Gaussian 09 GINC-KIMIK2072 CBGUSER 000056056 EM64L-G09RevD.01 24-May-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 194.14749999999992 0 1 AuxInfo=1/0/N:10,11,12,9,13,8,7,5,6,2,3,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,9.2,10.1,12.1/rA:18SO1OO1NN2N2C3C3C3C3C3C3HHHHH/rB:;;;;;s6;s1s5s6;s2s5;s9;s10;s1s7;s3s4s11;s5;s10;s11;s12;s3;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19849.inp" -scrdir="/scratch/" chk=000056056.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 000056056 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 32 16 16 16 14 14 14 12 12 12 12 12 12 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 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 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 R18 1 1 2 3 3 4 5 5 5 6 6 7 9 10 10 11 11 12 8 12 9 13 18 13 8 9 14 7 8 12 10 11 15 13 16 17 1.7018 1.7153 1.2251 1.3534 0.981 1.2193 1.3985 1.3883 1.017 1.384 1.2971 1.316 1.4951 1.3387 1.0852 1.4761 1.0844 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|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 8 13 8 8 9 7 6 1 1 5 2 2 5 9 9 11 10 10 13 1 1 7 3 3 4 1 3 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 12 18 9 14 14 8 12 5 6 6 5 10 10 11 15 15 13 16 16 7 17 17 4 11 11 86.0 111.9959 125.8527 114.3572 119.7901 110.6914 111.7745 115.7983 116.7643 127.4374 128.2975 121.0373 110.6652 119.9246 118.3401 121.7353 119.2716 122.6009 118.1275 114.7698 122.5297 122.7005 124.858 108.7119 126.43 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 8 8 18 18 9 9 14 14 8 8 14 14 8 7 7 6 6 2 2 5 5 9 9 15 15 10 10 16 16 1 1 1 1 3 3 5 5 5 5 5 5 5 5 6 6 6 7 7 9 9 9 9 10 10 10 10 11 11 11 11 8 8 12 12 13 13 8 8 8 8 9 9 9 9 7 8 8 12 12 10 10 10 10 11 11 11 11 13 13 13 13 5 6 7 17 4 11 1 6 1 6 2 10 2 10 12 1 5 1 17 11 15 11 15 13 16 13 16 3 4 3 4 179.9972 0.0101 -0.0111 179.9946 0.0349 179.9627 -179.9911 -0.0055 -0.0044 179.9812 0.0015 179.9703 -179.9845 -0.0157 -0.0021 -0.0067 -179.9921 0.0099 -179.9958 -0.001 179.9711 -179.9725 -0.0004 179.9465 -0.0104 -0.0247 -179.9816 -179.8699 0.0565 0.0889 -179.9847 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 84 108 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 18 18 18 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= 4278 NPrTT= 22023 LenC2= 3694 LenP2D= 12469. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 2.40D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00830 0.01083 0.01341 0.01482 0.01712 0.01779 0.01846 0.01848 0.01959 0.02012 0.02047 0.02164 0.02309 0.02463 0.02900 0.11641 0.15635 0.16000 0.16010 0.16262 0.17583 0.21853 0.22011 0.22234 0.24221 0.24609 0.25000 0.25184 0.25372 0.26312 0.32066 0.33049 0.34016 0.35407 0.35638 0.35933 0.37114 0.44677 0.45797 0.47373 0.51027 0.51160 0.53472 0.57265 0.59010 0.62882 0.90817 0.94594 RFO step: Lambda=-1.10597970D-05. 1 2 3 0.00237768 0.00000871 0.00000000 0.00000513 0.00000303 0.00000303 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 3.51293 3.44675 2.37131 2.64445 1.88216 2.37365 2.62811 2.69527 1.93177 2.65936 2.52101 2.50341 2.82457 2.57188 2.07717 2.80194 2.06880 2.05796 1.45880 1.91196 2.22120 2.03344 2.02854 1.96376 1.98760 2.07397 2.00002 2.20920 2.16421 2.16789 1.95108 2.11024 2.10144 2.07150 2.10412 2.10960 2.06947 2.01460 2.11152 2.15706 2.14047 1.93296 2.20975 3.14155 -0.00007 0.00009 -3.14159 0.00098 3.14059 3.14147 -0.00010 -0.00003 3.14158 -0.00053 -3.14098 3.14097 0.00052 0.00004 0.00003 -3.14158 -0.00009 3.14159 0.00058 -3.14099 3.14103 -0.00054 -3.14156 0.00002 0.00001 -3.14159 -3.14063 -0.00112 0.00097 3.14049 0.00052 -0.00048 -0.00060 -0.00049 -0.00028 -0.00077 0.00052 -0.00022 -0.00002 -0.00045 -0.00165 -0.00003 0.00024 -0.00029 0.00006 0.00026 0.00005 0.00000 -0.00013 