Gaussian 09 GINC-KIMIK2102 CBGUSER 000154541 EM64L-G09RevD.01 1-Sep-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 154.10179999999997 0 1 AuxInfo=1/0/N:11,10,12,8,9,6,7,4,5,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,10.2/rA:19OON2CCCCC3C3C3C3C3HHHHHHH/rB:;;s1;s2s4;s1s4;s2s5;s6;s3s7s8;s8;s10;s3s11;s4;s5;s6;s7;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19883.inp" -scrdir="/scratch/" chk=000154541.chk nprocshared=8 mem=21GB #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 000154541 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 14 12 12 12 12 12 12 12 12 12 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 (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 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 10 10 11 11 12 4 6 5 7 9 12 5 6 13 7 14 8 15 9 16 9 10 11 17 12 18 19 1.3938 1.4002 1.4331 1.4322 1.3551 1.353 1.5273 1.7118 1.0888 1.5553 1.0817 1.509 1.0886 1.5378 1.084 1.4276 1.3924 1.3889 1.086 1.3859 1.0842 1.0854 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A36 9 1 1 5 5 6 2 2 4 4 7 1 1 4 4 8 2 2 5 5 9 6 6 9 3 3 7 8 8 11 10 10 12 3 3 11 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 5 13 6 13 13 4 14 7 14 14 8 15 8 15 15 9 16 9 16 16 9 10 10 7 8 8 11 17 17 12 18 18 11 19 19 117.1935 133.6085 112.4753 100.8442 113.8283 119.1089 115.6766 118.261 113.7357 119.0349 118.0955 136.1146 111.1652 99.7269 119.2567 112.242 118.0315 117.4765 115.4121 117.3533 117.524 116.8594 124.6932 118.4231 119.5597 122.071 118.3359 119.6 120.4427 119.9566 118.1903 120.8901 120.9192 124.5218 114.9388 120.5393 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D49 12 12 9 9 1 1 1 6 6 6 13 13 13 5 5 13 13 4 4 14 14 1 1 4 4 15 15 2 2 5 5 16 16 6 6 10 10 6 6 9 9 8 8 17 17 10 10 18 18 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 9 9 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 7 8 11 19 2 7 14 2 7 14 2 7 14 8 15 8 15 9 16 9 16 9 10 9 10 9 10 3 8 3 8 3 8 3 7 3 7 11 17 11 17 12 18 12 18 3 19 3 19 -177.9323 -0.0702 0.1215 -179.9489 163.4725 100.0276 -46.3285 115.9821 52.5372 -93.8188 -12.7788 -76.2237 137.4203 -79.8304 42.5959 45.4422 167.8686 -1.9992 -147.2648 144.6951 -0.5706 99.4119 -82.4147 55.6249 -126.2017 -71.6624 106.511 84.9271 -93.0145 149.6275 -28.3142 -65.1683 116.89 178.3779 -3.735 0.0856 177.9727 -178.2913 1.4112 -0.1442 179.5583 0.1882 179.976 -179.5158 0.2721 -0.1825 179.8917 -179.9703 0.1039 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 114 114 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 19 19 19 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= 3741 NPrTT= 19579 LenC2= 3583 LenP2D= 13179. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 1.16D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00920 0.00980 0.01331 0.01490 0.02064 0.02147 0.02192 0.02231 0.02261 0.02286 0.02294 0.02584 0.03155 0.05691 0.06524 0.07385 0.10855 0.12233 0.13437 0.15056 0.15982 0.16000 0.16035 0.16516 0.18251 0.20383 0.21453 0.22158 0.23428 0.24064 0.24983 0.27321 0.28761 0.28921 0.29520 0.30966 0.33479 0.34978 0.35146 0.35298 0.35411 0.35500 0.35641 0.36289 0.38082 0.41390 0.45097 0.46974 0.48093 0.53430 0.55036 RFO step: Lambda=-3.76263622D-06. 