Gaussian 09 GINC-KIMIK2032 CBGUSER 000016420 EM64L-G09RevD.01 21-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 214.1801999999999 0 1 AuxInfo=1/0/N:9,10,12,13,14,7,11,8,15,6,4,5,2,3,1/E:(1,2)(3,4)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,13.1,14.1/rA:22SO1O1N2NNC3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s2s3;;;s4s7;s7;s7;s5;s9s11;s10s11;s1s8;s1s4s6;s9;s10;s12;s13;s14;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12001.inp" -scrdir="/scratch/" chk=000016420.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 000016420 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 1 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 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 R19 R20 R21 R22 R23 1 1 2 3 4 4 5 6 6 6 7 7 7 8 9 9 10 10 11 11 12 13 14 14 15 5 5 8 15 11 15 21 22 8 9 10 14 12 16 13 17 12 13 18 19 20 1.7151 1.716 1.2548 1.2547 1.3805 1.3146 1.4199 1.3597 1.0147 1.0147 1.436 1.3947 1.3949 1.3783 1.3949 1.0869 1.395 1.0873 1.395 1.395 1.087 1.087 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|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 A27 A28 A29 A30 A31 A32 A33 A34 A35 14 8 2 2 3 15 15 21 8 8 9 4 4 7 7 7 12 7 7 13 5 5 12 9 9 11 10 10 11 1 1 8 1 1 4 1 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 3 11 11 21 22 22 9 10 10 7 14 14 12 16 16 13 17 17 12 13 13 11 18 18 11 19 19 8 20 20 4 6 6 89.1867 108.8054 122.0319 118.9838 118.9842 121.7778 121.788 116.4342 119.9958 119.9935 120.0107 121.5092 116.0157 122.475 119.9968 122.1587 117.8351 119.9972 121.3423 118.6597 119.9997 120.0044 119.9959 120.0053 117.9949 121.9994 119.9941 117.9886 122.0173 109.5427 120.2725 130.1793 116.4494 119.2675 124.2831 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 15 15 14 14 15 15 8 8 2 2 3 3 21 21 22 22 9 9 10 10 8 8 10 10 8 8 9 9 4 4 7 7 7 7 16 16 7 7 17 17 5 5 13 13 5 5 12 12 1 1 1 1 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 14 14 15 15 8 8 15 15 11 11 11 11 15 15 15 15 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 8 20 4 6 7 14 1 6 12 13 12 13 1 4 1 4 4 14 4 14 12 16 12 16 13 17 13 17 1 20 1 20 11 18 11 18 11 19 11 19 9 18 9 18 10 19 10 19 -0.0013 -179.2316 0.0028 179.9941 179.9967 0.0021 -0.0033 -179.9941 -0.0059 179.9975 179.9754 -0.0212 -179.9911 -0.0005 0.0065 179.997 150.0072 -29.9986 -29.9825 150.0117 -179.9831 -1.1198 0.0066 178.8699 179.9868 -0.3177 -0.0029 179.6926 -0.0002 179.1298 -179.9947 -0.8647 -0.0082 179.7583 -178.9199 0.8465 0.0008 179.9282 -179.7029 0.2246 -179.9906 0.2526 0.006 -179.7508 179.9943 0.0698 -0.0023 -179.9268 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 116 132 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 22 22 22 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= 5886 NPrTT= 30225 LenC2= 5160 LenP2D= 17440. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 5.45D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00222 0.01420 0.01914 0.01935 0.01993 0.02031 0.02115 0.02129 0.02155 0.02156 0.02156 0.02157 0.02161 0.02166 0.02203 0.02227 0.02309 0.04039 0.09693 0.11365 0.13351 0.15999 0.16000 0.16006 0.16025 0.16156 0.17696 0.21997 0.22167 0.23470 0.24512 0.24881 0.25000 0.25006 0.25089 0.25314 0.26439 0.26786 0.32362 0.35145 0.35161 0.35174 0.35326 0.35968 0.40961 0.42037 0.42269 0.42621 0.45187 0.45212 0.46465 0.46497 0.46584 0.46755 0.48307 0.49545 0.53881 0.60626 0.81502 0.84735 RFO step: Lambda=-6.54480062D-07. 