 -777.329599724860 -0.000015046156 -777.329607206363 -0.000007481503 -777.329666444978 -0.000059238615 -777.329666392480 0.000000052498 -777.329666576677 -0.000000184197 -777.329666620948 -0.000000044271 -777.329666655368 -0.000000034420 -777.329666655879 -0.000000000511 -777.329666655918 -0.000000000039 -777.329666655926 -0.000000000008 -777.329666655926 -0.000000000001 -777.329666656 18 7.744036554494e+02 -2.924124536656e+03 8.245052864217e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=27386129. IVT= 63658 IEndB= 63658 NGot= 4160749568 MDV= 4134328481 LenX= 4134328481 LenY= 4134313640 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= 7260 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= 4160749284 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=27375889. 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= 7260 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= 6.19D-15 1.96D-09 XBig12= 5.49D+02 1.90D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 6.19D-15 1.96D-09 XBig12= 1.11D+02 2.25D+00. 48 vectors produced by pass 2 Test12= 6.19D-15 1.96D-09 XBig12= 9.04D-01 1.44D-01. 48 vectors produced by pass 3 Test12= 6.19D-15 1.96D-09 XBig12= 1.62D-03 6.18D-03. 39 vectors produced by pass 4 Test12= 6.19D-15 1.96D-09 XBig12= 2.13D-07 6.79D-05. 9 vectors produced by pass 5 Test12= 6.19D-15 1.96D-09 XBig12= 1.05D-11 3.83D-07. 2 vectors produced by pass 6 Test12= 6.19D-15 1.96D-09 XBig12= 1.36D-15 7.90D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 242 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 167.974 0.858 108.119 -0.006 -0.004 40.453 373.405 -0.943 256.354 -0.016 -0.013 58.426 (Enter /mnt/data/applications/G09/g09/l716.exe) PT283.200S Thu Jun 1 14:47:06 2017 -88.11248 -14.01825 -14.00853 -9.96334 -9.95545 -9.94387 -9.93399 -9.91286 -9.91277 -9.90887 -7.71375 -5.73551 -5.73148 -5.72504 -0.88301 -0.85057 -0.76446 -0.72530 -0.66896 -0.66239 -0.57378 -0.55168 -0.52559 -0.48706 -0.46724 -0.43947 -0.42189 -0.39394 -0.37256 -0.36543 -0.35915 -0.35345 -0.33191 -0.30153 -0.26565 -0.26167 -0.22428 -0.21137 -0.17698 -0.05897 -0.03853 -0.01265 0.00374 0.04425 0.05057 0.09668 0.10721 0.11426 0.13910 0.14877 0.15748 0.17056 0.17937 0.22027 0.23920 0.26182 0.27029 0.27292 0.29107 0.29791 0.31906 0.33032 0.34058 0.35435 0.35513 0.36385 0.36811 0.40290 0.40334 0.41186 0.41686 0.42466 0.43419 0.43631 0.44453 0.50276 0.50652 0.50939 0.51431 0.57021 0.58354 0.60560 0.61621 0.62337 0.65505 0.67630 0.68791 0.70934 0.75126 0.80166 0.84735 0.86360 0.89702 0.91877 0.93809 0.96574 1.00349 1.01948 1.10050 1.15726 1.16755 1.20005 1.28740 1.37557 1.41248 1.48347 5.09216 5.12347 5.20859 7.44181 22.27248 22.47549 22.53254 22.57461 22.63673 22.69293 22.77093 31.47992 31.53141 191.70109 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S N N C C C C C C C H H H H H H 0.224784 -0.000874 -0.703884 -0.324614 0.338924 -0.500061 0.543174 -0.289721 -0.419886 -0.461305 0.237223 0.251189 0.220493 0.263731 0.310483 0.310342 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 S N N C C C C C C C 0.224784 -0.000874 -0.083059 -0.324614 0.338924 -0.262838 0.543174 -0.038532 -0.199393 -0.197574 0.00000 -1.45421402e+00 -6.82002322e-01 1.48069066e-04 1.67974198e+02 8.58084554e-01 1.08118634e+02 -6.39130857e-03 -4.35015331e-03 4.04534180e+01 -0.0030 -0.0013 -0.0006 10.9020 14.3330 18.3513 136.7802 188.2082 270.4772 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 136.7707 188.2020 270.4768 303.4314 363.5426 385.8640 393.1126 436.4257 441.5350 513.1226 517.5994 595.2069 612.8843 677.5763 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