Gaussian 09 GINC-KIMIK2062 CBGUSER 000132800 EM64L-G09RevD.01 9-Jul-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 174.16269999999997 0 1 AuxInfo=1/0/N:10,12,11,8,9,7,3,4,5,6,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.2,9.2,10.2/rA:15SNN2N2N2N2C3C3C3C3C3C3HHH/rB:;;;;s4s5;s1s2;s4s7;s3s5s8;s2;s2s3;s1s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23793.inp" -scrdir="/scratch/" chk=000132800.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 000132800 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 32 14 14 14 14 14 12 12 12 12 12 12 1 1 1 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 0 0 0 0 0 0 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 R17 1 1 2 2 2 3 3 4 4 5 5 7 8 10 10 11 12 7 12 7 10 11 9 11 6 8 6 9 8 9 12 13 14 15 1.754 1.7697 1.3935 1.3778 1.3761 1.3739 1.3043 1.2723 1.3534 1.4509 1.296 1.3315 1.4516 1.346 1.0803 1.1022 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|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 7 7 7 10 9 6 6 4 1 1 2 4 4 7 3 3 5 2 2 12 2 2 3 1 1 10 1 2 2 2 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 10 11 11 11 8 9 5 2 8 8 7 9 9 5 8 8 12 13 13 3 14 14 10 15 15 87.1702 110.2217 118.9699 130.8084 115.2973 108.6372 104.4088 111.6318 114.3972 126.2645 119.3383 135.7374 106.1783 118.0843 128.3034 122.5527 109.1438 114.9775 118.5979 126.4246 125.7575 113.9095 120.3329 113.2333 121.6949 125.0717 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 D37 D38 12 12 7 7 10 10 11 11 7 7 11 11 7 7 10 10 11 11 9 9 8 6 6 9 6 6 1 1 2 2 4 4 7 7 2 2 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 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 7 7 12 12 7 7 7 7 10 10 10 10 11 11 11 11 9 9 11 11 6 8 8 6 9 9 8 8 8 8 9 9 9 9 12 12 12 12 2 8 10 15 1 8 1 8 12 13 12 13 3 14 3 14 5 8 2 14 5 7 9 4 3 8 4 9 4 9 3 5 3 5 1 15 1 15 0.0046 -179.9886 -0.0091 -179.9949 0.0008 179.9946 179.9917 -0.0146 -0.0082 179.9947 -179.9975 0.0053 0.0161 -179.9939 -179.9953 -0.0052 -179.9608 0.0051 -0.011 179.9996 -0.009 -179.9687 0.019 -0.006 179.987 0.0174 -0.0111 -179.9977 179.996 0.0094 -179.9951 -0.0234 -0.0048 179.9668 0.0119 179.9971 -179.9912 -0.006 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|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 91 100 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= 3403 NPrTT= 17651 LenC2= 3199 LenP2D= 11516. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 1.46D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01533 0.01856 0.01913 0.02010 0.02110 0.02123 0.02235 0.02281 0.02367 0.02465 0.02490 0.02604 0.10830 0.15516 0.16032 0.16232 0.21138 0.22705 0.23609 0.25031 0.25790 0.27841 0.28792 0.29314 0.33336 0.33873 0.35898 0.36039 0.41663 0.44379 0.46736 0.48142 0.48776 0.52029 0.54391 0.58427 0.59713 0.65544 0.69638 RFO step: Lambda=-1.85391063D-05. 1 2 3 0.00143280 0.00000281 0.00000000 0.00000193 0.00000074 0.00000074 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 D37 D38 3.40173 3.42835 2.64852 2.67780 2.69892 2.61260 2.49172 2.63008 2.62313 2.66953 2.58937 2.62479 2.75981 2.57800 2.05833 2.06466 2.05345 1.55083 1.99139 2.10628 2.18551 2.03706 1.83505 1.84663 1.96053 1.93893 2.28615 2.05810 2.33018 1.89688 2.05613 2.24280 2.15469 1.88570 1.97830 2.08151 2.22338 2.15411 2.01363 2.11544 1.96532 2.08132 2.23654 0.00006 -3.14153 -0.00010 3.14153 -0.00001 3.14158 -3.14157 0.00001 -0.00007 -3.14159 3.14150 -0.00002 -0.00001 -3.14157 -3.14157 0.00005 -3.14124 -0.00010 0.00005 -3.14157 0.00028 3.14152 0.00007 -0.00052 -3.14146 0.00053 0.00008 3.14153 -3.14150 -0.00005 3.14158 -0.00039 0.00010 3.14132 0.00011 -3.14152 -3.14156 -0.00001 -0.00060 -0.00040 0.00088 0.00011 -0.00091 -0.00021 0.00062 0.00050 -0.00116 -0.00030 -0.00042 0.00021 0.00166 0.00053 0.00009 -0.00003 0.00004 0.00027 -0.00039 -0.00017 0.00055 0.00025 0.00011 0.00000 0.00019 0.00011 -0.00049 0.00039 0.00063 -0.00014 -0.00048 0.00038 -0.00023 -0.00015 0.00009 0.00017 -0.00026 0.00024 0.00010 -0.00034 -0.00008 0.00065 -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 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00003 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00144 -0.00092 -0.00050 -0.00063 -0.00046 -0.00107 0.00001 0.00273 -0.00188 -0.00559 0.00040 -0.00011 -0.00042 -0.00013 -0.00007 0.00009 -0.00013 -0.00030 -0.00078 -0.00028 0.00105 0.00002 -0.00115 0.00163 0.00009 0.00086 -0.00186 0.00100 0.00031 0.00103 -0.00134 0.00067 0.00093 -0.00160 0.00016 -0.00009 -0.00007 -0.00033 -0.00008 0.00041 0.00006 0.00028 -0.00033 0.00002 0.00003 -0.00003 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00002 0.00012 -0.00003 0.00002 0.00000 0.00008 0.00000 0.00002 -0.00015 0.00003 0.00016 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00012 0.00002 -0.00010 0.00004 0.00002 0.00001 -0.00001 -0.00173 -0.00152 0.00171 0.00014 -0.00219 -0.00032 0.00074 -0.00100 -0.00170 0.00149 -0.00119 -0.00009 0.00421 0.00070 0.00013 -0.00005 0.00011 0.00079 -0.00119 -0.00085 0.00204 0.00065 0.00138 -0.00053 0.00020 0.00024 -0.00141 0.00118 0.00228 -0.00137 -0.00091 0.00078 -0.00111 0.00033 0.00058 0.00097 -0.00155 0.00105 0.00080 -0.00185 -0.00042 0.00390 -0.00348 -0.00014 -0.00017 0.00026 0.00015 0.00001 0.00003 -0.00003 0.00000 0.00019 -0.00002 0.00023 0.00002 0.00002 -0.00008 -0.00002 -0.00012 -0.00117 0.00026 -0.00015 -0.00003 -0.00107 0.00019 -0.00002 0.00176 -0.00042 -0.00168 -0.00009 0.00014 -0.00012 0.00011 -0.00007 0.00111 -0.00025 0.00093 -0.00030 -0.00018 -0.00007 0.00005 -0.00317 -0.00244 0.00121 -0.00049 -0.00265 -0.00139 0.00076 0.00173 -0.00358 -0.00410 -0.00079 -0.00021 0.00380 0.00058 0.00005 0.00004 -0.00002 0.00049 -0.00196 -0.00113 0.00310 0.00067 0.00023 0.00110 0.00028 0.00110 -0.00327 0.00217 0.00259 -0.00034 -0.00225 0.00144 -0.00018 -0.00127 0.00074 0.00088 -0.00162 0.00072 0.00072 -0.00144 -0.00037 0.00418 -0.00381 -0.00013 -0.00015 0.00023 0.00013 0.00001 0.00002 -0.00003 -0.00001 0.00017 -0.00002 0.00021 0.00002 0.00002 -0.00007 -0.00002 -0.00011 -0.00105 0.00023 -0.00013 -0.00003 -0.00099 0.00019 0.00000 0.00161 -0.00039 -0.00152 -0.00008 0.00012 -0.00010 0.00010 -0.00007 0.00099 -0.00023 0.00083 -0.00027 -0.00016 -0.00006 0.00004 3.39857 3.42591 2.64973 2.67731 2.69627 2.61121 2.49248 2.63180 2.61954 2.66542 2.58859 2.62459 2.76361 2.57858 2.05839 2.06470 2.05343 1.55132 1.98943 2.10515 2.18861 2.03772 1.83527 1.84773 1.96081 1.94003 2.28287 2.06028 2.33277 1.89654 2.05387 2.24424 2.15451 1.88443 1.97904 2.08239 2.22176 2.15483 2.01435 2.11400 1.96496 2.08550 2.23273 -0.00007 3.14151 0.00013 -3.14152 0.00000 -3.14158 3.14159 0.00000 0.00010 3.14158 -3.14148 0.00000 0.00001 3.14155 -3.14159 -0.00006 3.14090 0.00013 -0.00008 3.14158 -0.00071 -3.14147 0.00007 0.00109 3.14133 -0.00099 0.00000 -3.14153 3.14158 0.00005 3.14151 0.00060 -0.00012 -3.14104 -0.00016 3.14150 3.14156 0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001658 