1 2 0.00100283 0.00000085 0.00000120 0.00000103 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 A27 A28 A29 A30 A31 A32 A33 A34 A35 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 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 3.39557 3.51767 2.44624 2.44521 2.67211 2.49321 2.79041 2.59295 1.92331 1.91856 2.78615 2.69291 2.69231 2.62880 2.65159 2.06843 2.65464 2.06578 2.67350 2.67048 2.06549 2.06556 2.05440 1.50813 1.96070 2.16054 2.06080 2.06184 2.06410 2.13050 2.08857 2.12979 2.08091 2.07248 2.07401 2.00811 2.20107 2.11097 2.09849 2.07372 2.11121 2.06221 2.10977 2.07875 2.08249 2.12194 2.07527 2.12615 2.08176 2.07450 2.12490 2.08379 1.95310 2.07404 2.25604 1.99474 2.09614 2.19231 0.00107 -3.14130 -0.00057 -3.14105 3.14146 0.00097 -0.00009 3.14032 0.00107 -3.14057 -3.14092 0.00063 3.13917 -0.00117 -0.00743 3.13541 3.14018 -0.00265 -0.00121 3.13915 -3.14117 0.00071 0.00022 -3.14109 3.14123 -0.00032 -0.00016 3.14147 -0.00140 3.14107 3.14138 0.00067 0.00000 3.14147 3.14131 -0.00041 -0.00011 -3.14153 3.14144 0.00002 3.14126 -0.00021 -0.00029 3.14143 -3.14120 0.00022 0.00034 -3.14142 0.00026 -0.00031 -0.00016 -0.00016 -0.00001 0.00000 0.00005 0.00002 -0.00001 -0.00001 0.00009 -0.00004 -0.00002 -0.00011 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 -0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00004 0.00002 0.00002 -0.00001 -0.00003 0.00004 -0.00002 0.00000 0.00003 -0.00002 0.00001 0.00001 -0.00002 -0.00003 0.00005 -0.00002 -0.00001 0.00003 -0.00001 0.00003 -0.00002 -0.00002 0.00005 -0.00002 -0.00006 -0.00010 0.00016 0.00008 0.00002 -0.00009 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00002 -0.00003 0.00002 0.00002 0.00001 0.00000 0.00003 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00003 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00060 -0.00083 0.00015 0.00016 -0.00001 0.00040 0.00014 0.00009 0.00000 -0.00002 0.00014 0.00006 -0.00002 -0.00010 -0.00007 0.00000 -0.00006 0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00020 -0.00026 0.00001 0.00000 -0.00001 -0.00062 0.00026 0.00036 0.00007 -0.00023 0.00015 -0.00021 0.00035 -0.00014 -0.00005 -0.00018 0.00022 -0.00006 -0.00006 0.00012 -0.00013 -0.00017 0.00030 -0.00019 0.00032 -0.00013 -0.00017 0.00034 -0.00018 -0.00044 0.00030 0.00013 0.00015 0.00055 -0.00070 -0.00053 -0.00014 0.00063 0.00028 -0.00007 0.00012 -0.00055 -0.00018 -0.00030 -0.00032 -0.00015 -0.00017 0.00089 0.00050 0.00093 0.00054 0.00038 0.00016 0.00054 0.00032 0.00003 -0.00014 -0.00013 -0.00030 0.00005 0.00012 0.00020 0.00027 0.00037 -0.00008 0.00058 0.00014 0.00005 -0.00011 0.00022 0.00006 -0.00019 -0.00001 -0.00026 -0.00008 -0.00006 0.00009 -0.00004 0.00012 0.00013 -0.00004 0.00011 -0.00007 0.00051 -0.00125 -0.00020 -0.00020 -0.00010 0.00010 0.00008 0.00004 -0.00001 0.00000 0.00023 -0.00013 0.00000 -0.00009 0.00004 0.00000 0.00009 -0.00007 0.00001 -0.00004 -0.00002 -0.00002 -0.00003 -0.00007 -0.00011 -0.00013 0.00004 0.00008 -0.00007 0.00007 0.00000 -0.00016 0.00014 0.00003 0.00013 -0.00015 0.00001 -0.00003 0.00007 -0.00005 -0.00001 -0.00015 0.00016 -0.00001 0.00006 -0.00006 0.00006 0.00001 -0.00007 0.00001 0.00006 -0.00007 -0.00007 -0.00067 0.00074 0.00039 0.00000 -0.00039 -0.00014 -0.00002 -0.00043 -0.00023 -0.00003 -0.00100 0.00087 0.00066 -0.00038 -0.00038 -0.00019 -0.00020 0.00038 0.00060 0.00122 0.00144 0.00036 0.00145 0.00013 0.00122 -0.00031 -0.00025 -0.00008 -0.00002 0.00021 0.00007 -0.00002 -0.00016 0.00066 0.00052 -0.00039 -0.00053 -0.00006 0.00020 -0.00011 0.00015 0.00024 -0.00012 0.00039 0.00003 0.00029 0.00004 0.00029 0.00004 -0.00038 -0.00003 -0.00038 -0.00003 0.00111 -0.00208 -0.00005 -0.00004 -0.00011 0.00050 0.00021 0.00013 -0.00001 -0.00003 0.00037 -0.00006 -0.00003 -0.00019 -0.00003 0.00001 0.00003 -0.00004 0.00000 -0.00004 -0.00003 -0.00002 -0.00004 0.00013 -0.00037 -0.00012 0.00004 0.00007 -0.00070 0.00034 0.00036 -0.00009 -0.00009 0.00018 -0.00008 0.00020 -0.00013 -0.00008 -0.00010 0.00018 -0.00007 -0.00021 0.00027 -0.00013 -0.00011 0.00024 -0.00012 0.00032 -0.00020 -0.00016 0.00040 -0.00025 -0.00051 -0.00036 0.00087 0.00054 0.00055 -0.00109 -0.00067 -0.00016 0.00020 0.00005 -0.00010 -0.00087 0.00032 0.00048 -0.00067 -0.00070 -0.00034 -0.00037 0.00126 0.00109 0.00216 0.00199 0.00075 0.00161 0.00068 0.00154 -0.00028 -0.00039 -0.00021 -0.00032 0.00025 0.00018 0.00018 0.00011 0.00102 0.00045 0.00019 -0.00039 -0.00001 0.00009 0.00010 0.00020 0.00005 -0.00013 0.00012 -0.00006 0.00023 0.00013 0.00025 0.00016 -0.00025 -0.00007 -0.00028 -0.00010 3.39668 3.51559 2.44619 2.44517 2.67200 2.49371 2.79062 2.59308 1.92330 1.91853 2.78652 2.69285 2.69228 2.62861 2.65156 2.06843 2.65467 2.06574 2.67350 2.67044 2.06546 2.06555 2.05436 1.50826 1.96033 2.16042 2.06085 2.06192 2.06340 2.13084 2.08893 2.12970 2.08082 2.07266 2.07393 2.00831 2.20094 2.11090 2.09839 2.07390 2.11114 2.06200 2.11005 2.07862 2.08238 2.12218 2.07515 2.12647 2.08156 2.07434 2.12530 2.08354 1.95260 2.07367 2.25691 1.99528 2.09669 2.19122 0.00040 -3.14146 -0.00037 -3.14100 3.14135 0.00009 0.00023 3.14080 0.00040 -3.14126 -3.14126 0.00026 3.14044 -0.00008 -0.00528 3.13739 3.14093 -0.00104 -0.00053 3.14069 -3.14145 0.00032 0.00001 -3.14141 3.14149 -0.00014 0.00003 3.14159 -0.00038 3.14151 3.14157 0.00028 0.00000 3.14156 3.14142 -0.00021 -0.00006 3.14152 3.14156 -0.00004 3.14148 -0.00008 -0.00003 3.14159 -3.14145 0.00015 0.00007 -3.14152 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000313 0.000055 0.004765 0.001003 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.270234e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 3 4 4 5 6 6 6 7 7 7 8 9 9 10 10 11 11 12 13 14 14 15 5 5 8 15 11 15 21 22 8 9 10 14 12 16 13 17 12 13 18 19 20 1.7969 1.8615 1.2945 1.294 1.414 1.3194 1.4766 1.3721 1.0178 1.0153 1.4744 1.425 1.4247 1.3911 1.4032 1.0946 1.4048 1.0932 1.4148 1.4132 1.093 1.093 1.0871 -DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0|-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 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 A27 A28 A29 A30 A31 A32 A33 A34 A35 14 8 2 2 3 15 15 21 8 8 9 4 4 7 7 7 12 7 7 13 5 5 12 9 9 11 10 10 11 1 1 8 1 1 4 1 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 3 11 11 21 22 22 9 10 10 7 14 14 12 16 16 13 17 17 12 13 13 11 18 18 11 19 19 8 20 20 4 6 6 86.4093 112.3397 123.7898 118.0753 118.1349 118.2643 122.0688 119.6663 122.0282 119.2276 118.7442 118.8318 115.0563 126.1119 120.9499 120.2346 118.8155 120.9632 118.1557 120.8812 119.1038 119.3178 121.5784 118.9043 121.8195 119.2762 118.8601 121.7478 119.3922 111.9046 118.8336 129.2617 114.29 120.0999 125.61 -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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-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 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 15 15 14 14 15 15 8 8 2 2 3 3 21 21 22 22 9 9 10 10 8 8 10 10 8 8 9 9 4 4 7 7 7 7 16 16 7 7 17 17 5 5 13 13 5 5 12 1 1 1 1 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 14 14 15 15 8 8 15 15 11 11 11 11 15 15 15 15 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 8 20 4 6 7 14 1 6 12 13 12 13 1 4 1 4 4 14 4 14 12 16 12 16 13 17 13 17 1 20 1 20 11 18 11 18 11 19 11 19 9 18 9 18 10 19 10 0.0611 -179.9833 -0.0324 -179.9687 179.9923 0.0554 -0.005 179.9272 0.0614 -179.9412 -179.9612 0.0362 179.8613 -0.0672 -0.4258 179.6457 179.919 -0.1518 -0.0692 179.86 -179.9759 0.0406 0.0123 -179.9712 179.9794 -0.0183 -0.0091 179.9931 -0.0804 179.9699 179.988 0.0383 0.0002 179.9927 179.984 -0.0235 -0.0065 180.0034 179.9912 0.0011 179.9807 -0.0119 -0.0166 179.9908 -179.9776 0.0127 0.0197 -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|-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 0 0 0 0 0 0 214.1801999999999 AuxInfo=1/0/N:9,10,12,13,14,7,11,8,15,6,4,5,2,3,1/E:(1,2)(3,4)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,13.1,14.1/rA:22SO1O1N2NNC3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s2s3;;;s4s7;s7;s7;s5;s9s11;s10s11;s1s8;s1s4s6;s9;s10;s12;s13;s14;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.684339 