1 2 3 0.00229580 0.00000320 0.00000000 0.00000300 0.00000082 0.00000082 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 A36 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 D49 2.87623 2.88898 2.84180 2.91441 2.57261 2.58592 2.88981 2.81105 2.07608 2.88098 2.06888 2.83970 2.08115 2.89155 2.06964 2.74426 2.65300 2.67876 2.06769 2.66729 2.06793 2.07010 2.05754 2.46288 1.89270 1.89830 1.90829 2.02238 1.87422 2.04018 1.83362 2.19312 2.14347 2.44987 1.86526 1.88889 2.01036 1.95093 2.06427 1.94286 2.10090 2.11458 1.99583 1.87535 2.32670 2.07608 2.02251 2.13064 2.12914 2.06868 2.10065 2.11384 2.07746 2.11183 2.09384 2.15508 2.01843 2.10968 3.13844 0.04153 -0.01724 3.12447 -3.08680 2.07908 -0.57530 2.02970 0.91240 -1.74198 -0.19420 -1.31151 2.31729 -1.45042 0.74712 0.70687 2.90441 -0.08376 -2.80471 2.58815 -0.13280 2.05992 -1.19452 0.91477 -2.33967 -1.31718 1.71157 1.63625 -1.54998 2.83014 -0.35609 -0.70512 2.39184 3.01773 -0.07646 -0.03008 -3.12428 -3.02532 0.12315 -0.00681 -3.14152 0.02974 -3.12392 -3.11879 0.01073 -0.01871 3.12276 3.13483 -0.00689 0.00036 0.00044 -0.00035 -0.00055 0.00023 -0.00001 -0.00018 0.00043 0.00008 -0.00018 0.00017 -0.00014 0.00007 0.00009 0.00013 0.00002 0.00026 0.00010 0.00003 0.00044 0.00008 0.00005 0.00000 0.00003 -0.00006 -0.00011 0.00005 0.00005 0.00013 -0.00002 0.00006 -0.00010 0.00006 -0.00022 0.00006 -0.00010 -0.00008 0.00018 0.00012 0.00002 -0.00005 0.00022 -0.00018 -0.00003 -0.00008 0.00011 -0.00001 -0.00001 0.00002 -0.00010 -0.00003 0.00013 0.00000 0.00003 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00010 -0.00001 -0.00007 0.00001 0.00010 0.00004 -0.00001 0.00008 0.00002 -0.00013 -0.00002 -0.00012 -0.00001 -0.00008 0.00001 -0.00007 0.00001 -0.00009 -0.00010 0.00003 0.00002 0.00007 0.00006 -0.00010 -0.00010 -0.00006 -0.00007 -0.00005 -0.00006 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00003 0.00001 -0.00002 0.00001 0.00001 0.00004 0.00004 -0.00008 -0.00008 0.00003 0.00003 -0.00003 -0.00002 -0.00001 0.00051 -0.00002 0.00009 -0.00004 -0.00003 -0.00002 0.00005 -0.00003 -0.00001 -0.00005 -0.00005 -0.00002 -0.00007 -0.00002 -0.00002 -0.00001 -0.00005 0.00010 0.00003 -0.00003 0.00002 0.00004 0.00003 0.00000 0.00000 -0.00004 0.00005 0.00008 -0.00007 0.00008 -0.00009 -0.00004 -0.00006 0.00005 -0.00003 0.00003 0.00003 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00014 -0.00007 0.00004 0.00010 -0.00032 -0.00032 -0.00022 -0.00017 -0.00017 -0.00007 -0.00019 -0.00018 -0.00009 0.00005 -0.00006 0.00004 -0.00007 0.00012 -0.00003 0.00004 -0.00011 -0.00020 -0.00019 0.00007 0.00009 0.00008 0.00010 -0.00024 -0.00003 -0.00025 -0.00004 -0.00013 0.00008 0.00007 -0.00015 0.00006 -0.00016 -0.00004 -0.00005 -0.00002 -0.00003 -0.00001 0.00004 0.00001 0.00006 0.00000 -0.00006 -0.00005 -0.00011 -0.00003 0.00020 -0.00118 -0.00240 0.00043 -0.00005 -0.00057 0.00205 0.00022 -0.00103 0.00052 -0.00027 0.00016 0.00006 0.00039 -0.00016 0.00067 0.00019 0.00010 0.00101 0.00024 0.00015 -0.00008 -0.00067 0.00046 -0.00169 0.00077 -0.00049 0.00135 0.00010 0.00044 -0.00106 0.00026 -0.00203 0.00075 -0.00130 -0.00136 0.00173 0.00075 0.00125 -0.00078 0.00082 -0.00092 0.00037 -0.00070 0.00042 0.00031 0.00001 -0.00033 -0.00042 -0.00031 0.00073 0.00005 0.00009 -0.00015 0.00007 -0.00003 -0.00004 -0.00134 -0.00091 -0.00032 -0.00034 -0.00063 -0.00037 0.00019 0.00182 0.00207 0.00263 0.00309 0.00334 0.00390 -0.00163 -0.00141 -0.00233 -0.00210 -0.00013 0.00252 -0.00113 0.00152 -0.00240 -0.00143 -0.00053 0.00044 0.00098 0.00194 -0.00282 -0.00325 -0.00254 -0.00296 -0.00462 -0.00504 0.00209 0.00253 0.00137 0.00181 -0.00162 -0.00152 -0.00058 -0.00048 -0.00056 -0.00130 -0.00066 -0.00140 0.00107 0.00109 0.00180 0.00182 -0.00011 0.00012 -0.00115 -0.00237 0.00040 -0.00007 -0.00058 0.00256 0.00020 -0.00094 0.00048 -0.00030 0.00014 0.00011 0.00036 -0.00017 0.00061 0.00014 0.00008 0.00094 0.00021 0.00013 -0.00009 -0.00072 0.00056 -0.00166 0.00074 -0.00047 0.00139 0.00012 0.00043 -0.00106 0.00022 -0.00198 0.00083 -0.00137 -0.00129 0.00165 0.00071 0.00119 -0.00073 0.00079 -0.00089 0.00040 -0.00073 0.00041 0.00032 0.00000 -0.00033 -0.00040 -0.00030 0.00070 0.00004 0.00009 -0.00014 0.00009 -0.00003 -0.00006 -0.00120 -0.00097 -0.00028 -0.00025 -0.00095 -0.00069 -0.00004 0.00164 0.00191 0.00256 0.00290 0.00316 0.00381 -0.00158 -0.00147 -0.00229 -0.00217 -0.00001 0.00249 -0.00109 0.00141 -0.00260 -0.00162 -0.00046 0.00052 0.00106 0.00204 -0.00306 -0.00327 -0.00279 -0.00300 -0.00474 -0.00496 0.00216 0.00238 0.00143 0.00165 -0.00166 -0.00158 -0.00060 -0.00052 -0.00057 -0.00126 -0.00065 -0.00134 0.00106 0.00103 0.00174 0.00171 2.87612 2.88910 2.84065 2.91204 2.57302 2.58585 2.88923 2.81361 2.07628 2.88003 2.06936 2.83940 2.08129 2.89167 2.07000 2.74409 2.65362 2.67890 2.06777 2.66822 2.06814 2.07023 2.05745 2.46216 1.89326 1.89664 1.90902 2.02191 1.87560 2.04030 1.83405 2.19206 2.14369 2.44788 1.86609 1.88752 2.00907 1.95257 2.06498 1.94404 2.10017 2.11538 1.99494 1.87575 2.32598 2.07649 2.02283 2.13064 2.12881 2.06828 2.10035 2.11454 2.07750 2.11192 2.09369 2.15517 2.01839 2.10962 3.13725 0.04056 -0.01752 3.12422 -3.08775 2.07840 -0.57534 2.03135 0.91431 -1.73942 -0.19131 -1.30835 2.32110 -1.45201 0.74565 0.70458 2.90224 -0.08377 -2.80222 2.58706 -0.13139 2.05731 -1.19614 0.91431 -2.33915 -1.31612 1.71361 1.63319 -1.55326 2.82736 -0.35909 -0.70986 2.38688 3.01989 -0.07409 -0.02866 -3.12263 -3.02698 0.12157 -0.00741 3.14115 0.02917 -3.12518 -3.11944 0.00939 -0.01765 3.12379 3.13657 -0.00518 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000549 0.000132 0.009429 0.002297 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.927142e-06 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 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 10 10 11 11 12 4 6 5 7 9 12 5 6 13 7 14 8 15 9 16 9 10 11 17 12 18 19 1.522 1.5288 1.5038 1.5422 1.3614 1.3684 1.5292 1.4875 1.0986 1.5245 1.0948 1.5027 1.1013 1.5301 1.0952 1.4522 1.4039 1.4175 1.0942 1.4115 1.0943 1.0954 -DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001 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 A36 9 1 1 5 5 6 2 2 4 4 7 1 1 4 4 8 2 2 5 5 9 6 6 9 3 3 7 8 8 11 10 10 12 3 3 11 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 5 13 6 13 13 4 14 7 14 14 8 15 8 15 15 9 16 9 16 16 9 10 10 7 8 8 11 17 17 12 18 18 11 19 19 117.8881 141.1125 108.4438 108.7646 109.3367 115.8739 107.3847 