Gaussian 09 GINC-KIMIK2125 CBGUSER 000078374 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 130.0804 0 1 AuxInfo=1/0/N:9,8,7,10,4,6,5,3,2,1/CRV:1.3,2.3,3.3,4.2,5.3,6.3,7.3,8.1/rA:15OON1C3C3C3C3C3C3C2HHHHH/rB:;;;s1s4;s2;s4s6;s5;s6s8;s3s4;s7;s8;s9;s1;s2;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6680.inp" -scrdir="/scratch/" chk=000078374.chk nprocshared=8 mem=31GB #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 000078374 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 4 4 4 5 6 6 7 8 8 9 5 14 6 15 10 5 7 10 8 7 9 11 9 12 13 1.3637 0.9726 1.361 0.9726 1.1599 1.395 1.395 1.4309 1.395 1.3949 1.3948 1.0882 1.3948 1.0868 1.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 5 5 7 1 1 4 2 2 7 4 4 6 5 5 9 6 6 8 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 14 15 7 10 10 4 8 8 7 9 9 6 11 11 9 12 12 8 13 13 109.1377 108.938 119.9927 120.8464 119.1609 121.2309 118.7727 119.9965 120.0197 119.9721 120.0082 120.0 120.1858 119.8141 120.006 120.8292 119.1648 119.9966 120.3352 119.6681 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A21 A22 3 3 10 10 4 4 1 1 -1 -2 180.0038 estimate D2E/DX2|estimate D2E/DX2 180.0036 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 14 14 15 15 7 7 10 10 5 5 10 10 1 1 4 4 2 2 9 9 2 2 7 7 5 5 12 12 1 1 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 5 5 6 6 5 5 5 5 7 7 7 7 8 8 8 8 7 7 7 7 9 9 9 9 9 9 9 9 4 8 7 9 1 8 1 8 6 11 6 11 9 12 9 12 4 11 4 11 8 13 8 13 6 13 6 13 179.9927 0.0116 -0.039 -179.9956 -179.9809 0.0 -0.0044 179.9764 -0.0047 -179.9939 -179.9816 0.0293 179.9908 -0.0189 0.0095 179.9998 -179.9566 0.0326 0.0 179.9892 179.9661 -0.0339 0.0095 -179.9905 -0.0142 179.9858 179.9953 -0.0046 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 75 100 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= 2485 NPrTT= 13105 LenC2= 2379 LenP2D= 8909. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 4.53D-04 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01680 0.02155 0.02155 0.02156 0.02156 0.02156 0.02157 0.02157 0.02158 0.02166 0.02172 0.02207 0.07614 0.14734 0.15974 0.16000 0.16011 0.18078 0.21164 0.22995 0.24186 0.24953 0.25000 0.25587 0.35023 0.35174 0.35242 0.40260 0.41858 0.42452 0.44090 0.46068 0.46661 0.47102 0.51784 0.52511 0.52807 0.53134 1.22333 RFO step: Lambda=-2.28288818D-06 EMin= 1.68003598D-02 1 2 0.00058824 0.00000035 0.00000032 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 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 2.64232 1.86949 2.65312 1.86899 2.26066 2.69038 2.68794 2.71373 2.67503 2.66446 2.67505 2.07153 2.65825 2.07283 2.06610 1.94475 1.94500 2.08629 2.10530 2.09159 2.04068 2.15405 2.08846 2.15309 2.03383 2.09626 2.09761 2.07206 2.11351 2.10400 2.09383 2.08535 2.09374 2.07596 2.11349 3.16792 3.14146 -3.14156 0.00003 -0.00019 3.14143 -3.14158 0.00000 0.00001 -3.14158 0.00000 -3.14158 3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 -3.14157 0.00001 -0.00001 3.14158 3.14157 -0.00003 0.00001 3.14159 -0.00001 -3.14159 3.14158 0.00000 0.00016 -0.00015 0.00045 -0.00008 -0.00076 -0.00029 0.00013 0.00000 0.00019 0.00001 -0.00013 -0.00006 -0.00002 -0.00006 0.00001 -0.00007 -0.00013 -0.00011 0.00003 0.00007 0.00001 -0.00014 0.00013 -0.00002 -0.00012 0.00013 -0.00002 -0.00004 0.00006 -0.00003 0.00004 -0.00001 -0.00011 -0.00006 0.00017 -0.00009 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00003 -0.00001 -0.00007 -0.00007 0.00002 0.00001 0.00005 0.00005 -0.00003 -0.00002 0.00005 -0.00002 -0.00001 0.00020 