0.000000 8.853382 2.195216 0.000000 2.584987 7.312940 7.000490 0.000000 8.094931 1.254787 1.254735 6.474994 0.000000 2.659792 9.671877 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172 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74101 1.22740 0.97682 1.00778 1.09453 0.78911 1.79809 1.79523 1.80581 0.20963 0.21031 0.20909 0.71209 0.67241 0.80262 0.41685 0.38020 0.78923 1.13266 0.85890 0.98424 0.92023 1.24093 1.04049 1.04220 0.37227 0.25987 0.35844 1.13266 0.85890 0.98440 0.92042 1.29097 0.98715 1.04514 0.39949 0.23002 0.35983 1.15966 0.83040 0.87962 0.72358 0.92613 1.08689 0.95177 -0.07670 0.25891 0.28505 1.15952 0.83051 0.89788 0.58143 1.02963 0.96195 0.98092 0.17282 0.05942 0.29371 1.15900 0.83144 0.81722 0.70451 0.96919 1.00153 1.20272 0.15660 0.21805 0.50207 1.17431 0.81375 0.76591 0.40254 0.92936 0.93700 0.76903 -0.11427 -0.27597 0.16830 1.17430 0.81391 0.76903 0.31178 0.93181 0.86378 0.83023 -0.19820 0.02243 0.20096 1.17433 0.81397 0.75073 0.55805 0.92875 0.93298 0.77870 0.06066 0.14558 0.22509 1.17434 0.81396 0.75233 0.55911 0.93215 0.93716 0.76597 0.07995 0.13938 0.22064 1.17427 0.81397 0.76952 0.30165 0.80002 0.96252 0.86558 -0.05934 -0.19648 0.19176 1.17435 0.81400 0.75413 0.55252 0.94428 0.93417 0.75273 0.11720 0.13140 0.21096 1.17435 0.81399 0.75479 0.55520 0.93866 0.94180 0.74935 0.09310 0.14421 0.20995 1.17424 0.81408 0.74396 0.70320 0.82398 0.96597 0.88793 0.09020 0.23358 0.30523 1.17432 0.81413 0.77836 0.40817 0.89768 0.87406 0.84485 0.07634 0.18827 0.22826 0.51880 0.23039 0.51441 0.21099 0.51124 0.20240 0.51109 0.20137 0.50825 0.20096 0.48677 0.17295 0.49296 0.17935 -9.0196 0.3038 0.1386 9.0258 -95.9975 -84.4949 -95.1510 7.9480 2.2171 0.8844 -4.1163 7.3862 -3.2699 7.9480 2.2171 0.8844 -245.7308 -23.5333 -7.5463 5.9412 -51.8161 -15.6525 43.2082 -8.8767 -2.8900 -6.5243 -5348.5826 -612.9643 -148.8318 412.5526 133.7292 132.8930 1.0850 23.9490 -7.8344 -1007.8910 -969.7699 -140.9347 55.9805 19.7703 28.5317 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.1801999999999 AuxInfo=1/0/N:9,10,12,13,14,7,11,8,15,6,4,5,2,3,1/E:(1,2)(3,4)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,13.1,14.1/rA:22SO1O1N2NNC3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s2s3;;;s4s7;s7;s7;s5;s9s11;s10s11;s1s8;s1s4s6;s9;s10;s12;s13;s14;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.972547 0.000000 9.124529 2.283228 0.000000 2.688176 7.439200 7.036153 0.000000 8.368354 1.294494 1.293951 6.550878 0.000000 2.812423 9.829787 9.305950 2.394077 8.910957 0.000000 4.093485 5.035468 5.039101 2.486754 4.296522 4.867108 0.000000 2.651205 6.485871 6.477324 1.414019 5.770578 3.595286 1.474368 0.000000 4.820585 4.178081 4.804583 3.803538 3.774371 6.119069 1.425028 2.536328 0.000000 5.108804 4.803943 4.184231 2.851926 3.776135 5.155723 1.424709 2.500973 2.452182 0.000000 6.896336 2.378092 2.378375 5.110868 1.476619 7.488843 2.819905 4.293979 2.426813 2.426267 0.000000 6.214850 2.775567 3.653919 4.947438 2.492817 7.325757 2.460947 3.820384 1.403163 2.832170 1.414755 0.000000 6.444010 3.654262 2.780232 4.256313 2.494180 6.538735 2.462229 3.798427 2.833098 1.404775 1.413157 2.468287 0.000000 1.796860 7.224747 7.558761 2.366585 6.702651 3.849977 2.554697 1.391100 3.051142 3.813505 5.250672 4.453269 5.011390 0.000000 1.861473 8.659385 8.348694 1.319350 7.824975 1.372132 3.634323 2.271198 4.807517 4.165650 6.368436 6.066998 5.570401 2.504960 0.000000 4.535602 4.822890 5.767138 4.176007 4.646444 6.310765 2.190801 2.774832 1.094564 3.449625 3.415421 2.155799 3.927621 2.750162 4.945675 0.000000 5.026499 5.782871 4.858908 2.444595 4.668762 4.493887 2.166705 2.679961 3.434155 1.093162 3.427220 3.925056 2.178248 4.071058 3.731632 4.343253 0.000000 