0.00009 -0.00018 -0.00008 0.00026 0.00039 -0.00004 -0.00041 -0.00008 0.00048 0.00022 0.00000 -0.00022 -0.00004 -0.00013 0.00017 -0.00008 0.00010 -0.00002 -0.00015 -0.00004 0.00019 0.00041 -0.00035 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00006 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 -0.00003 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00006 -0.00006 0.00006 0.00281 0.00104 -0.00049 0.00002 -0.00011 -0.00045 -0.00078 0.00037 -0.00014 -0.00116 -0.00162 -0.00147 -0.00016 0.00010 -0.00031 -0.00035 -0.00028 -0.00018 -0.00143 0.00025 -0.00058 0.00008 0.00051 0.00048 0.00007 -0.00112 0.00006 0.00106 -0.00059 0.00028 0.00031 0.00047 -0.00018 -0.00029 -0.00004 -0.00003 0.00007 0.00082 -0.00158 0.00075 -0.00031 0.00009 0.00023 -0.00002 -0.00003 0.00003 0.00000 0.00035 -0.00036 -0.00001 0.00000 0.00001 0.00002 -0.00020 0.00022 -0.00022 0.00020 0.00001 0.00001 0.00000 -0.00003 0.00000 0.00021 0.00022 -0.00021 -0.00021 0.00000 0.00000 -0.00001 0.00000 0.00033 -0.00042 0.00032 -0.00043 0.00151 -0.00134 -0.00062 -0.00101 -0.00057 -0.00081 0.00143 -0.00051 -0.00003 -0.00072 -0.00260 0.00027 0.00058 -0.00063 0.00028 0.00079 0.00023 0.00008 0.00054 0.00041 -0.00065 -0.00076 0.00141 0.00124 0.00013 -0.00130 -0.00116 0.00246 0.00125 -0.00008 -0.00117 -0.00037 -0.00087 0.00123 -0.00044 0.00066 -0.00022 -0.00075 -0.00028 0.00103 0.00190 -0.00159 -0.00029 0.00016 0.00024 -0.00031 -0.00002 -0.00486 0.00507 0.00011 0.00002 -0.00016 -0.00025 0.00235 -0.00259 0.00262 -0.00232 -0.00012 -0.00013 -0.00004 0.00032 0.00002 -0.00246 -0.00261 0.00250 0.00235 -0.00023 -0.00012 -0.00008 0.00003 -0.00505 0.00536 -0.00516 0.00525 0.00432 -0.00030 -0.00110 -0.00098 -0.00068 -0.00127 0.00065 -0.00014 -0.00017 -0.00189 -0.00421 -0.00120 0.00042 -0.00053 -0.00003 0.00045 -0.00005 -0.00011 -0.00089 0.00066 -0.00124 -0.00068 0.00192 0.00171 0.00020 -0.00243 -0.00110 0.00353 0.00066 0.00020 -0.00086 0.00010 -0.00105 0.00095 -0.00048 0.00063 -0.00015 0.00007 -0.00186 0.00179 0.00157 -0.00152 -0.00007 0.00014 0.00021 -0.00028 -0.00002 -0.00451 0.00471 0.00010 0.00002 -0.00015 -0.00023 0.00216 -0.00237 0.00240 -0.00212 -0.00011 -0.00011 -0.00003 0.00029 0.00002 -0.00225 -0.00239 0.00229 0.00214 -0.00023 -0.00011 -0.00009 0.00003 -0.00472 0.00494 -0.00484 0.00482 3.51725 3.44645 2.37021 2.64347 1.88149 2.37238 2.62876 2.69513 1.93159 2.65747 2.51680 2.50221 2.82499 2.57135 2.07714 2.80239 2.06875 2.05786 1.45792 1.91262 2.21997 2.03276 2.03046 1.96547 1.98780 2.07154 1.99892 2.21273 2.16487 2.16810 1.95021 2.11035 2.10039 2.07244 2.10364 2.11023 2.06931 2.01468 2.10966 2.15885 2.14204 1.93144 2.20968 -3.14149 0.00015 -0.00019 3.14158 -0.00353 -3.13789 3.14157 -0.00008 -0.00018 3.14136 0.00163 3.13984 -3.13981 -0.00160 -0.00007 -0.00008 3.14157 0.00020 -3.14158 -0.00166 3.13980 -3.13987 0.00160 3.14139 -0.00009 -0.00007 -3.14156 3.13783 0.00382 -0.00386 -3.13787 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001652 0.000296 0.008350 0.002380 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.108243e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 3 3 4 5 5 5 6 6 7 9 10 10 11 11 12 8 12 9 13 18 13 8 9 14 7 8 12 10 11 15 13 16 17 1.859 1.8239 1.2548 1.3994 0.996 1.2561 1.3907 1.4263 1.0222 1.4073 1.3341 1.3247 1.4947 1.361 1.0992 1.4827 1.0948 1.089 -DE/DX = 0.0005|-DE/DX = -0.0005|-DE/DX = -0.0006|-DE/DX = -0.0005|-DE/DX = -0.0003|-DE/DX = -0.0008|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = -0.0017|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0003|-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 8 13 8 8 9 7 6 1 1 5 2 2 5 9 9 11 10 10 13 1 1 7 3 3 4 1 3 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 12 18 9 14 14 8 12 5 6 6 5 10 10 11 15 15 13 