0.000360 0.005290 0.001433 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.788552e-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 2 3 3 4 4 5 5 7 8 10 10 11 12 7 12 7 10 11 9 11 6 8 6 9 8 9 12 13 14 15 1.8001 1.8142 1.4015 1.417 1.4282 1.3825 1.3186 1.3918 1.3881 1.4127 1.3702 1.389 1.4604 1.3642 1.0892 1.0926 1.0866 -DE/DX = -0.0006|-DE/DX = -0.0004|-DE/DX = 0.0009|-DE/DX = 0.0001|-DE/DX = -0.0009|-DE/DX = -0.0002|-DE/DX = 0.0006|-DE/DX = 0.0005|-DE/DX = -0.0012|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0017|-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 A26 7 7 7 10 9 6 6 4 1 1 2 4 4 7 3 3 5 2 2 12 2 2 3 1 1 10 1 2 2 2 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 10 11 11 11 8 9 5 2 8 8 7 9 9 5 8 8 12 13 13 3 14 14 10 15 15 88.856 114.0983 120.6812 125.2205 116.7147 105.1404 105.804 112.3299 111.0928 130.9865 117.9207 133.5096 108.6831 117.8073 128.5028 123.4546 108.0426 113.3482 119.2617 127.39 123.4215 115.3726 121.2059 112.6047 119.2509 128.1444 -DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = 0.0006|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = 0.0004|-DE/DX = 0.0006|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0006|-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 D36 D37 12 12 7 7 10 10 11 11 7 7 11 11 7 7 10 10 11 11 9 9 8 6 6 9 6 6 1 1 2 2 4 4 7 7 2 2 13 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 5 5 5 7 7 7 7 8 8 8 8 10 10 10 7 7 12 12 7 7 7 7 10 10 10 10 11 11 11 11 9 9 11 11 6 8 8 6 9 9 8 8 8 8 9 9 9 9 12 12 12 2 8 10 15 1 8 1 8 12 13 12 13 3 14 3 14 5 8 2 14 5 7 9 4 3 8 4 9 4 9 3 5 3 5 1 15 1 0.0032 180.0038 -0.0054 -180.0034 -0.0004 -180.0009 180.0011 0.0006 -0.0039 180.0004 -180.0054 -0.0011 -0.0006 180.0013 -179.999 0.003 180.0205 -0.0057 0.0031 180.001 0.0158 -180.004 0.0037 -0.0297 180.0074 0.0304 0.0047 -180.0036 180.0054 -0.003 179.9994 -0.0221 0.0058 -180.0158 0.0063 180.004 180.0016 -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|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.16269999999997 AuxInfo=1/0/N:10,12,11,8,9,7,3,4,5,6,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.2,9.2,10.2/rA:15SNN2N2N2N2C3C3C3C3C3C3HHH/rB:;;;;s4s5;s1s2;s4s7;s3s5s8;s2;s2s3;s1s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;; 0.000000 2.652824 0.000000 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-0.30251 -0.01625 1.86154 -3.10343 1.15877 1.94568 -0.64832 2.05278 -0.72825 0.67593 0.11179 -0.00010 0.03387 0.22395 -0.12941 -0.02483 -0.01330 0.07393 -0.01422 0.02942 -0.08035 -0.03249 0.07210 0.00946 0.02233 0.00842 -0.02577 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74110 1.22725 0.97883 1.00588 1.11320 0.84076 1.78986 1.79763 1.80771 0.21152 0.20964 0.20862 0.59808 0.70762 0.82768 0.23396 0.43207 0.80717 1.15914 0.83100 0.84132 0.65807 1.01412 1.00675 1.10953 0.09128 0.02454 0.38786 1.15976 0.83027 0.89700 0.72467 0.98742 1.11163 0.83609 -0.08232 0.17938 0.25427 1.15985 0.83004 0.91019 0.71705 0.88153 1.15519 0.87870 -0.02175 0.25932 0.26489 1.16006 0.82988 0.91756 0.79138 1.07491 0.89942 0.86144 0.19472 0.06304 0.27170 1.16037 0.82957 0.94847 0.84174 1.06438 0.87185 0.80741 0.19494 0.10095 0.26406 1.17426 0.81391 0.74924 0.61205 0.97038 0.81440 0.84799 -0.06707 0.01307 0.25130 1.17413 0.81381 0.76493 0.32154 0.93500 0.89781 0.86652 -0.16979 0.14285 0.20025 1.17420 0.81397 0.78087 0.27758 0.91881 0.88505 0.84415 