6.934691 2.427778 3.973738 5.936133 2.688651 8.286782 3.461640 4.719383 2.186499 3.924793 2.169927 1.093010 3.447635 5.139994 6.989395 2.507200 5.017820 0.000000 7.290821 3.978697 2.437142 4.904485 2.693571 7.034727 3.462294 4.686695 3.925804 2.187245 2.169781 3.448756 1.093050 5.972851 6.219560 5.020223 2.541007 4.333103 0.000000 2.508934 7.044041 7.706245 3.417201 6.713361 4.894042 2.968679 2.243039 2.939294 4.366141 5.334274 4.294983 5.380797 1.087142 3.571730 2.266033 4.832651 4.772644 6.419110 0.000000 3.749047 9.863864 9.106573 2.628212 8.851390 1.017772 5.075899 4.001311 6.427933 5.079175 7.489829 7.518768 6.397629 4.541153 2.059421 6.775459 4.248445 8.537526 6.743401 5.619640 0.000000 2.941965 10.731996 10.288791 3.303850 9.853250 1.015258 5.722387 4.362929 6.898095 6.121205 8.414323 8.162219 7.514336 4.346790 2.095890 6.971745 5.498203 9.082304 8.038999 5.310433 1.757688 0.000000 1.8659319 0.2104259 0.1891006 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= 166 166 166 166 166 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 5886 NPrTT= 30225 LenC2= 5126 LenP2D= 17255. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 5.13D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 165 165 165 165 165 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1058.50775524225 -1058.63091290522 -0.123157662971 -1058.78515960807 -0.154246702850 -1055.74192430211 3.043235305959 -1058.50185486311 -2.759930561005 -1058.87227845964 -0.370423596527 -1058.88339006966 -0.011111610017 -1058.90709694554 -0.023706875885 -1058.91063933353 -0.003542387983 -1058.91088772699 -0.000248393461 -1058.91090012170 -0.000012394709 -1058.91090219670 -0.000002075006 -1058.91088109927 0.000021097429 -1058.91088126516 -0.000000165885 -1058.91088116491 0.000000100243 -1058.91088136769 -0.000000202776 -1058.91088144085 -0.000000073156 -1058.91088144284 -0.000000001990 -1058.91088144290 -0.000000000063 -1058.91088144293 -0.000000000032 -1058.91088144290 0.000000000029 -1058.91088144 21 1.056213131860e+03 -4.487808621821e+03 1.373463819765e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383063. IVT= 109410 IEndB= 109410 NGot= 939524096 MDV= 828729806 LenX= 828729806 LenY= 828699781 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.54859820e+00 1.19523045e-01 5.45423620e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 8 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.050749382 0.048597569 0.014880262 0.023064338 0.046943175 -0.011637822 0.017003428 -0.049317247 0.010970547 0.008327217 -0.015904096 -0.001384432 -0.000930389 -0.000172474 -0.000307783 -0.020244881 -0.012503201 -0.003934399 -0.006358317 -0.002097186 -0.000368885 0.006249289 0.010093948 0.001770645 0.014973651 0.010278931 -0.001570801 0.009872967 -0.013234184 0.001035228 -0.020891745 0.001089344 0.000525792 -0.002247428 0.019184532 -0.003402739 -0.004499262 -0.017933859 0.004407745 0.023391780 0.014479324 0.002054577 -0.009332828 -0.042237125 -0.012490397 -0.005016057 0.002340626 -0.001514342 -0.005668531 -0.000989943 -0.000478793 0.007486147 0.000082161 -0.000514740 0.007348353 -0.001152209 0.000185202 0.002636022 0.001189722 0.001593726 0.006773629 -0.000776048 -0.000300391 -0.001188001 0.002038239 0.000481801 0.050749382 0.015948091 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1058.93629039907 -1058.93643092926 -0.000140530188 -1058.93642893220 0.000001997065 -1058.93643203309 -0.000003100893 -1058.93653762106 -0.000105587968 -1058.93653755472 0.000000066341 -1058.93653775998 -0.000000205268 -1058.93653785368 -0.000000093699 -1058.93653793629 -0.000000082605 -1058.93653795554 -0.000000019254 -1058.93653795559 -0.000000000047 -1058.93653795565 -0.000000000056 -1058.93653795562 0.000000000027 -1058.93653796 13 1.054920648917e+03 -4.439051086132e+03 