16 16 7 17 17 4 11 11 83.5833 109.5473 127.2657 116.5075 116.2268 112.5149 113.881 118.8297 114.5926 126.5777 124.0003 124.2111 111.7885 120.9081 120.4038 118.6882 120.557 120.8714 118.5716 115.4282 120.9812 123.5906 122.64 110.7504 126.6095 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = -0.0003|-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 D30 12 12 8 8 18 18 9 9 14 14 8 8 14 14 8 7 7 6 6 2 2 5 5 9 9 15 15 10 10 16 1 1 1 1 3 3 5 5 5 5 5 5 5 5 6 6 6 7 7 9 9 9 9 10 10 10 10 11 11 11 8 8 12 12 13 13 8 8 8 8 9 9 9 9 7 8 8 12 12 10 10 10 10 11 11 11 11 13 13 13 5 6 7 17 4 11 1 6 1 6 2 10 2 10 12 1 5 1 17 11 15 11 15 13 16 13 16 3 4 3 -180.0025 -0.0037 0.005 180.0003 0.0561 -180.0574 179.9929 -0.0057 -0.0019 179.9995 -0.0303 180.035 -180.0354 0.0299 0.0021 0.0019 180.0005 -0.0052 -180.0004 0.0333 180.0343 -180.0322 -0.0312 180.0018 0.0012 0.0008 -179.9998 180.0552 -0.0639 0.0558 -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 = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.14749999999992 AuxInfo=1/0/N:10,11,12,9,13,8,7,5,6,2,3,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,9.2,10.1,12.1/rA:18SO1OO1NN2N2C3C3C3C3C3C3HHHHH/rB:;;;;;s6;s1s5s6;s2s5;s9;s10;s1s7;s3s4s11;s5;s10;s11;s12;s3;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.643948 0.000000 8.491277 4.914263 0.000000 7.382834 5.063212 2.281361 0.000000 2.631177 2.352947 5.898036 5.055079 0.000000 2.562506 2.954269 7.700104 7.295476 2.417328 0.000000 2.562301 4.327119 9.076343 8.579931 3.568471 1.383952 0.000000 1.701758 2.971626 7.198866 6.453152 1.398458 1.297090 2.205972 0.000000 3.972097 1.225058 4.750386 4.354484 1.388337 3.001621 4.353499 2.481428 0.000000 4.944766 2.371686 3.546616 2.860791 2.372329 4.452877 5.769177 3.727415 1.495121 0.000000 6.233844 2.796754 2.300452 2.408959 3.617396 5.430296 6.797845 4.899381 2.454457 1.338677 0.000000 1.715280 5.075587 9.527716 8.718915 3.690693 2.235679 1.315961 2.330436 4.793540 6.050984 7.227544 0.000000 7.323139 4.271566 1.353359 1.219316 4.797160 6.815879 8.162183 6.156523 3.814307 2.429636 1.476066 8.480517 0.000000 2.629222 3.230807 5.977172 4.753660 1.017024 3.258966 4.228973 2.040386 2.089216 2.475692 3.813348 4.054518 4.746681 0.000000 4.796916 3.316460 3.963364 2.590960 2.523761 4.881218 6.090428 3.914805 2.225640 1.085202 2.120845 6.140908 2.656356 2.169147 0.000000 6.661388 2.532637 2.443253 3.332443 4.042180 5.435972 6.819512 5.158695 2.696042 2.128940 1.084439 7.433522 2.205455 4.466802 3.097049 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0.11442 0.28128 -0.01216 0.00022 -0.09745 -0.20607 0.20665 -0.19733 0.00044 0.11631 -0.00006 -0.18965 0.17068 -0.00031 -0.02325 0.01557 -0.00081 -0.09002 0.73720 0.46145 -0.57730 -0.01070 0.06013 0.00072 0.00044 0.61711 0.98087 -0.44203 -0.72738 1.18350 -0.85543 -0.19794 0.28394 -0.22433 -0.40669 -0.31600 0.02020 -0.24318 0.52914 -0.19520 0.01888 -0.18232 -0.06756 0.39494 -0.00001 0.00020 0.00682 -0.03751 -0.00837 -0.00271 0.04690 0.02886 0.04446 0.05131 -0.00465 -0.00397 0.00232 -0.00509 0.00090 0.00764 -0.00762 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 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 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74103 1.22736 0.97724 1.00726 1.09658 0.81228 1.79347 1.80001 1.80568 0.21047 0.20885 0.20899 0.65012 0.74237 0.80200 0.28782 0.47542 0.81135 1.13250 0.85916 0.98019 0.83844 1.33291 1.05729 1.00015 0.42761 0.18436 0.34763 1.13230 0.85940 0.95423 0.87068 1.01303 1.20214 1.25956 0.19504 0.40270 0.50816 1.13247 0.85922 0.97511 0.83467 1.30392 1.07366 1.02458 0.44538 0.20503 0.36817 1.15912 0.83112 0.82790 0.71296 0.96212 0.99968 1.17452 0.10313 0.14714 0.47119 1.15992 0.83006 0.90785 0.76155 0.88145 1.09491 0.90137 