0.00027 0.00002 -0.00002 0.00001 0.00014 -0.00008 -0.00006 -0.00005 0.00014 -0.00009 0.00007 0.00001 -0.00007 0.00005 0.00000 -0.00004 0.00002 -0.00002 0.00000 -0.00039 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00038 -0.00023 0.00102 -0.00012 -0.00053 -0.00055 0.00033 -0.00005 0.00034 -0.00009 -0.00024 -0.00016 -0.00007 -0.00018 0.00004 -0.00059 -0.00106 -0.00048 0.00011 0.00037 -0.00014 -0.00049 0.00064 0.00000 -0.00069 0.00069 -0.00019 -0.00031 0.00050 -0.00017 0.00020 -0.00002 -0.00049 -0.00057 0.00106 -0.00089 0.00055 -0.00001 -0.00001 0.00006 0.00004 -0.00001 -0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00041 -0.00025 0.00105 -0.00013 -0.00060 -0.00062 0.00035 -0.00004 0.00038 -0.00004 -0.00027 -0.00018 -0.00002 -0.00020 0.00003 -0.00039 -0.00078 -0.00046 0.00009 0.00037 0.00000 -0.00057 0.00057 -0.00005 -0.00056 0.00060 -0.00012 -0.00030 0.00042 -0.00012 0.00019 -0.00007 -0.00047 -0.00059 0.00106 -0.00129 0.00055 -0.00001 -0.00001 0.00006 0.00004 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 2.64273 1.86924 2.65418 1.86886 2.26005 2.68976 2.68829 2.71369 2.67541 2.66441 2.67478 2.07135 2.65823 2.07263 2.06613 1.94436 1.94421 2.08583 2.10539 2.09196 2.04068 2.15348 2.08903 2.15304 2.03328 2.09687 2.09749 2.07176 2.11393 2.10388 2.09402 2.08529 2.09327 2.07537 2.11455 3.16663 3.14201 -3.14157 0.00003 -0.00014 3.14147 3.14159 -0.00001 0.00000 3.14158 0.00002 -3.14158 -3.14158 0.00001 3.14158 0.00000 0.00000 -3.14159 -3.14159 0.00001 -0.00001 3.14159 3.14158 -0.00001 0.00000 -3.14159 0.00000 -3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000759 0.000134 0.002713 0.000588 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.172648e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 2 2 3 4 4 4 5 6 6 7 8 8 9 5 14 6 15 10 5 7 10 8 7 9 11 9 12 13 1.3983 0.9893 1.404 0.989 1.1963 1.4237 1.4224 1.436 1.4156 1.41 1.4156 1.0962 1.4067 1.0969 1.0933 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = -0.0008|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 5 6 5 5 7 1 1 4 2 2 7 4 4 6 5 5 9 6 6 8 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 14 15 7 10 10 4 8 8 7 9 9 6 11 11 9 12 12 8 13 13 111.4258 111.4402 119.5356 120.625 119.8394 116.9223 123.4177 119.66 123.3627 116.5301 120.1071 120.1844 118.7205 121.0952 120.5505 119.9675 119.482 119.9624 118.9436 121.094 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002 A21 3 10 4 1 -1 181.5085 -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 14 14 15 15 7 7 10 10 5 5 10 10 1 1 4 4 2 2 9 9 2 2 7 7 5 5 12 1 1 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 5 5 6 6 5 5 5 5 7 7 7 7 8 8 8 8 7 7 7 7 9 9 9 9 9 9 9 4 8 7 9 1 8 1 8 6 11 6 11 9 12 9 12 4 11 4 11 8 13 8 13 6 13 6 -179.9983 0.002 -0.011 179.9907 180.0005 0.0003 0.0007 180.0005 0.0 -179.9995 -180.0002 0.0003 179.9996 0.0 -0.0001 -179.9997 -179.9987 0.0009 -0.0005 179.9991 179.999 -0.0018 0.0006 -180.0001 -0.0003 -179.9996 179.9993 -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 0 130.0804 AuxInfo=1/0/N:9,8,7,10,4,6,5,3,2,1/CRV:1.3,2.3,3.3,4.2,5.3,6.3,7.3,8.1/rA:15OON1C3C3C3C3C3C3C2HHHHH/rB:;;;s1s4;s2;s4s6;s5;s6s8;s3s4;s7;s8;s9;s1;s2;/rC:;;;;;;;;;;;;;;; 0.000000 5.514277 0.000000 3.590037 5.855466 0.000000 2.403827 3.658796 2.590834 0.000000 1.363722 4.150796 3.516359 1.394973 0.000000 4.153290 1.361015 4.826904 2.416111 2.789781 0.000000 3.670687 2.386966 3.490054 1.395012 2.416108 1.394873 0.000000 2.374245 3.658169 4.846027 2.416123 1.394975 2.415845 