1.349967973377e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383063. IVT= 109410 IEndB= 109410 NGot= 939524096 MDV= 828729806 LenX= 828729806 LenY= 828699781 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 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 V V V V V V V V V V V V V V V V V V -88.139464 -18.790482 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0.11542 0.21821 1.17438 0.81401 0.75367 0.57393 0.92908 0.94741 0.73755 0.08696 0.13325 0.21886 1.17435 0.81410 0.73910 0.73472 0.79914 0.96596 0.84970 0.08948 0.21473 0.31046 1.17451 0.81417 0.77104 0.45736 0.88005 0.83208 0.81259 0.07888 0.16037 0.22954 0.51656 0.25722 0.51004 0.20595 0.50692 0.20860 0.50697 0.20836 0.50694 0.22423 0.48514 0.17484 0.48994 0.17551 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 S O O N N N C C C C C C C C C H H H H H H H 0.249687 -0.217942 -0.216105 -0.061740 0.022982 -0.560669 0.383190 0.328523 -0.332569 -0.352023 0.382536 -0.377247 -0.369100 -0.691731 -0.210565 0.226227 0.284008 0.284475 0.284664 0.268824 0.340021 0.334553 0.00000 -3.55405799e+00 -6.64496018e-04 -3.43001890e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -9.0335 -0.0017 -0.0872 9.0339 -96.6659 -82.7101 -97.2394 11.4208 0.0149 0.0937 -4.4607 9.4950 -5.0343 11.4208 0.0149 0.0937 -240.9048 -27.6475 3.4160 -0.0076 -60.7250 -2.5982 49.6420 -10.7229 0.5161 -0.5309 -5613.9467 -686.0647 -104.1034 526.6623 -27.0321 191.6467 2.5235 -31.9645 1.9300 -1041.3963 -1022.7266 -164.8136 4.9873 -9.1981 37.1766 0 -1058.936538 5.603E-9 1.111E-4 -3.3164492,7.0593163,-3.742867,8.4910852,0.0110797,0.0696561 C01 [X(C9H7N3O2S1)] -3.554058 -0.0006645 -0.0343002 @ -0.000214556 -0.000339104 0.000040238 -0.000080114 -0.000132832 -0.000022711 -0.000044867 0.000151544 -0.000014582 -0.000004023 -0.000061588 -0.000038615 0.000171465 -0.000018476 0.000064891 -0.000038808 -0.000049083 0.000038133 0.000161724 -0.000016930 -0.000016253 -0.000218305 0.000070002 0.000103883 -0.000036700 -0.000016594 0.000029403 -0.000020266 -0.000024324 -0.000007338 -0.000104213 -0.000014802 -0.000010856 -0.000011876 0.000037754 -0.000003043 0.000026321 -0.000003688 -0.000012708 0.000500998 -0.000060778 -0.000083913 -0.000030384 0.000405784 -0.000024946 0.000005984 -0.000005675 -0.000026597 -0.000016748 0.000039079 -0.000003145 0.000010796 -0.000023974 0.000000781 0.000026064 0.000022460 -0.000000693 -0.000121802 0.000030521 0.000013477 0.000029687 0.000011626 0.000009196 0.000009623 -0.000000921 -0.000034602 214.1801999999999 AuxInfo=1/0/N:9,10,12,13,14,7,11,8,15,6,4,5,2,3,1/E:(1,2)(3,4)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,13.1,14.1/rA:22SO1O1N2NNC3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s2s3;;;s4s7;s7;s7;s5;s9s11;s10s11;s1s8;s1s4s6;s9;s10;s12;s13;s14;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000016420 EM64L-G09RevD.01 21-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H7N3O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 214.1801999999999 0 1 AuxInfo=1/0/N:9,10,12,13,14,7,11,8,15,6,4,5,2,3,1/E:(1,2)(3,4)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,13.1,14.1/rA:22SO1O1N2NNC3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s2s3;;;s4s7;s7;s7;s5;s9s11;s10s11;s1s8;s1s4s6;s9;s10;s12;s13;s14;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12612.inp" -scrdir="/scratch/" chk=000016420-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 000016420 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 1 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 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| 0.000492 0.000109 0.009303 0.002411 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.701832e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 975.2258999087 172 400 172 57 57 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 