0.00350 0.18480 0.25623 1.16004 0.83004 0.91739 0.76789 0.91374 1.06651 0.86078 0.05555 0.15512 0.27136 1.17431 0.81409 0.79179 0.36449 0.88107 0.88798 0.87133 -0.03939 0.16296 0.24602 1.17444 0.81414 0.79304 0.18157 0.89808 0.87229 0.75940 0.07404 0.02248 0.14794 1.17442 0.81394 0.76325 0.55053 0.92257 0.95313 0.73565 0.04637 0.12413 0.23819 1.17440 0.81401 0.76592 0.52446 0.90614 0.97740 0.73251 0.01026 0.12868 0.19930 1.17443 0.81405 0.79707 0.53117 0.97001 0.83404 0.83171 0.16979 0.09701 0.25815 1.17453 0.81400 0.80922 0.17990 0.88975 0.85973 0.74343 0.12124 0.07590 0.16466 0.49436 0.17056 0.51633 0.23711 0.50648 0.19329 0.50590 0.19646 0.47795 0.13752 0.8429 -5.1980 0.0025 5.2659 -64.7215 -90.7099 -81.2508 18.9877 0.0189 -0.0039 14.1725 -11.8158 -2.3567 18.9877 0.0189 -0.0039 136.7119 26.0555 -0.0157 12.0168 -14.4578 0.1544 25.5160 13.5222 -0.0105 -0.0013 -3716.4629 -578.4842 -80.9328 241.3376 0.9261 -76.4974 0.0105 0.0307 0.0047 -1068.3407 -847.7471 -108.2853 -0.1318 -0.0104 -46.4433 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.14749999999992 AuxInfo=1/0/N:10,11,12,9,13,8,7,5,6,2,3,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,9.2,10.1,12.1/rA:18SO1OO1NN2N2C3C3C3C3C3C3HHHHH/rB:;;;;;s6;s1s5s6;s2s5;s9;s10;s1s7;s3s4s11;s5;s10;s11;s12;s3;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.813358 0.000000 8.809260 5.089787 0.000000 7.645855 5.201927 2.330689 0.000000 2.807708 2.368660 6.044362 5.162522 0.000000 2.701781 2.927599 7.847941 7.411765 2.434153 0.000000 2.675202 4.316541 9.251763 8.735415 3.624953 1.407272 0.000000 1.858963 2.970832 7.342025 6.553068 1.390736 1.334064 2.279897 0.000000 4.191068 1.254845 4.852515 4.421762 1.426274 3.050013 4.433046 2.523996 0.000000 5.164480 2.432666 3.644792 2.928291 2.418881 4.502329 5.854941 3.767490 1.494698 0.000000 6.481682 2.902224 2.372130 2.448988 3.691379 5.508365 6.905336 4.970912 2.485201 1.360980 0.000000 1.823941 5.134342 9.788184 8.963583 3.820383 2.290160 1.324748 2.454515 4.945753 6.220804 7.416055 0.000000 7.579492 4.383674 1.399383 1.256080 4.884135 6.904563 8.284481 6.237488 3.854724 2.470339 1.482723 8.691116 0.000000 2.834723 3.238231 6.074186 4.812774 1.022246 3.305235 4.331257 2.061108 2.089953 2.477991 3.838520 4.246498 4.787605 0.000000 5.045462 3.397292 4.022067 2.608753 2.607694 4.973273 6.228117 3.991314 2.259493 1.099191 2.120554 6.368879 2.660867 2.210880 0.000000 6.897278 2.621141 2.526068 3.387016 4.100393 5.494132 6.899131 5.217780 2.712234 2.140045 1.094762 7.588860 2.224772 4.482760 3.103100 0.000000 2.560798 6.207991 10.871650 9.996919 4.880058 3.323910 2.130091 3.531599 6.033086 7.290894 8.499700 1.089028 9.760678 5.230548 7.392780 8.677210 0.000000 9.548541 6.045644 0.995998 2.413050 6.833730 8.748931 10.146391 8.168215 5.720999 4.414873 3.241083 10.622210 1.970523 6.757114 4.607024 3.513059 11.698617 0.000000 2.3916818 0.2364698 0.2151932 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= 141 141 141 141 141 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 4278 NPrTT= 22023 LenC2= 3651 LenP2D= 12283. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 2.44D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 141 141 141 141 141 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1018.39012727569 -1017.65092995779 0.739197317894 -1018.25532505308 -0.604395095286 -1018.66910233030 -0.413777277220 -1018.67255210270 -0.003449772397 -1018.71749963850 -0.044947535807 -1018.72016555618 -0.002665917677 -1018.72074855057 -0.000582994395 -1018.72081947584 -0.000070925263 -1018.72083066071 -0.000011184876 -1018.72083223459 -0.000001573873 -1018.72085457707 -0.000022342484 -1018.72085463924 -0.000000062172 -1018.72085461294 0.000000026307 -1018.72085469243 -0.000000079494 -1018.72085469953 -0.000000007104 -1018.72085469991 -0.000000000376 -1018.72085469993 -0.000000000020 -1018.72085469995 -0.000000000017 -1018.72085469994 0.000000000005 -1018.72085470 20 1.016271182165e+03 -4.014131052770e+03 1.171551331105e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531825. IVT= 86074 IEndB= 86074 NGot= 402653184 MDV= 341775260 LenX= 341775260 LenY= 341752915 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.31608480e-01 -2.04505932e+00 9.71635651e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 8 8 8 7 7 7 6 6 6 6 6 6 1 1 1 1 1 -0.012179263 -0.080417508 -0.000012322 -0.016200654 0.044213444 -0.000015682 0.020565221 0.026141743 0.000013297 0.011114057 -0.053189442 -0.000053184 -0.021970767 0.003401898 -0.000004640 -0.001047398 0.040698860 0.000000812 -0.014231557 0.019844291 -0.000005897 0.061474484 0.003033627 -0.000018863 0.031796319 -0.031916264 0.000027373 -0.019067407 -0.002348935 -0.000015730 0.011306247 -0.001046842 -0.000023694 -0.042261517 0.011562905 0.000038521 -0.027164066 0.030770198 0.000064898 0.007660053 -0.001954925 -0.000008731 0.005773942 -0.008925107 -0.000004654 -0.002468889 0.006203380 -0.000005142 -0.004422256 -0.001120699 0.000004648 0.011323453 -0.004950623 0.000018990 0.080417508 0.021923142 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1018.74569085429 -1018.74571338226 -0.000022527971 -1018.74569507993 0.000018302335 -1018.74572667693 -0.000031597009 -1018.74572849610 -0.000001819169 -1018.74572859672 -0.000000100616 -1018.74572864636 -0.000000049642 -1018.74572864934 -0.000000002975 -1018.74572865011 -0.000000000770 -1018.74572865015 -0.000000000041 -1018.74572865016 -0.000000000014 -1018.74572865019 -0.000000000029 -1018.74572865 12 1.015072210083e+03 -3.969572287315e+03 1.150101617142e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531825. IVT= 86074 IEndB= 86074 NGot= 402653184 MDV= 341775260 LenX= 341775260 LenY= 341752915 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= 11026 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 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 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 V V V V V V V V -88.154820 -18.831979 -18.787452 -18.774058 -14.092772 -14.061862 -14.054666 -10.061773 -10.046466 -10.034225 -9.987048 -9.963178 -9.958854 -7.755968 -5.777150 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107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74110 1.22726 0.97874 1.00691 1.09760 0.84975 1.79154 1.79663 1.80619 0.21145 0.21027 0.20969 0.61537 0.68595 0.79669 0.36186 0.52902 0.86176 1.13257 0.85909 0.98397 0.85406 1.32661 1.04229 0.99290 0.42813 0.19741 0.35229 1.13238 0.85935 0.95651 0.89201 0.99729 1.18332 1.25896 0.20996 0.40831 0.51392 1.13255 0.85915 0.97878 0.85339 1.29846 1.05203 1.01844 0.45284 0.21895 0.37617 1.15916 0.83112 0.82811 0.72592 0.95631 0.99802 1.16335 0.08886 0.15609 0.46859 1.16003 0.83000 0.91300 0.78237 0.86823 1.06064 0.90627 0.02355 0.18871 0.27593 1.16009 0.83003 0.91952 0.77010 0.89099 1.06749 0.86336 0.05193 0.16671 0.27825 1.17456 0.81412 0.78675 0.42575 0.85439 0.83792 0.83301 -0.02290 0.15266 0.24569 1.17454 0.81414 0.79440 0.21392 0.88095 0.85442 0.75372 0.08149 0.01637 0.15741 1.17444 0.81400 0.76236 0.55379 0.91045 0.94988 0.73374 0.03666 0.12076 0.23797 1.17444 0.81405 0.76617 0.52750 0.89528 0.97297 0.72696 -0.00067 0.12420 0.20097 1.17461 0.81407 0.79544 0.55412 0.94814 0.80100 0.80350 0.16094 0.08890 0.25989 1.17465 0.81401 0.80905 0.22651 0.87272 0.83965 0.72945 0.11642 0.06696 0.17494 0.49151 0.17439 0.50815 0.24443 0.50207 0.20410 0.50192 0.21352 0.47145 0.14170 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S O O O N N N C C C C C C H H H H H 0.222209 -0.169309 -0.412004 -0.240764 -0.375531 -0.008734 0.001513 -0.101946 0.258652 -0.294054 -0.201858 -0.400602 0.175640 0.334108 0.247424 0.293831 0.284569 0.386855 0.00000 4.37548638e-01 -1.89314003e+00 -2.96757782e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1121 -4.8119 -0.0008 4.9387 -65.2692 -91.1873 -82.3354 16.8329 0.0062 -0.0014 14.3281 -11.5900 -2.7381 16.8329 0.0062 -0.0014 121.4510 31.4248 -0.0265 15.9561 -9.6650 -0.0104 28.8447 15.6441 -0.0136 0.0029 -3882.5327 -617.7202 -83.1150 177.9798 0.2364 -112.7235 -0.0610 -0.1128 -0.0546 -1138.4983 -903.4102 -116.3789 0.0235 -0.0316 -58.5619 0 -1018.7457287 3.24E-9 5.722E-4 10.6525639,-8.6168749,-2.035689,12.514827,0.0046261,-0.0010406 C01 [X(C6H5N3O3S1)] 0.4375486 -1.89314 -0.0002968 @ -0.000571600 -0.000139980 0.000005623 0.000173113 -0.000577649 0.000053786 -0.000313148 -0.000323380 -0.000067429 -0.000329267 0.000726474 -0.000092507 0.001001148 -0.000539311 0.000029251 -0.000062772 -0.001834795 0.000000727 0.000546977 0.000119840 0.000006974 -0.000588359 0.002603104 -0.000000624 -0.000742210 0.000823440 -0.000128163 0.000656795 -0.000045119 0.000036038 -0.000557378 0.000144521 -0.000073222 0.000201772 -0.000161637 -0.000008481 0.001035691 -0.000807375 0.000236368 -0.000179161 -0.000024328 0.000005652 -0.000139769 -0.000072716 0.000000284 0.000059025 0.000047892 -0.000001587 0.000029194 -0.000107632 -0.000000451 -0.000220051 0.000168651 -0.000002238 194.14749999999992 AuxInfo=1/0/N:10,11,12,9,13,8,7,5,6,2,3,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,9.2,10.1,12.1/rA:18SO1OO1NN2N2C3C3C3C3C3C3HHHHH/rB:;;;;;s6;s1s5s6;s2s5;s9;s10;s1s7;s3s4s11;s5;s10;s11;s12;s3;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000056056 EM64L-G09RevD.01 24-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C6H5N3O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 194.14749999999992 0 1 AuxInfo=1/0/N:10,11,12,9,13,8,7,5,6,2,3,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,9.2,10.1,12.1/rA:18SO1OO1NN2N2C3C3C3C3C3C3HHHHH/rB:;;;;;s6;s1s5s6;s2s5;s9;s10;s1s7;s3s4s11;s5;s10;s11;s12;s3;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-808.inp" -scrdir="/scratch/" chk=000056056-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 000056056 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 32 16 16 16 14 14 14 12 12 12 12 12 12 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 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 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| 0.002612 0.000574 0.009662 0.003389 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.517593e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 785.6527072593 148 344 148 51 51 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.14749999999992 AuxInfo=1/0/N:10,11,12,9,13,8,7,5,6,2,3,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,9.2,10.1,12.1/rA:18SO1OO1NN2N2C3C3C3C3C3C3HHHHH/rB:;;;;;s6;s1s5s6;s2s5;s9;s10;s1s7;s3s4s11;s5;s10;s11;s12;s3;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.813358 0.000000 8.809261 5.089787 0.000000 7.645856 5.201927 2.330690 0.000000 2.807708 2.368659 6.044362 5.162523 0.000000 2.701782 2.927598 7.847941 7.411765 2.434152 0.000000 2.675202 4.316541 9.251763 8.735416 3.624953 1.407272 0.000000 1.858964 2.970832 7.342025 6.553068 1.390736 1.334064 2.279897 0.000000 4.191068 1.254845 4.852516 4.421762 1.426275 3.050013 4.433046 2.523997 0.000000 5.164481 2.432666 3.644793 2.928292 2.418881 4.502329 5.854941 3.767490 1.494697 0.000000 6.481682 2.902224 2.372131 2.448988 3.691378 5.508365 6.905336 4.970912 2.485201 1.360979 0.000000 1.823941 5.134342 9.788185 8.963583 3.820383 2.290161 1.324748 2.454515 4.945753 6.220804 7.416054 0.000000 7.579492 4.383675 1.399384 1.256079 4.884136 6.904563 8.284481 