0.10251 0.14388 0.23085 1.17428 0.81423 0.76734 0.33377 0.81546 0.97810 0.84885 0.03487 0.01281 0.20569 1.17431 0.81431 0.77486 0.40495 0.90290 0.88623 0.81991 0.13734 0.13125 0.19212 1.17431 0.81420 0.75315 0.65135 0.94555 0.87701 0.82890 0.19192 0.03869 0.27634 0.51033 0.21200 0.50866 0.24326 0.50498 0.20408 11.6089 1.6236 0.0000 11.7218 -79.5477 -78.5286 -75.2019 0.7749 -0.0039 0.0004 -1.7883 -0.7692 2.5575 0.7749 -0.0039 0.0004 83.7046 46.0238 0.0051 25.2345 13.8080 0.0071 -21.6267 11.5759 -0.0017 -0.0017 -1697.9997 -827.8236 -78.4514 22.7493 -0.0441 77.7225 -0.0018 0.0048 -0.0003 -419.1066 -310.6965 -153.1524 -0.0008 -0.0035 23.5051 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.16269999999997 AuxInfo=1/0/N:10,12,11,8,9,7,3,4,5,6,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.2,9.2,10.2/rA:15SNN2N2N2N2C3C3C3C3C3C3HHH/rB:;;;;s4s5;s1s2;s4s7;s3s5s8;s2;s2s3;s1s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;; 0.000000 2.649649 0.000000 4.648675 2.419269 0.000000 3.542860 3.747813 3.634184 0.000000 5.198077 4.080852 2.479447 2.329510 0.000000 4.856854 4.512622 3.577865 1.391776 1.412652 0.000000 1.800120 1.401536 2.871525 2.551647 3.580948 3.585958 0.000000 2.906810 2.390953 2.504074 1.388098 2.291289 2.207496 1.388980 0.000000 4.194567 2.727060 1.382529 2.314830 1.370238 2.219794 2.440228 1.460428 0.000000 2.656134 1.417032 3.732326 4.910784 5.491455 5.832783 2.365182 3.643369 4.143057 0.000000 4.021594 1.428205 1.318562 4.134492 3.614215 4.469554 2.459031 2.780683 2.299783 2.526285 0.000000 1.814205 2.324082 4.739035 4.946959 6.066878 6.098795 2.530092 3.917662 4.814768 1.364220 3.686314 0.000000 3.723892 2.168704 4.094785 5.871759 6.166537 6.680743 3.366030 4.545538 4.796355 1.089222 2.781566 2.202756 0.000000 4.777407 2.137937 2.103602 5.227062 4.560990 5.519305 3.409877 3.869864 3.314708 2.718961 1.092573 4.050151 2.523418 0.000000 2.529564 3.375031 5.794176 5.923226 7.146248 7.126607 3.589316 4.968960 5.901180 2.207507 4.685796 1.086638 2.696815 4.916557 0.000000 1.7491850 0.7319011 0.5159960 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= 131 131 131 131 131 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 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= 3403 NPrTT= 17651 LenC2= 3186 LenP2D= 11394. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 1.61D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 131 131 131 131 131 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -901.242213823295 -900.458895721259 0.783318102036 -901.122544886183 -0.663649164924 -901.381262824331 -0.258717938148 -901.390398242807 -0.009135418476 -901.405815294954 -0.015417052148 -901.407046492754 -0.001231197800 -901.407314511377 -0.000268018622 -901.407352458569 -0.000037947192 -901.407357884880 -0.000005426311 -901.407358621935 -0.000000737055 -901.407394699168 -0.000036077234 -901.407394656319 0.000000042849 -901.407394728379 -0.000000072060 -901.407394871086 -0.000000142707 -901.407394887394 -0.000000016308 -901.407394888145 -0.000000000750 -901.407394888220 -0.000000000075 -901.407394888235 -0.000000000016 -901.407394888235 0.000000000000 -901.407394888 20 8.994743110308e+02 -3.605679074144e+03 1.060806155739e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214711. IVT= 74056 IEndB= 74056 NGot= 402653184 MDV= 361668594 LenX= 361668594 LenY= 361650197 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.56727343e+00 6.38786243e-01 