116.8938 105.0587 125.6567 122.8116 140.367 106.8715 108.2254 115.185 111.78 118.2739 111.3175 120.3726 121.1565 114.3526 107.4497 133.3104 118.9505 115.8814 122.0767 121.9906 118.5266 120.3583 121.1139 119.0297 120.9987 119.9679 123.4769 115.6473 120.8759 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 = -0.0001|-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 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 12 12 9 9 1 1 1 6 6 6 13 13 13 5 5 13 13 4 4 14 14 1 1 4 4 15 15 2 2 5 5 16 16 6 6 10 10 6 6 9 9 8 8 17 17 10 10 18 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 9 9 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 7 8 11 19 2 7 14 2 7 14 2 7 14 8 15 8 15 9 16 9 16 9 10 9 10 9 10 3 8 3 8 3 8 3 7 3 7 11 17 11 17 12 18 12 18 3 19 3 179.8196 2.3796 -0.9878 179.019 -176.8608 119.1226 -32.9625 116.2935 52.2768 -99.8083 -11.1271 -75.1438 132.7711 -83.1032 42.807 40.5005 166.4107 -4.7992 -160.698 148.2901 -7.6087 118.0246 -68.4412 52.4124 -134.0534 -75.4687 98.0655 93.7502 -88.8074 162.1552 -20.4024 -40.4002 137.0422 172.9033 -4.381 -1.7236 -179.0078 -173.3381 7.0562 -0.39 180.0042 1.7041 -178.9876 -178.6933 0.6151 -1.072 178.9209 179.6124 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 1 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13253 0.85903 0.97564 0.91160 1.08447 1.04478 1.26282 0.30441 0.24411 0.30769 1.13261 0.85900 0.97449 0.94508 1.09867 1.12419 1.14048 0.29414 0.32257 0.33941 1.15976 0.83028 0.89185 0.74667 0.92780 1.17553 0.82340 -0.11782 0.28469 0.25060 1.17434 0.81405 0.75665 0.55905 0.88498 0.77045 0.90664 0.20206 0.04431 0.11473 1.17433 0.81412 0.75619 0.53016 0.92407 0.78814 0.86870 0.12425 0.01486 0.10617 1.17425 0.81407 0.74609 0.58043 0.84164 0.86549 0.87703 0.12849 0.17514 0.10746 1.17430 0.81407 0.75574 0.55105 0.85601 0.89791 0.84059 0.01998 0.14257 0.09921 1.17437 0.81388 0.75455 0.40967 0.89821 0.90867 0.78978 -0.12129 -0.11780 0.20353 1.17440 0.81394 0.76278 0.41505 0.88015 0.90353 0.77901 0.00941 0.12069 0.21724 1.17437 0.81401 0.75898 0.51297 0.91713 0.96012 0.75259 0.01152 0.21547 0.20865 1.17435 0.81411 0.75876 0.48545 0.94000 0.93396 0.76612 0.09837 -0.04161 0.22666 1.17438 0.81413 0.77034 0.48185 0.91119 0.93387 0.76238 0.15070 0.16241 0.21272 0.51249 0.23075 0.51961 0.23244 0.51714 0.24422 0.51909 0.22157 0.51808 0.21191 0.51733 0.24088 0.52104 0.22749 1.4057 -2.0609 1.5846 2.9554 -62.5508 -77.1186 -66.9395 -6.1272 -5.1880 3.0522 6.3188 -8.2490 1.9302 -6.1272 -5.1880 3.0522 28.0607 -12.3716 0.5353 16.4453 1.8434 -1.3313 -8.4507 0.1823 8.3953 -4.1837 -1253.9687 -758.2076 -143.3409 -21.8537 -31.0330 -28.2586 7.5512 11.9003 -1.3168 -376.3981 -260.1490 -143.2156 7.3438 -16.9496 7.2831 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.10179999999997 AuxInfo=1/0/N:11,10,12,8,9,6,7,4,5,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,10.2/rA:19OON2CCCCC3C3C3C3C3HHHHHHH/rB:;;s1;s2s4;s1s4;s2s5;s6;s3s7s8;s8;s10;s3s11;s4;s5;s6;s7;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.964506 0.000000 5.037638 3.422465 0.000000 1.522037 2.444216 4.016273 0.000000 2.877241 1.503816 3.831404 1.529220 0.000000 1.528784 3.445470 3.682714 1.487542 2.452508 0.000000 