6.237488 3.854724 2.470339 1.482724 8.691116 0.000000 2.834723 3.238231 6.074187 4.812774 1.022246 3.305236 4.331257 2.061108 2.089954 2.477992 3.838520 4.246498 4.787605 0.000000 5.045462 3.397291 4.022067 2.608754 2.607695 4.973272 6.228117 3.991314 2.259493 1.099190 2.120553 6.368879 2.660867 2.210880 0.000000 6.897279 2.621141 2.526068 3.387017 4.100393 5.494132 6.899132 5.217780 2.712233 2.140045 1.094762 7.588860 2.224773 4.482761 3.103100 0.000000 2.560798 6.207991 10.871650 9.996920 4.880058 3.323910 2.130091 3.531599 6.033086 7.290894 8.499699 1.089028 9.760678 5.230548 7.392780 8.677211 0.000000 9.548541 6.045644 0.995998 2.413049 6.833730 8.748931 10.146391 8.168215 5.720999 4.414872 3.241083 10.622209 1.970523 6.757114 4.607024 3.513058 11.698617 0.000000 C6H5N3O3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.14749999999992 AuxInfo=1/0/N:10,11,12,9,13,8,7,5,6,2,3,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,9.2,10.1,12.1/rA:18SO1OO1NN2N2C3C3C3C3C3C3HHHHH/rB:;;;;;s6;s1s5s6;s2s5;s9;s10;s1s7;s3s4s11;s5;s10;s11;s12;s3;/rC:;;;;;;;;;;;;;;;;;; 2.3916817 0.2364698 0.2151932 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= 4278 NPrTT= 22023 LenC2= 3651 LenP2D= 12283. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 2.44D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 140 141 141 141 141 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1018.41681391998 -1017.52651093779 0.890302982188 -1018.21832455797 -0.691813620175 -1018.70241911696 -0.484094558988 -1018.69424887750 0.008170239454 -1018.70597002027 -0.011721142766 -1018.74499652846 -0.039026508192 -1018.74560374321 -0.000607214752 -1018.74563820981 -0.000034466596 -1018.74566266182 -0.000024452009 -1018.74566454342 -0.000001881607 -1018.74572602286 -0.000061479435 -1018.74572555497 0.000000467891 -1018.74572605905 -0.000000504080 -1018.74572611351 -0.000000054462 -1018.74572612893 -0.000000015422 -1018.74572613013 -0.000000001195 -1018.74572613023 -0.000000000098 -1018.74572613023 -0.000000000003 -1018.74572613 19 1.015072207353e+03 -3.969572162517e+03 1.150101521775e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532361. IVT= 86610 IEndB= 86610 NGot= 4160749568 MDV= 4099871108 LenX= 4099871108 LenY= 4099848763 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= 11026 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 4160749236 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62451413. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 8.68D-15 1.75D-09 XBig12= 5.94D+02 1.62D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 8.68D-15 1.75D-09 XBig12= 2.23D+02 2.67D+00. 54 vectors produced by pass 2 Test12= 8.68D-15 1.75D-09 XBig12= 1.13D+00 1.88D-01. 54 vectors produced by pass 3 Test12= 8.68D-15 1.75D-09 XBig12= 2.10D-03 7.53D-03. 51 vectors produced by pass 4 Test12= 8.68D-15 1.75D-09 XBig12= 2.02D-06 1.42D-04. 17 vectors produced by pass 5 Test12= 8.68D-15 1.75D-09 XBig12= 1.17D-10 1.21D-06. 2 vectors produced by pass 6 Test12= 8.68D-15 1.75D-09 XBig12= 2.34D-14 2.76D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 286 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 228.946 8.679 113.102 -0.005 0.005 43.358 387.465 30.281 322.194 -0.012 0.032 63.312 (Enter /mnt/data/applications/G09/g09/l716.exe) PT382.300S 2017-05-24T18:38:24.000+02:00 -88.15482 -18.83198 -18.78745 -18.77407 -14.09277 -14.06186 -14.05466 -10.06178 -10.04647 -10.03422 -9.98705 -9.96318 -9.95886 -7.75597 -5.77715 -5.77398 -5.76758 -1.03648 -0.99323 -0.97407 -0.95649 -0.90673 -0.78327 -0.76867 -0.75448 -0.67493 -0.61911 -0.60052 -0.54428 -0.53726 -0.50621 -0.49863 -0.44636 -0.43707 -0.43476 -0.41869 -0.41698 -0.40389 -0.39911 -0.39216 -0.37456 -0.35483 -0.32631 -0.29823 -0.28412 -0.27950 -0.27933 -0.25745 -0.24869 -0.24270 -0.22848 -0.14560 -0.08958 -0.06610 -0.04937 -0.01733 0.00329 0.01939 0.02394 0.02773 0.08824 0.10631 0.10909 0.13291 0.14757 0.15818 0.17014 0.17623 0.20076 0.21932 0.22975 0.24964 0.25866 0.27357 0.27495 0.28892 0.29266 0.30705 0.30860 0.31613 0.33099 0.33907 0.36570 0.37943 0.38183 0.39116 0.41429 0.43713 0.43970 0.46072 0.47977 0.48568 0.48977 0.51650 0.53351 0.54413 0.54419 0.55924 0.56708 0.58116 0.58785 0.59916 0.61564 0.62488 0.71376 0.72145 0.73262 0.74923 0.75176 0.75664 0.75758 0.79741 0.80175 0.82270 0.83380 0.87551 0.90011 0.90616 0.97736 1.00460 1.04670 1.05642 1.10048 1.23070 1.25999 1.30411 1.35004 1.43565 1.54109 1.65261 1.69404 5.04861 5.06701 5.13540 7.35235 22.26314 22.37944 22.40977 22.42018 22.51458 22.67150 31.38515 31.43340 31.47976 41.43208 41.50889 41.52149 191.60324 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S O O O N N N C C C C C C H H H H H 0.222184 -0.169255 -0.412003 -0.240743 -0.375511 -0.008730 0.001499 -0.101878 0.258527 -0.294057 -0.201865 -0.400599 0.175624 0.334108 0.247438 0.293836 0.284564 0.386861 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S O O O N N N C C C C C C 0.222184 -0.169255 -0.025143 -0.240743 -0.041403 -0.008730 0.001499 -0.101878 0.258527 -0.046619 0.091971 -0.116035 0.175624 0.00000 -3.25497384e-01 1.91559005e+00 6.34060865e-05 2.28946154e+02 8.67931811e+00 1.13102232e+02 -5.40948496e-03 4.54692923e-03 4.33584131e+01 -0.0010 0.0008 0.0018 3.9785 6.2982 15.1866 20.3572 38.4463 64.1362 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 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|A|A|A|A|A|A 19.1571 38.1078 64.1347 68.7679 152.0140 152.2009 177.4714 221.1797 279.2524 288.0000 294.5690 471.4366 534.1541 548.1253 568.7110 574.1130 581.5778 589.5780 601.9971 653.9090 682.4307 731.3531 759.2243 797.0863 821.7647 888.2253 911.6387 935.9713 984.5256 998.4350 1055.7216 1095.8823 1135.8356 1185.4749 1218.2747 1305.6433 1328.9232 1369.3453 1471.7798 1495.3988 1626.0246 1629.0912 1664.0535 3110.3836 3169.8787 3238.8018 3518.1345 3544.5044 11.9047 7.5685 8.8141 7.4078 9.3501 4.6697 2.8916 10.9646 10.2560 4.2347 10.6612 5.1578 6.5620 12.7484 2.5344 8.1327 2.1572 6.5971 1.5473 1.9515 7.0990 8.7347 1.2295 7.2973 6.8418 8.9656 2.1770 4.0270 5.4217 1.0907 2.5366 3.6403 2.6630 1.2424 1.3969 1.5328 2.4582 8.7294 1.9542 4.9250 6.9263 8.3277 6.1744 1.0924 1.0930 1.0964 1.0642 1.0774 0.0026 0.0065 0.0214 0.0206 0.1273 0.0637 0.0537 0.3160 0.4712 0.2069 0.5450 0.6754 1.1031 2.2567 0.4830 1.5794 0.4299 1.3511 0.3304 0.4917 1.9479 2.7527 0.4175 2.7316 2.7222 4.1675 1.0660 2.0785 3.0963 0.6406 1.6657 2.5758 2.0242 1.0287 1.2215 1.5395 2.5578 9.6441 2.4940 6.4889 10.7897 13.0216 10.0736 6.2266 6.4705 6.7765 7.7605 7.9749 0.2337 0.8522 2.4353 6.5329 1.4655 0.7029 2.9102 0.8395 0.6950 7.4850 3.0407 65.5534 0.1689 40.5743 64.5976 30.0024 9.3350 6.6845 109.0302 63.7675 12.1970 46.7893 36.4132 3.5028 11.4906 10.6862 4.7790 13.2750 35.6474 63.8964 339.4948 75.1349 120.7466 0.5584 71.1150 86.7852 225.2342 19.3334 567.0332 91.8024 221.1571 83.9226 24.3920 2.5908 1.8364 3.9365 64.4961 31.2272 16 8 8 8 7 7 7 6 6 6 6 6 6 1 1 1 1 1 0.00 0.00 0.28 0.00 0.00 0.40 0.00 0.00 0.15 0.00 0.00 -0.33 0.00 0.00 -0.14 0.00 0.00 -0.41 0.00 0.00 -0.31 0.00 0.00 -0.14 0.00 0.00 0.10 0.00 0.00 -0.05 0.00 0.00 0.11 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 -0.29 0.00 0.00 -0.30 0.00 0.00 0.35 0.00 0.00 0.09 0.00 0.00 0.04 0.00 0.00 -0.06 0.00 0.00 0.26 0.00 0.00 -0.40 0.00 0.00 0.09 0.00 0.00 0.21 0.00 0.00 -0.01 0.00 0.00 -0.18 0.00 0.00 0.07 0.00 0.00 0.24 0.00 0.00 0.21 0.00 0.00 0.01 0.00 0.00 -0.23 0.00 0.00 -0.08 0.00 0.00 0.24 0.00 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