2.789737 0.000000 3.651339 2.386308 5.380626 2.789939 2.416132 1.394774 2.416005 1.394850 0.000000 2.836411 4.823901 1.159932 1.430902 2.457713 3.717766 2.436969 3.731455 4.220738 0.000000 4.557170 2.627274 3.466440 2.157929 3.403538 2.153849 1.088159 3.877891 3.400872 2.657391 0.000000 2.621493 4.529118 5.675260 3.406557 2.163579 3.395061 3.876478 1.086824 2.145767 4.617806 4.964613 0.000000 4.522868 2.634583 6.467262 3.876562 3.398610 2.158036 3.402969 2.151011 1.086637 5.307374 4.300758 2.462348 0.000000 0.972568 5.890986 4.559633 3.201110 1.917097 4.553405 4.333203 2.373558 3.763392 3.796051 5.304586 2.189896 4.456589 0.000000 5.906914 0.972623 5.641543 3.780471 4.560446 1.912484 2.391902 4.328065 3.187902 4.724085 2.202257 5.286168 3.578588 6.409342 0.000000 2.2479506 1.0978940 0.7376348 -9.95806 -9.94388 -9.93499 -9.93271 -9.92992 -1.01378 -1.01065 -0.85141 -0.81483 -0.73222 -0.70199 -0.62209 -0.60056 -0.54326 -0.53478 -0.47490 -0.46044 -0.42623 -0.41180 -0.40713 -0.36980 -0.36879 -0.33265 -0.33169 -0.32324 -0.30331 -0.29676 -0.28332 -0.25352 -0.20233 -0.08298 -0.04039 -0.00397 0.01452 0.03128 0.03669 0.06969 0.10454 0.11673 0.13975 0.14624 0.15927 0.19253 0.22014 0.23887 0.24175 0.25417 0.26116 0.27373 0.28569 0.31005 0.31062 0.34924 0.35680 0.35910 0.36742 0.37586 0.38488 0.39620 0.40618 0.41454 0.43091 0.44424 0.46021 0.48106 0.48934 0.51796 0.56551 0.60049 0.61423 0.62754 0.64494 0.67682 0.69646 0.71067 0.73146 0.73326 0.77290 0.82253 0.88330 0.90154 0.91586 0.92304 0.95903 0.99310 1.02409 1.07238 1.08263 1.11372 1.15487 1.24661 1.35870 1.39714 1.66245 1.75641 22.22395 22.48898 22.55384 22.61910 22.64759 22.67709 22.76994 31.50061 41.48767 41.52465 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 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 -18.81274 -18.80966 -14.00996 -9.99151 -9.98493 -9.95806 -9.94388 -9.93499 -9.93271 -9.92992 -1.01378 -1.01065 -0.85141 -0.81483 -0.73222 -0.70199 -0.62209 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.13223 0.85949 0.94771 0.88117 1.16118 1.00805 1.31503 0.37834 0.19208 0.51274 1.13223 0.85949 0.94703 0.88249 1.15405 1.01196 1.32023 0.37990 0.19879 0.52190 1.16037 0.82966 0.94761 0.74453 1.03849 0.86706 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-0.0043 0.0036 0.2195 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.0804 AuxInfo=1/0/N:9,8,7,10,4,6,5,3,2,1/CRV:1.3,2.3,3.3,4.2,5.3,6.3,7.3,8.1/rA:15OON1C3C3C3C3C3C3C2HHHHH/rB:;;;s1s4;s2;s4s6;s5;s6s8;s3s4;s7;s8;s9;s1;s2;/rC:;;;;;;;;;;;;;;; 0.000000 5.633068 0.000000 3.568231 6.009487 0.000000 2.405141 3.763538 2.632107 0.000000 1.398257 4.235347 3.584640 1.423689 0.000000 4.230167 1.403973 4.901514 2.455186 2.833206 0.000000 3.711887 2.477180 3.549499 1.422399 2.458997 1.409969 0.000000 2.477726 3.696082 4.929177 2.454647 1.415565 2.443691 2.825386 0.000000 3.751143 2.398008 5.467053 2.835212 2.450895 1.415576 2.448315 1.406685 0.000000 2.788362 4.950338 1.196288 1.436045 2.484372 3.764618 2.473489 3.773004 4.271228 0.000000 4.576932 2.758151 3.497205 2.173345 3.444978 2.187734 1.096205 3.921479 3.448982 2.678830 0.000000 2.742135 4.565185 5.762082 3.450058 2.181330 3.434957 3.922255 1.096895 2.168110 4.661818 5.018369 0.000000 4.653844 2.589167 6.560027 3.928408 3.447614 2.167312 3.430762 2.182359 1.093332 5.364365 4.343661 2.511235 0.000000 0.989290 6.085177 4.543747 3.252375 1.986060 4.712011 4.440472 2.552587 3.948757 3.774012 5.389776 2.394677 4.685198 0.000000 6.093552 0.989027 5.881733 3.965103 4.722473 1.991090 2.553855 4.428734 3.245425 4.940896 2.414613 5.381104 3.563218 6.662288 0.000000 2.2472212 1.0422548 0.7120213 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= 108 108 108 108 108 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= 2485 NPrTT= 13105 LenC2= 2377 LenP2D= 8840. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 5.29D-04 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 108 108 108 108 108 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -474.159099251599 -474.172720552308 -0.013621300710 -474.249033896125 -0.076313343816 -474.026677473629 0.222356422496 -474.290042599088 -0.263365125458 -474.306907451278 -0.016864852190 -474.307116142004 -0.000208690725 -474.307131291142 -0.000015149138 -474.307133088349 -0.000001797207 -474.307154430500 -0.000021342151 -474.307153652522 0.000000777978 -474.307154618348 -0.000000965826 -474.307154605933 0.000000012415 -474.307154632295 -0.000000026362 -474.307154633123 -0.000000000829 -474.307154633157 -0.000000000033 -474.307154633164 -0.000000000008 -474.307154633 17 4.727599178105e+02 -2.039724587327e+03 6.268577047491e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19641245. IVT= 56420 IEndB= 56420 NGot= 4160749568 MDV= 4142054584 LenX= 4142054584 LenY= 4142042043 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.61034167e+00 -7.94126801e-01 6.69135428e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 0.030858092 0.003136869 -0.000011667 -0.031438205 0.002740674 0.000020241 0.071192533 0.033966426 0.000010403 0.021580017 0.010719330 0.000031356 -0.010810494 -0.010606486 0.000025639 0.014988205 -0.003063052 -0.000056274 -0.003900097 0.006194414 -0.000001918 -0.013956399 0.003080736 -0.000014375 -0.010793673 -0.012385780 0.000018281 -0.063945123 -0.033474511 -0.000026234 0.003209873 0.005361485 0.000003048 -0.000082250 -0.006883014 0.000001184 -0.005495966 0.000516180 0.000001018 0.000877920 -0.015514964 0.000000388 -0.002284433 0.016211693 -0.000001092 0.071192533 0.018611670 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -474.317733782711 -474.317997819111 -0.000264036400 -474.317983046859 0.000014772252 -474.318009230029 -0.000026183170 -474.318009542720 -0.000000312691 -474.318008508664 0.000001034056 -474.318008321131 0.000000187533 -474.318008596958 -0.000000275827 -474.318008636161 -0.000000039203 -474.318008653096 -0.000000016934 -474.318008653796 -0.000000000700 -474.318008653831 -0.000000000035 -474.318008653833 -0.000000000002 -474.318008654 13 4.720434606282e+02 -2.023581245634e+03 6.193112049964e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19640579. IVT= 56420 IEndB= 56420 NGot= 4160749568 MDV= 4142054584 LenX= 4142054584 LenY= 4142042043 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= 6105 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 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 -18.815653 -18.810464 -14.015462 -9.997956 -9.990441 -9.963023 -9.949820 -9.941210 -9.939135 -9.935394 -0.996469 -0.989015 -0.837140 -0.805295 -0.726185 -0.699396 -0.615645 -0.596396 -0.534849 -0.526069 -0.472841 -0.452068 -0.421281 -0.408677 -0.396890 -0.364181 -0.358251 -0.332330 -0.326241 -0.323655 -0.299995 -0.295126 -0.280415 -0.250089 -0.204498 -0.088548 -0.046544 -0.016425 0.009619 0.023756 0.026004 0.063031 0.101621 0.105517 0.131100 0.135587 0.146666 0.168543 0.207327 0.223956 0.244297 0.245623 0.254866 0.272621 0.288061 0.305108 0.312295 0.344194 0.349536 0.359432 0.362835 0.374047 0.378452 