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.1801999999999 AuxInfo=1/0/N:9,10,12,13,14,7,11,8,15,6,4,5,2,3,1/E:(1,2)(3,4)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,13.1,14.1/rA:22SO1O1N2NNC3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s2s3;;;s4s7;s7;s7;s5;s9s11;s10s11;s1s8;s1s4s6;s9;s10;s12;s13;s14;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.972547 0.000000 9.124529 2.283229 0.000000 2.688176 7.439200 7.036153 0.000000 8.368354 1.294494 1.293952 6.550878 0.000000 2.812423 9.829787 9.305950 2.394077 8.910957 0.000000 4.093485 5.035468 5.039102 2.486754 4.296522 4.867108 0.000000 2.651205 6.485871 6.477325 1.414020 5.770578 3.595287 1.474368 0.000000 4.820585 4.178081 4.804583 3.803538 3.774371 6.119069 1.425028 2.536327 0.000000 5.108804 4.803942 4.184231 2.851926 3.776135 5.155724 1.424709 2.500973 2.452181 0.000000 6.896336 2.378092 2.378375 5.110869 1.476619 7.488844 2.819905 4.293979 2.426813 2.426267 0.000000 6.214850 2.775567 3.653919 4.947439 2.492817 7.325758 2.460947 3.820384 1.403164 2.832170 1.414754 0.000000 6.444011 3.654262 2.780231 4.256314 2.494179 6.538735 2.462229 3.798427 2.833098 1.404775 1.413157 2.468286 0.000000 1.796860 7.224746 7.558760 2.366585 6.702651 3.849978 2.554697 1.391099 3.051142 3.813504 5.250672 4.453268 5.011389 0.000000 1.861473 8.659385 8.348694 1.319350 7.824975 1.372132 3.634323 2.271199 4.807517 4.165651 6.368437 6.066999 5.570402 2.504960 0.000000 4.535603 4.822890 5.767138 4.176008 4.646444 6.310766 2.190802 2.774833 1.094564 3.449625 3.415421 2.155800 3.927621 2.750162 4.945676 0.000000 5.026499 5.782871 4.858908 2.444596 4.668761 4.493888 2.166705 2.679961 3.434154 1.093162 3.427220 3.925056 2.178248 4.071057 3.731632 4.343253 0.000000 6.934691 2.427778 3.973738 5.936133 2.688651 8.286783 3.461640 4.719382 2.186499 3.924792 2.169927 1.093009 3.447634 5.139994 6.989395 2.507200 5.017820 0.000000 7.290821 3.978697 2.437143 4.904485 2.693571 7.034727 3.462294 4.686695 3.925803 2.187244 2.169782 3.448756 1.093049 5.972850 6.219560 5.020222 2.541006 4.333103 0.000000 2.508934 7.044041 7.706245 3.417201 6.713361 4.894043 2.968679 2.243039 2.939294 4.366140 5.334274 4.294983 5.380797 1.087142 3.571730 2.266033 4.832650 4.772644 6.419109 0.000000 3.749047 9.863864 9.106573 2.628212 8.851389 1.017772 5.075899 4.001312 6.427933 5.079175 7.489830 7.518769 6.397630 4.541153 2.059421 6.775460 4.248445 8.537526 6.743400 5.619641 0.000000 2.941965 10.731996 10.288790 3.303849 9.853250 1.015257 5.722386 4.362928 6.898095 6.121205 8.414323 8.162219 7.514336 4.346790 2.095890 6.971745 5.498203 9.082303 8.038998 5.310433 1.757688 0.000000 C9H7N3O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.1801999999999 AuxInfo=1/0/N:9,10,12,13,14,7,11,8,15,6,4,5,2,3,1/E:(1,2)(3,4)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,13.1,14.1/rA:22SO1O1N2NNC3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s2s3;;;s4s7;s7;s7;s5;s9s11;s10s11;s1s8;s1s4s6;s9;s10;s12;s13;s14;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.8659316 0.2104259 0.1891006 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= 5886 NPrTT= 30225 LenC2= 5126 LenP2D= 17255. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 5.13D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 164 164 165 165 165 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1058.52762541069 -1058.63121259180 -0.103587181117 -1058.74748420467 -0.116271612862 -1057.34927127181 1.398212932857 -1058.79251941223 -1.443248140419 -1058.91456078042 -0.122041368195 -1058.91122999738 0.003330783038 -1058.90767594113 0.003554056251 -1058.93611506528 -0.028439124144 -1058.93639909150 -0.000284026227 -1058.93643133458 -0.000032243078 -1058.93643430217 -0.000002967584 -1058.93653917977 -0.000104877599 -1058.93653806798 