6.38627009e-06 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 7 7 7 7 7 6 6 6 6 6 6 1 1 1 0.005554679 -0.019767481 0.000005797 -0.009967444 -0.032204423 -0.000020271 -0.005235116 0.010118434 -0.000010545 0.054009576 -0.063914955 -0.000007180 -0.061227082 -0.004437555 0.000011146 -0.081580859 0.023158123 -0.000014729 0.015154148 -0.011897134 0.000019667 -0.018540116 0.021649431 0.000036068 0.035921812 0.015072145 -0.000035081 0.024411150 0.026269545 0.000007732 0.013937393 0.042356203 0.000021897 0.023351375 -0.005525527 -0.000016929 0.005509771 0.004479483 0.000001666 -0.004355122 -0.002427818 -0.000000726 0.003055835 -0.002928470 0.000001488 0.081580859 0.024172847 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -901.432185601471 -901.432378781984 -0.000193180513 -901.432320547608 0.000058234376 -901.432391520460 -0.000070972851 -901.432395142477 -0.000003622018 -901.432395317831 -0.000000175353 -901.432395372933 -0.000000055103 -901.432395375373 -0.000000002440 -901.432395376103 -0.000000000730 -901.432395376169 -0.000000000067 -901.432395376181 -0.000000000011 -901.432395376190 -0.000000000009 -901.432395376 12 8.983274939655e+02 -3.568347917769e+03 1.042949102539e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214711. IVT= 74056 IEndB= 74056 NGot= 402653184 MDV= 361668594 LenX= 361668594 LenY= 361650197 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= 9045 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V -88.189456 -14.150243 -14.057211 -14.050627 -14.028634 -14.020362 -10.047578 -10.027561 -10.019286 -10.002750 -9.985096 -9.971421 -7.790126 -5.812380 -5.807656 -5.800840 -1.009055 -0.980054 -0.911614 -0.823035 -0.808418 -0.779527 -0.728293 -0.666955 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31.506319 31.535187 191.623391 121.095936 22.044729 22.045722 22.048385 22.046366 22.046331 15.954563 15.956458 15.956017 15.954821 15.952021 15.949979 18.393214 17.455209 17.460868 17.472395 1.848838 1.882457 1.969121 2.084163 2.007928 1.967826 2.079713 1.896438 1.858158 1.685423 1.809042 1.674359 1.693354 1.545238 1.420690 1.213688 1.794050 1.679354 1.250207 2.042043 1.399527 1.544103 1.486406 1.915596 1.913209 1.662796 1.683717 1.983064 2.340225 1.946128 1.782428 1.718345 2.149549 2.244524 2.478699 1.977889 2.158763 1.595552 1.560867 1.610255 2.402870 2.385975 1.938736 1.539055 1.317000 1.942765 1.588669 2.134070 1.800614 1.312467 1.331724 1.102976 1.957766 1.400565 2.565977 2.552197 1.404097 1.867564 2.334737 2.322959 1.477316 2.394927 2.513626 1.519394 2.832072 2.470385 2.789204 2.079379 3.021020 2.354936 2.095209 2.154731 2.724042 2.180895 2.282454 2.013959 2.071896 2.210706 1.941298 2.867646 2.078185 2.006145 2.180921 2.344817 2.230918 2.478563 2.519892 2.623052 2.486430 2.837800 2.571227 2.807592 2.793574 3.032996 2.804347 2.892935 3.149138 3.733737 3.728392 3.925909 4.043455 4.261855 13.832369 13.885527 13.863903 29.785165 57.398304 57.403919 57.399227 57.403541 57.401088 57.398842 80.079025 80.086743 80.066645 80.051154 80.066184 495.276447 8.983274939655D+02 PT474.200S Sun Jul 9 15:40:43 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S N N N N N C C C C C C H H H 0.461416 -0.123634 0.101839 -0.035001 -0.064103 -0.083736 -0.179541 0.052946 -0.171879 0.014609 -0.238190 -0.551428 0.277669 0.248083 0.290946 0.00000 -14.02036 -10.04758 -10.02756 -10.01929 -10.00275 -9.98510 -9.97142 -7.79013 -5.81238 -5.80766 -5.80084 -1.00906 -0.98005 -0.91161 -0.82303 -0.80842 -0.77953 -0.72829 -0.66695 -0.64126 -0.61162 -0.57371 -0.52797 -0.50481 -0.49327 -0.48270 -0.47699 -0.43837 -0.43263 -0.40437 -0.38630 -0.36882 -0.32346 -0.31371 -0.30202 -0.25599 -0.24808 -0.24278 -0.22187 -0.21708 -0.12940 -0.10925 -0.07532 -0.07311 -0.02276 -0.02060 0.04578 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5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 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0.77693 0.41511 0.88664 0.86224 0.82578 0.12119 0.12243 0.20432 1.17439 0.81421 0.75318 0.67290 0.93002 0.86354 0.81556 0.19394 0.04044 0.27862 0.50489 0.22194 0.50996 0.23466 0.50158 0.20816 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S N N N N N C C C C C C H H H 0.405843 -0.179489 0.086187 -0.097693 -0.077674 -0.089070 -0.112342 0.071124 -0.143436 0.057906 -0.203363 -0.536807 0.273165 0.255380 0.290268 0.00000 4.76489138e+00 7.74490057e-01 -1.04378290e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 12.1111 1.9686 -0.0003 12.2701 -78.9218 -78.7702 -76.2134 0.2318 -0.0003 0.0010 -0.9534 -0.8017 1.7551 0.2318 -0.0003 0.0010 95.7330 51.0571 0.0091 27.8792 15.9558 0.0035 -21.3586 12.5867 0.0003 -0.0042 -1809.2252 -845.4074 -80.4459 20.8552 0.0192 83.3948 0.0054 0.0195 0.0043 -442.5245 -334.5301 -157.6691 0.0078 0.0068 24.6040 0 -901.4323954 4.377E-9 8.174E-4 -0.7087981,-0.5960589,1.304857,0.172324,-0.0001927,0.0007155 C01 [X(C6H3N5S1)] 4.7648914 0.7744901 -0.0001044 @ -0.000381670 0.000868102 0.000003701 0.000088397 0.002034092 -0.000000369 -0.000426911 -0.000200493 -0.000002899 0.000964948 0.000823492 0.000013574 0.000353639 -0.000416197 0.000065948 -0.000340017 0.000548653 -0.000046561 0.000248827 -0.000394802 0.000000408 0.000015339 -0.003335000 0.000024008 -0.001373085 0.001943531 -0.000058821 -0.000264375 0.000225113 0.000009344 0.001043164 -0.001162634 -0.000000488 -0.000165472 -0.001552961 -0.000007025 0.000226279 -0.000030100 0.000000420 -0.000201977 0.000089624 0.000001271 0.000212912 0.000559580 -0.000002510 174.16269999999997 AuxInfo=1/0/N:10,12,11,8,9,7,3,4,5,6,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.2,9.2,10.2/rA:15SNN2N2N2N2C3C3C3C3C3C3HHH/rB:;;;;s4s5;s1s2;s4s7;s3s5s8;s2;s2s3;s1s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000132800 EM64L-G09RevD.01 9-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C6H3N5S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 174.16269999999997 0 1 AuxInfo=1/0/N:10,12,11,8,9,7,3,4,5,6,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.2,9.2,10.2/rA:15SNN2N2N2N2C3C3C3C3C3C3HHH/rB:;;;;s4s5;s1s2;s4s7;s3s5s8;s2;s2s3;s1s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18897.inp" -scrdir="/scratch/" chk=000132800-Freq.chk nprocshared=4 mem=7GB #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 000132800 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 32 14 14 14 14 14 12 12 12 12 12 12 1 1 1 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 0 0 0 0 0 0 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| 0.003369 0.000825 0.007474 0.002564 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.972132e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 725.6389071560 134 312 134 45 45 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 0 174.16269999999997 AuxInfo=1/0/N:10,12,11,8,9,7,3,4,5,6,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.2,9.2,10.2/rA:15SNN2N2N2N2C3C3C3C3C3C3HHH/rB:;;;;s4s5;s1s2;s4s7;s3s5s8;s2;s2s3;s1s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;; 