0.391358 0.397926 0.405093 0.430689 0.437225 0.451200 0.480207 0.484509 0.515117 0.542273 0.594684 0.596006 0.616729 0.634604 0.666409 0.690058 0.697479 0.721629 0.726535 0.770677 0.812819 0.857196 0.859305 0.911374 0.924439 0.955624 0.979510 1.023957 1.052802 1.087952 1.116982 1.143734 1.251256 1.350751 1.389012 1.655769 1.739347 22.219828 22.480174 22.545116 22.601291 22.634961 22.663363 22.743054 31.485665 41.482314 41.514360 29.116613 29.116926 22.048130 15.956284 15.957230 15.954760 15.948129 15.954082 15.954933 15.954982 2.576314 2.580658 2.164781 1.682832 1.662793 1.869886 1.540584 1.771747 1.660214 1.627942 1.613064 1.605205 1.343869 1.506741 1.179026 1.607907 1.649926 2.315201 2.051640 1.459478 1.979036 1.548616 1.842086 1.314069 1.906044 1.517817 1.776561 1.852744 1.518095 1.514488 1.860307 1.728253 1.403376 1.962570 1.913366 1.643067 1.606617 2.263813 1.582978 1.624774 1.283494 1.319237 1.287544 1.212169 1.314455 1.306492 1.395568 1.608270 2.295628 1.422167 2.085796 2.423489 1.439460 2.138031 2.051159 1.992585 1.538406 1.785251 1.422008 1.542640 2.136668 2.442964 2.503047 2.119108 2.676811 2.256052 2.556205 2.351350 2.586835 2.401966 2.158896 2.514357 2.495710 3.147051 4.103339 2.959158 2.824581 2.899405 2.936321 2.907007 2.847827 2.773965 3.046425 3.002014 2.610971 2.656355 3.892093 2.886467 5.028820 5.118030 57.411902 57.409260 57.407164 57.407792 57.398102 57.392666 57.381236 80.059382 105.847779 105.843820 4.720434606282D+02 PT381.100S 2017-06-13T11:14:42.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O N C C C C C C C H H H H H -0.388022 -0.408087 0.004540 0.334733 0.164833 0.336787 -0.555023 -0.378502 -0.344039 -0.235556 0.252992 0.231031 0.261802 0.363453 0.359060 0.00000 -9.96302 -9.94982 -9.94121 -9.93914 -9.93539 -0.99647 -0.98901 -0.83714 -0.80529 -0.72618 -0.69940 -0.61564 -0.59640 -0.53485 -0.52607 -0.47284 -0.45207 -0.42128 -0.40868 -0.39689 -0.36418 -0.35825 -0.33233 -0.32624 -0.32366 -0.30000 -0.29513 -0.28041 -0.25009 -0.20450 -0.08855 -0.04654 -0.01642 0.00962 0.02376 0.02600 0.06303 0.10162 0.10552 0.13110 0.13559 0.14667 0.16854 0.20733 0.22396 0.24430 0.24562 0.25487 0.27262 0.28806 0.30511 0.31230 0.34419 0.34954 0.35943 0.36284 0.37405 0.37845 0.39136 0.39793 0.40509 0.43069 0.43723 0.45120 0.48021 0.48451 0.51512 0.54227 0.59468 0.59601 0.61673 0.63460 0.66641 0.69006 0.69748 0.72163 0.72653 0.77068 0.81282 0.85720 0.85930 0.91137 0.92444 0.95562 0.97951 1.02396 1.05280 1.08795 1.11698 1.14373 1.25126 1.35075 1.38901 1.65577 1.73935 22.21983 22.48017 22.54512 22.60129 22.63496 22.66336 22.74305 31.48566 41.48231 41.51436 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 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 -18.81565 -18.81046 -14.01546 -9.99796 -9.99044 -9.96302 -9.94982 -9.94121 -9.93914 -9.93539 -0.99647 -0.98901 -0.83714 -0.80529 -0.72618 -0.69940 -0.61564 -0.59640 -0.53485 -0.52607 -0.47284 -0.45207 -0.42128 -0.40868 -0.39689 -0.36418 -0.35825 -0.33233 -0.32624 -0.32366 -0.30000 -0.29513 -0.28041 -0.25009 -0.20450 -0.08855 -0.04654 -0.01642 0.00962 0.02376 0.02600 0.06303 0.10162 0.10552 0.13110 0.13559 0.14667 0.16854 0.20733 0.22396 0.24430 0.24562 0.25487 0.27262 0.28806 0.30511 0.31230 0.34419 0.34954 0.35943 0.36284 0.37405 0.37845 0.39136 0.39793 0.40509 0.43069 0.43723 0.45120 0.48021 0.48451 0.51512 0.54227 0.59468 0.59601 0.61673 0.63460 0.66641 0.69006 0.69748 0.72163 0.72653 0.77068 0.81282 0.85720 0.85930 0.91137 0.92444 0.95562 0.97951 1.02396 