0.000001111788 -1058.93653935442 -0.000001286441 -1058.93653927957 0.000000074847 -1058.93653950240 -0.000000222828 -1058.93653951118 -0.000000008780 -1058.93653951133 -0.000000000151 -1058.93653951142 -0.000000000091 -1058.93653951142 0.000000000000 -1058.93653951 21 1.054920585322e+03 -4.439050894906e+03 1.349967870164e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383343. IVT= 109690 IEndB= 109690 NGot= 939524096 MDV= 828729526 LenX= 828729526 LenY= 828699501 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= 14878 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113280422. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 9.50D-15 1.45D-09 XBig12= 1.47D+03 3.12D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 9.50D-15 1.45D-09 XBig12= 5.94D+02 6.24D+00. 66 vectors produced by pass 2 Test12= 9.50D-15 1.45D-09 XBig12= 1.55D+00 1.63D-01. 66 vectors produced by pass 3 Test12= 9.50D-15 1.45D-09 XBig12= 2.46D-03 6.78D-03. 62 vectors produced by pass 4 Test12= 9.50D-15 1.45D-09 XBig12= 8.54D-07 9.70D-05. 19 vectors produced by pass 5 Test12= 9.50D-15 1.45D-09 XBig12= 1.10D-10 2.00D-06. 2 vectors produced by pass 6 Test12= 9.50D-15 1.45D-09 XBig12= 2.62D-14 2.33D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 347 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 307.452 -5.752 151.736 0.008 -0.004 53.065 654.461 -54.683 418.662 0.060 -0.010 77.620 (Enter /mnt/data/applications/G09/g09/l716.exe) PT939.200S 2017-04-21T11:19:53.000+02:00 -88.13947 -18.79049 -18.79041 -14.20143 -14.05232 -14.01483 -10.02335 -9.96997 -9.96664 -9.94889 -9.94867 -9.93490 -9.93333 -9.93282 -9.92536 -7.74078 -5.76274 -5.75854 -5.75181 -1.09852 -0.94300 -0.92312 -0.85773 -0.81375 -0.75077 -0.74968 -0.70329 -0.69024 -0.63174 -0.58927 -0.56169 -0.56001 -0.53394 -0.50760 -0.48860 -0.47550 -0.45910 -0.45537 -0.43936 -0.41726 -0.41105 -0.40128 -0.39826 -0.38801 -0.37391 -0.35506 -0.34147 -0.32458 -0.31147 -0.27637 -0.26093 -0.25153 -0.25007 -0.24698 -0.24475 -0.22912 -0.20079 -0.13234 -0.07623 -0.05895 -0.04353 -0.03642 0.00860 0.02056 0.04815 0.06687 0.09306 0.09920 0.09923 0.10931 0.14112 0.14555 0.14691 0.15752 0.16897 0.18981 0.19699 0.20695 0.21250 0.23046 0.24394 0.26061 0.26574 0.27088 0.28060 0.29017 0.30648 0.31077 0.31597 0.31655 0.32205 0.33507 0.33638 0.35584 0.36945 0.37909 0.37941 0.39109 0.40444 0.40852 0.40917 0.41366 0.43241 0.43325 0.45119 0.47812 0.47930 0.49021 0.50405 0.51753 0.54261 0.54342 0.55808 0.56457 0.57107 0.59142 0.61097 0.61586 0.63361 0.64446 0.64761 0.68084 0.68433 0.70982 0.71989 0.74299 0.74834 0.75183 0.81276 0.82779 0.87424 0.88450 0.89496 0.90939 0.91750 0.91979 0.95687 0.96259 1.03428 1.04628 1.07078 1.10722 1.16148 1.16813 1.24124 1.27846 1.32023 1.36757 1.39051 1.43655 1.46605 1.54808 1.74987 5.06607 5.09041 5.17855 7.38376 22.25012 22.42566 22.46926 22.55360 22.57068 22.61139 22.69480 22.70960 22.75836 31.35251 31.42654 31.52849 41.45764 41.56278 191.63655 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 S O O N N N C C C C C C C C C H H H H H H H 0.249695 -0.217932 -0.216094 -0.061757 0.022964 -0.560673 0.383130 0.328573 -0.332537 -0.352068 0.382511 -0.377274 -0.369028 -0.691718 -0.210575 0.226227 0.284034 0.284480 0.284647 0.268817 0.340022 0.334554 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S O O N N N C C C C C C C C C 0.249695 -0.217932 -0.216094 -0.061757 0.022964 0.113903 0.383130 0.328573 -0.106310 -0.068034 0.382511 -0.092793 -0.084381 -0.422901 -0.210575 0.00000 3.55158117e+00 1.36897252e-01 2.65050356e-03 3.07452167e+02 -5.75201799e+00 1.51736358e+02 7.81944913e-03 -3.79406532e-03 5.30651539e+01 -5.7491 -5.1761 0.0011 0.0015 0.0016 5.1249 31.0013 50.9610 71.4058 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 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