0.000000 2.649649 0.000000 4.648675 2.419269 0.000000 3.542860 3.747813 3.634183 0.000000 5.198077 4.080852 2.479447 2.329510 0.000000 4.856854 4.512622 3.577865 1.391776 1.412652 0.000000 1.800120 1.401536 2.871525 2.551647 3.580948 3.585959 0.000000 2.906809 2.390952 2.504074 1.388098 2.291290 2.207496 1.388980 0.000000 4.194567 2.727059 1.382529 2.314830 1.370239 2.219794 2.440228 1.460429 0.000000 2.656135 1.417033 3.732326 4.910784 5.491455 5.832783 2.365181 3.643369 4.143056 0.000000 4.021595 1.428206 1.318562 4.134492 3.614215 4.469554 2.459032 2.780683 2.299782 2.526286 0.000000 1.814205 2.324082 4.739035 4.946960 6.066878 6.098796 2.530092 3.917662 4.814768 1.364220 3.686314 0.000000 3.723892 2.168704 4.094785 5.871758 6.166537 6.680743 3.366030 4.545538 4.796355 1.089222 2.781566 2.202756 0.000000 4.777408 2.137937 2.103603 5.227062 4.560990 5.519305 3.409878 3.869864 3.314708 2.718961 1.092573 4.050150 2.523418 0.000000 2.529564 3.375031 5.794175 5.923226 7.146248 7.126607 3.589316 4.968959 5.901179 2.207507 4.685796 1.086638 2.696814 4.916556 0.000000 C6H3N5S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.16269999999997 AuxInfo=1/0/N:10,12,11,8,9,7,3,4,5,6,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.2,9.2,10.2/rA:15SNN2N2N2N2C3C3C3C3C3C3HHH/rB:;;;;s4s5;s1s2;s4s7;s3s5s8;s2;s2s3;s1s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;; 1.7491850 0.7319011 0.5159960 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= 3403 NPrTT= 17651 LenC2= 3186 LenP2D= 11394. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 1.61D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 131 131 131 131 131 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -901.276751652684 -900.400454055264 0.876297597420 -901.127603619364 -0.727149564100 -901.413067002673 -0.285463383309 -901.414719779292 -0.001652776619 -901.430708405105 -0.015988625813 -901.431561177613 -0.000852772509 -901.432307672176 -0.000746494563 -901.432330417485 -0.000022745309 -901.432336361271 -0.000005943786 -901.432337081301 -0.000000720029 -901.432375762777 -0.000038681477 -901.432375782529 -0.000000019752 -901.432375724279 0.000000058250 -901.432375911426 -0.000000187147 -901.432375921486 -0.000000010059 -901.432375921745 -0.000000000260 -901.432375921759 -0.000000000014 -901.432375921786 -0.000000000027 -901.432375922 19 8.983276941781e+02 -3.568348382590e+03 1.042949405334e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42214927. IVT= 74272 IEndB= 74272 NGot= 939524096 MDV= 898539290 LenX= 898539290 LenY= 898520893 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= 9045 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= 939523808 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42145430. 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= 9045 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= 8.34D-15 2.08D-09 XBig12= 7.15D+02 1.98D+01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 8.34D-15 2.08D-09 XBig12= 3.02D+02 3.49D+00. 45 vectors produced by pass 2 Test12= 8.34D-15 2.08D-09 XBig12= 1.74D+00 1.74D-01. 45 vectors produced by pass 3 Test12= 8.34D-15 2.08D-09 XBig12= 2.72D-03 8.18D-03. 44 vectors produced by pass 4 Test12= 8.34D-15 2.08D-09 XBig12= 1.81D-06 1.72D-04. 16 vectors produced by pass 5 Test12= 8.34D-15 2.08D-09 XBig12= 6.05D-10 3.30D-06. 