1.05280 1.08795 1.11698 1.14373 1.25126 1.35075 1.38901 1.65577 1.73935 22.21983 22.48017 22.54512 22.60129 22.63496 22.66336 22.74305 31.48566 41.48231 41.51436 0.58056 0.00011 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.12586 0.00880 0.01040 0.02361 0.00237 -0.02760 0.00582 0.01372 -0.01266 -0.00514 -0.00003 -0.01406 0.01062 -0.02549 0.00000 0.01042 0.00000 -0.03218 -0.02855 -0.00001 -0.00572 -0.00425 0.00000 0.00000 0.00000 0.00000 0.00000 0.01943 -0.03340 0.03538 0.00000 -0.01477 0.02420 -0.00003 -0.01416 -0.02095 -0.00373 0.00289 0.00300 0.02912 0.00000 -0.00325 -0.00348 -0.00082 0.00000 0.00694 0.00000 -0.00545 0.01292 0.00000 -0.00486 -0.00263 0.00000 0.00858 0.00473 0.00363 0.00000 0.00729 -0.00421 -0.00001 -0.01322 0.00963 0.01086 0.00000 -0.00208 0.00242 -0.00072 0.00821 0.00000 -0.01791 0.00431 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0.00000 -0.02044 0.00001 0.09230 -0.06082 0.00000 -0.01972 -0.01043 0.00000 0.00000 0.00001 -0.00003 -0.00006 -0.11110 0.85847 0.90843 0.00015 0.40134 0.26914 -0.00043 -0.35095 -0.36924 -0.20800 0.74691 -0.05614 -0.79550 -0.00025 0.20569 0.01544 0.00949 -0.00002 0.23249 -0.00009 -0.34930 0.05869 0.00004 0.03511 -0.28478 0.00001 0.02173 -0.14604 -0.45502 0.00004 -0.18433 -0.18504 -0.00015 -0.24271 0.33191 -0.04900 0.00039 -0.21346 -0.01605 0.22780 0.22744 0.00013 -0.12755 -0.76648 -0.00020 -0.73227 0.82416 0.40596 1.21352 0.74406 0.25358 0.24473 0.86324 -0.56228 -0.21585 -0.28319 0.10311 0.34443 0.22068 -0.21176 0.17744 0.23869 0.27020 -0.01209 0.05021 -0.03507 -0.05026 0.00919 -0.03486 0.00785 0.01075 -0.00687 -0.00009 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.13230 0.85943 0.94986 0.89620 1.12844 1.01197 1.31564 0.37827 0.21099 0.51934 1.13230 0.85945 0.94836 0.89928 1.12210 1.01192 1.32166 0.38694 0.21817 0.53146 1.16045 0.82961 0.95390 0.76646 1.01703 0.85598 0.82643 0.16807 0.21314 0.22996 1.17425 0.81406 0.75100 0.39348 0.88243 0.90763 0.85380 -0.10289 -0.23655 0.22827 1.17442 0.81393 0.77085 0.35146 0.83324 0.88098 0.82005 0.05241 -0.01134 0.19420 1.17443 0.81410 0.77310 0.29877 0.82356 0.89330 0.82212 -0.02199 -0.08322 0.19937 1.17432 0.81406 0.74427 0.57324 0.89549 0.93537 0.80031 0.10194 0.21163 0.26164 1.17433 0.81418 0.74688 0.52153 0.89812 0.93510 0.80137 0.00205 0.16286 0.27249 1.17437 0.81413 0.75424 0.53640 0.94809 0.90054 0.77022 0.13084 0.05749 0.23235 1.17458 0.81370 0.78532 0.31625 0.92414 0.81559 0.79228 0.14935 0.23736 0.20705 0.51060 0.23513 0.51188 0.25829 0.50971 0.22983 0.48218 0.15295 0.48322 0.15644 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O N C C C C C C C H H H H H -0.402446 -0.431632 -0.021033 0.334527 0.119795 0.306462 -0.512270 -0.328904 -0.318655 -0.215614 0.254271 0.229833 0.260458 0.364864 0.360343 0.00000 -1.62044396e+00 -8.10585923e-01 9.10629037e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.1188 -2.0603 0.0002 4.6053 -75.2215 -38.9954 -59.9481 -8.4106 -0.0010 0.0000 -17.1665 19.0596 -1.8931 -8.4106 -0.0010 0.0000 -36.4821 -17.9022 0.0011 -19.2287 -19.6857 0.0025 4.8550 2.4015 0.0021 -0.0015 -1471.0101 -423.7102 -61.1770 -46.6211 -0.0080 -95.1683 0.0054 0.0011 0.0082 -281.9240 -221.3253 -120.4232 0.0056 -0.0030 1.8801 0 -474.3180087 9.271E-9 2.453E-4 -12.7628873,14.1703808,-1.4074934,-6.2530596,-0.0007409,0.0000114 C01 [X(C7H5N1O2)] -1.620444 -0.8105859 0.0000911 @ 0.000124275 -0.000260682 -0.000000479 -0.000481185 0.000270262 0.000001974 -0.000675092 -0.000348990 -0.000004794 0.000218168 -0.000333906 -0.000003588 -0.000048802 0.000604107 -0.000000342 0.000543758 -0.000405532 -0.000001265 -0.000214828 0.000168090 -0.000000252 -0.000059027 -0.000169029 0.000000302 -0.000089611 -0.000046378 0.000000644 0.000664479 0.000376335 0.000009273 0.000034619 -0.000062122 -0.000000035 -0.000012081 0.000065272 -0.000000174 -0.000051207 0.000090137 -0.000000332 -0.000000555 0.000153766 0.000000200 0.000047089 -0.000101328 -0.000001132 130.0804 AuxInfo=1/0/N:9,8,7,10,4,6,5,3,2,1/CRV:1.3,2.3,3.3,4.2,5.3,6.3,7.3,8.1/rA:15OON1C3C3C3C3C3C3C2HHHHH/rB:;;;s1s4;s2;s4s6;s5;s6s8;s3s4;s7;s8;s9;s1;s2;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000078374 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C7H5NO2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 130.0804 0 1 AuxInfo=1/0/N:9,8,7,10,4,6,5,3,2,1/CRV:1.3,2.3,3.3,4.2,5.3,6.3,7.3,8.1/rA:15OON1C3C3C3C3C3C3C2HHHHH/rB:;;;s1s4;s2;s4s6;s5;s6s8;s3s4;s7;s8;s9;s1;s2;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27392.inp" -scrdir="/scratch/" chk=000078374-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 000078374 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000660 0.000243 0.002797 0.000739 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -1.497902e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 457.9086174784 110 260 110 35 35 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 0 130.0804 AuxInfo=1/0/N:9,8,7,10,4,6,5,3,2,1/CRV:1.3,2.3,3.3,4.2,5.3,6.3,7.3,8.1/rA:15OON1C3C3C3C3C3C3C2HHHHH/rB:;;;s1s4;s2;s4s6;s5;s6s8;s3s4;s7;s8;s9;s1;s2;/rC:;;;;;;;;;;;;;;; 0.000000 5.633067 0.000000 3.568230 6.009487 0.000000 2.405141 3.763538 2.632106 0.000000 1.398257 4.235346 3.584639 1.423689 0.000000 4.230167 1.403972 4.901513 2.455186 2.833206 0.000000 3.711886 2.477180 3.549499 1.422399 2.458996 1.409969 0.000000 2.477726 3.696081 4.929177 2.454647 1.415565 2.443691 2.825386 0.000000 3.751143 2.398007 5.467052 2.835212 2.450894 1.415576 2.448314 1.406685 0.000000 2.788361 4.950338 1.196288 1.436044 2.484371 3.764618 2.473488 3.773003 4.271227 0.000000 4.576932 2.758152 3.497205 2.173345 3.444978 2.187734 1.096206 3.921479 3.448982 2.678829 0.000000 2.742135 4.565184 5.762082 3.450058 2.181330 3.434957 3.922255 1.096894 2.168109 4.661817 5.018369 0.000000 4.653844 2.589166 6.560026 3.928409 3.447614 2.167312 3.430761 2.182360 1.093333 5.364365 4.343662 2.511235 0.000000 0.989290 6.085177 4.543746 3.252375 1.986060 4.712011 4.440471 2.552587 3.948757 3.774011 5.389776 2.394677 4.685198 0.000000 6.093552 0.989027 5.881733 3.965103 4.722473 1.991090 2.553855 4.428734 3.245425 4.940895 2.414612 5.381104 3.563219 6.662287 0.000000 C7H5NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.0804 AuxInfo=1/0/N:9,8,7,10,4,6,5,3,2,1/CRV:1.3,2.3,3.3,4.2,5.3,6.3,7.3,8.1/rA:15OON1C3C3C3C3C3C3C2HHHHH/rB:;;;s1s4;s2;s4s6;s5;s6s8;s3s4;s7;s8;s9;s1;s2;/rC:;;;;;;;;;;;;;;; 2.2472220 1.0422550 0.7120215 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= 2485 NPrTT= 13105 LenC2= 2377 LenP2D= 8840. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 5.29D-04 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 108 108 108 108 108 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -474.179256707054 -474.177041752870 0.002214954184 -474.253461005717 -0.076419252847 -474.274718283110 -0.021257277393 -474.315570906628 -0.040852623518 -474.317866725198 -0.002295818570 -474.318025848943 -0.000159123745 -474.318032407563 -0.000006558619 -474.318037573885 -0.000005166323 -474.318017202782 0.000020371103 -474.318017285694 -0.000000082911 -474.318017205172 0.000000080521 -474.318017343319 -0.000000138147 -474.318017346000 -0.000000002681 -474.318017346123 -0.000000000123 -474.318017346146 -0.000000000023 -474.318017346150 -0.000000000004 -474.318017346 17 4.720433572280e+02 -2.023581088514e+03 6.193110964614e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=19640539. IVT= 56380 IEndB= 56380 NGot= 939524096 MDV= 920829152 LenX= 920829152 LenY= 920816611 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= 6105 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= 939523832 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=19631911. 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= 6105 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= 5.47D-15 2.08D-09 XBig12= 3.34D+02 1.17D+01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 5.47D-15 2.08D-09 XBig12= 1.21D+02 2.73D+00. 45 vectors produced by pass 2 Test12= 5.47D-15 2.08D-09 XBig12= 8.76D-01 1.95D-01. 45 vectors produced by pass 3 Test12= 5.47D-15 2.08D-09 XBig12= 7.17D-04 5.25D-03. 39 vectors produced by pass 4 Test12= 5.47D-15 2.08D-09 XBig12= 2.46D-07 7.52D-05. 10 vectors produced by pass 5 Test12= 5.47D-15 2.08D-09 XBig12= 2.43D-11 4.92D-07. 2 vectors produced by pass 6 Test12= 5.47D-15 2.08D-09 XBig12= 3.81D-15 8.21D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 231 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 87.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 124.294 8.521 103.237 0.000 0.001 34.855 275.436 30.693 219.245 -0.003 0.002 48.990 (Enter /mnt/data/applications/G09/g09/l716.exe) PT328.900S 2017-06-13T11:16:48.000+02:00 -18.81566 -18.81047 -14.01546 -9.99796 -9.99045 -9.96302 -9.94982 -9.94122 -9.93915 -9.93540 -0.99647 -0.98902 -0.83714 -0.80530 -0.72619 -0.69940 -0.61565 -0.59640 -0.53485 -0.52607 -0.47284 -0.45207 -0.42128 -0.40868 -0.39690 -0.36418 -0.35825 -0.33233 -0.32624 -0.32366 -0.30000 -0.29513 -0.28042 -0.25009 -0.20450 -0.08855 -0.04655 -0.01643 0.00962 0.02376 0.02600 0.06303 0.10162 0.10551 0.13110 0.13559 0.14666 0.16854 0.20732 0.22395 0.24430 0.24560 0.25489 0.27261 0.28805 0.30510 0.31226 0.34419 0.34953 0.35942 0.36281 0.37405 0.37846 0.39128 0.39793 0.40506 0.43069 0.43722 0.45120 0.48019 0.48451 0.51511 0.54227 0.59468 0.59598 0.61673 0.63460 0.66642 0.69006 0.69749 0.72164 0.72653 0.77070 0.81283 0.85720 0.85931 0.91137 0.92444 0.95561 0.97952 1.02398 1.05280 1.08798 1.11697 1.14374 1.25126 1.35078 1.38900 1.65576 1.73933 22.21982 22.48017 22.54511 22.60129 22.63496 22.66336 22.74305 31.48567 41.48231 41.51436 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O N C C C C C C C H H H H H -0.402431 -0.431640 -0.021053 0.334431 0.119742 0.306499 -0.512209 -0.328873 -0.318696 -0.215542 0.254270 0.229830 0.260460 0.364864 0.360347 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O N C C C C C C C -0.037567 -0.071293 -0.021053 0.334431 0.119742 0.306499 -0.257939 -0.099043 -0.058235 -0.215542 0.00000 1.50067799e+00 1.01534327e+00 9.11915907e-05 1.24294020e+02 8.52057484e+00 1.03237175e+02 -3.19886889e-04 1.13958153e-03 3.48548686e+01 -6.2342 -0.0010 -0.0009 -0.0008 4.6651 8.8651 121.9399 135.0822 154.5103 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 121.9392 135.0800 154.5096 308.5439 336.9173 339.2633 349.5078 391.3246 395.3862 439.0155 486.0582 493.4978 586.4080 611.7614 703.1073 729.9523 765.8568 811.5878 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