2 vectors produced by pass 6 Test12= 8.34D-15 2.08D-09 XBig12= 1.35D-13 4.58D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 242 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 113.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 177.678 4.199 120.776 -0.001 -0.002 43.118 466.506 10.528 311.625 -0.002 -0.009 66.688 (Enter /mnt/data/applications/G09/g09/l716.exe) PT456.400S Sun Jul 9 15:43:00 2017 -88.18945 -14.15024 -14.05720 -14.05062 -14.02863 -14.02036 -10.04758 -10.02756 -10.01929 -10.00275 -9.98509 -9.97141 -7.79012 -5.81237 -5.80765 -5.80083 -1.00905 -0.98005 -0.91161 -0.82303 -0.80841 -0.77952 -0.72829 -0.66695 -0.64126 -0.61162 -0.57371 -0.52796 -0.50480 -0.49327 -0.48269 -0.47699 -0.43837 -0.43263 -0.40437 -0.38630 -0.36881 -0.32346 -0.31371 -0.30202 -0.25598 -0.24808 -0.24278 -0.22187 -0.21708 -0.12940 -0.10925 -0.07531 -0.07310 -0.02275 -0.02059 0.04579 0.05372 0.05830 0.07015 0.07942 0.12461 0.14011 0.15315 0.18014 0.18841 0.19121 0.21012 0.21669 0.23333 0.25046 0.25373 0.26178 0.26875 0.27616 0.29112 0.30922 0.31483 0.32631 0.34345 0.35414 0.35904 0.36617 0.39699 0.40386 0.42614 0.43700 0.46872 0.48870 0.49541 0.51070 0.51802 0.52463 0.54757 0.55448 0.57014 0.58679 0.59514 0.60420 0.62222 0.63659 0.67535 0.67873 0.68037 0.69511 0.76700 0.78223 0.80523 0.83218 0.85796 0.86600 0.93973 0.96267 1.00782 1.05629 1.09649 1.14889 1.21960 1.27593 1.34016 1.36336 1.42835 1.46931 5.02236 5.04610 5.14962 7.36512 22.27042 22.33750 22.40665 22.54077 22.57344 22.67157 31.37800 31.40010 31.46366 31.50632 31.53519 191.62340 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S N N N N N C C C C C C H H H 0.405920 -0.179414 0.086226 -0.097728 -0.077663 -0.089046 -0.112322 0.071101 -0.143538 0.057900 -0.203401 -0.536815 0.273123 0.255397 0.290261 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S N N N N N C C C C C C 0.405920 -0.179414 0.086226 -0.097728 -0.077663 -0.089046 -0.112322 0.071101 -0.143538 0.331022 0.051996 -0.246554 0.00000 4.63882321e+00 1.33592676e+00 -1.04562172e-04 1.77677965e+02 4.19887980e+00 1.20776139e+02 -1.14201330e-03 -2.39909025e-03 4.31177920e+01 -9.2359 -8.0932 -0.0009 0.0003 0.0023 3.2569 118.0739 139.0392 228.2664 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 118.0529 139.0327 228.2664 260.0280 289.9442 410.0570 452.5991 482.6726 539.0118 553.4928 615.7778 637.8212 638.5885 641.2302 706.2875 719.6958 769.6241 800.9318 819.1846 822.4318 861.9521 893.2540 940.7892 1004.3637 1033.3014 1108.7923 1161.8277 1192.5374 1251.5793 1287.9921 1308.4949 1360.9449 1427.3839 1487.7546 1571.2296 1598.5551 3179.9605 3219.2069 3265.3471 6.4393 12.3514 11.5649 5.5030 8.0833 15.6792 8.5393 3.9845 7.2830 6.8631 4.1359 11.5125 9.7939 9.5895 9.7422 1.3664 8.6562 10.7845 5.8904 1.4412 1.3191 13.5803 11.5761 3.5005 12.0791 1.3905 5.2746 3.6735 2.4748 4.6780 3.2629 2.0086 3.9485 9.9598 5.9363 11.0457 1.0936 1.0938 1.1033 0.0529 0.1407 0.3550 0.2192 0.4004 1.5533 1.0306 0.5469 1.2467 1.2388 0.9240 2.7594 2.3531 2.3231 2.8633 0.4170 3.0209 4.0761 2.3289 0.5743 0.5774 6.3842 6.0366 2.0805 7.5987 1.0072 4.1949 3.0780 2.2841 4.5723 3.2915 2.1919 4.7399 12.9887 8.6346 16.6302 6.5157 6.6784 6.9313 0.0725 0.1850 0.1706 0.3481 0.1381 5.7308 0.9714 3.2995 4.4261 3.8777 15.2671 4.4619 4.6132 0.5294 0.5423 69.1720 1.5131 30.1282 17.3041 30.1780 1.7315 9.1478 19.1940 0.4978 1.5542 5.5823 16.6607 17.5939 77.9766 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