3.757915 1.542241 2.452189 2.423669 1.524547 2.718848 0.000000 2.851988 3.531749 2.462107 2.422629 3.104383 1.502705 2.608571 0.000000 3.721076 2.637329 1.361367 2.702596 2.650393 2.382388 1.530143 1.452200 0.000000 3.812428 4.776805 2.855934 3.692915 4.498408 2.668956 3.878038 1.403909 2.460403 0.000000 5.126006 5.232395 2.448589 4.744721 5.282561 3.890298 4.313068 2.425116 2.783949 1.417539 0.000000 5.584853 4.640115 1.368412 4.830970 4.971068 4.238061 3.716675 2.773176 2.338507 2.437929 1.411468 0.000000 2.140464 2.387707 3.958785 1.098614 2.158250 2.201378 2.774759 2.609095 2.827308 3.678020 4.595924 4.673849 0.000000 3.393346 2.224746 4.739685 2.342855 1.094802 3.194197 2.309049 4.055469 3.607875 5.459241 6.273958 5.931748 3.086296 0.000000 2.127747 3.865408 4.032114 2.195427 2.639252 1.101297 2.875429 2.167735 2.785973 3.262587 4.401813 4.662160 3.133314 3.079133 0.000000 4.718321 2.192274 2.696329 3.444427 2.291605 3.619824 1.095209 3.446714 2.218755 4.609008 4.844784 4.028411 3.856148 2.687314 3.518715 0.000000 3.834565 5.605121 3.950047 4.124933 5.165499 2.994031 4.775904 2.172763 3.461282 1.094172 2.193078 3.439448 4.131213 6.076002 3.573930 5.557931 0.000000 5.982026 6.292107 3.424238 5.739609 6.360745 4.833176 5.405333 3.427225 3.877120 2.191968 1.094302 2.175502 5.538514 7.355211 5.337031 5.909076 2.546548 0.000000 6.671937 5.396918 2.090503 5.863618 5.891488 5.326264 4.542661 3.868222 3.308511 3.440073 2.186137 1.095448 5.652389 6.824531 5.713191 4.684472 4.361633 2.520270 0.000000 1.6934011 0.8887032 0.6193215 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= 133 133 133 133 133 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 3741 NPrTT= 19579 LenC2= 3578 LenP2D= 13120. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 1.21D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 133 133 133 133 133 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -551.348031671436 -551.368293187155 -0.020261515719 -551.421540833664 -0.053247646508 -551.433841805052 -0.012300971388 -551.439714388050 -0.005872582998 -551.440117111124 -0.000402723075 -551.440127420413 -0.000010309289 -551.440138954972 -0.000011534559 -551.440139702588 -0.000000747616 -551.440123506103 0.000016196485 -551.440123575909 -0.000000069806 -551.440123589014 -0.000000013105 -551.440123617810 -0.000000028796 -551.440123619510 -0.000000001700 -551.440123619752 -0.000000000242 -551.440123619758 -0.000000000007 -551.440123619769 -0.000000000011 -551.440123620 17 5.496719287176e+02 -2.620097477884e+03 8.524068029228e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214987. IVT= 74332 IEndB= 74332 NGot= 2818572288 MDV= 2777587422 LenX= 2777587422 LenY= 2777569025 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.53025446e-01 -8.10822929e-01 6.23443685e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.036460161 -0.064035257 -0.014816775 -0.012717504 0.036342415 -0.050959249 -0.008398589 0.008361309 0.004675586 0.016666096 0.041988275 0.006821539 0.002437139 -0.025958559 0.027431633 0.024219021 0.037451999 0.008006388 0.015384192 -0.037315690 0.019257177 -0.008105837 -0.020564039 -0.007213944 -0.020083350 0.009198143 0.002847429 -0.000466355 -0.015893691 0.001040253 0.010970537 -0.007490605 -0.002914164 0.012679790 0.017423466 -0.001306631 0.007114759 0.003133061 -0.005391376 -0.010907548 0.004936781 0.004412307 -0.005969126 0.005864652 0.007705267 0.002805131 0.010333021 0.004043687 -0.002118630 -0.005762102 -0.000105958 0.006430657 -0.001942041 -0.001773193 0.006519778 0.003928862 -0.001759978 0.064035257 0.018762249 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -551.481368046279 -551.481445587090 -0.000077540811 -551.481421778017 0.000023809073 -551.481451921595 -0.000030143578 -551.481452777224 -0.000000855629 -551.481452805897 -0.000000028673 -551.481452817711 -0.000000011813 -551.481452818001 -0.000000000290 -551.481452818033 -0.000000000032 -551.481452818037 -0.000000000004 -551.481452818 10 5.490079519438e+02 -2.602199804283e+03 8.439690098905e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214987. IVT= 74332 IEndB= 74332 NGot= 2818572288 MDV= 2777587422 LenX= 2777587422 LenY= 2777569025 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.802727 -18.792498 -14.020484 -9.984734 -9.976297 -9.972446 -9.972110 -9.968378 -9.956262 -9.955064 -9.944426 -9.938573 -0.984608 -0.970365 -0.887521 -0.767055 -0.741638 -0.681241 -0.643309 -0.615322 -0.574551 -0.557125 -0.537972 -0.478936 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2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 1 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13282 0.85880 0.99103 0.94515 1.02798 0.95094 1.29430 0.33629 0.28754 0.40120 1.13279 0.85887 0.98375 0.96643 1.05043 1.16458 1.07321 0.31251 0.37465 0.35439 1.15979 0.83027 0.89136 0.75857 0.92597 1.16782 0.82042 -0.10506 0.29040 0.26580 1.17439 0.81397 0.75055 0.58452 0.86794 0.75727 0.94276 0.12512 0.04173 0.11192 1.17446 0.81402 0.76257 0.57224 0.92200 0.80031 0.82163 0.12041 0.03304 0.10226 1.17429 0.81403 0.73936 0.60896 0.85938 0.82767 0.90614 0.08425 0.11583 0.13236 1.17444 0.81399 0.75762 0.59199 0.85406 0.90773 0.79221 -0.01622 0.16665 0.11000 1.17441 0.81388 0.75712 0.41959 0.90702 0.89451 0.77821 -0.14642 -0.10730 0.19234 1.17443 0.81395 0.76386 0.41804 0.87687 0.89183 0.78186 0.00044 0.09704 0.23220 1.17440 0.81406 0.75667 0.54109 0.90773 0.95392 0.74826 0.02210 0.20162 0.21968 1.17441 0.81414 0.75907 0.50773 0.93385 0.91939 0.75382 0.09927 -0.04340 0.23576 1.17443 0.81417 0.76980 0.49950 0.90199 0.92385 0.75456 0.14416 0.15646 0.21664 0.50706 0.22505 0.51159 0.22923 0.51053 0.23934 0.51208 0.22402 0.51282 0.21932 0.51261 0.25158 0.51539 0.23550 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N C C C C C C C C C H H H H H H H -0.226036 -0.271620 -0.005334 -0.170167 -0.122949 -0.262271 -0.152469 0.316635 -0.050521 -0.339535 -0.154046 -0.355571 0.267893 0.259175 0.250138 0.263899 0.267858 0.235813 0.249109 0.00000 8.92322002e-01 -5.28033245e-01 7.72040440e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2681 -1.3421 1.9623 3.2857 -62.2818 -77.1574 -68.2004 -7.7033 -5.8364 3.1058 6.9314 -7.9442 1.0128 -7.7033 -5.8364 3.1058 37.3169 -0.9345 2.1665 23.9103 9.7744 1.5583 -6.4995 2.1323 9.3037 -4.6165 -1299.0395 -768.1996 -135.1301 -33.4071 -32.1259 -39.0924 6.1856 10.7067 -6.6337 -396.9520 -273.4299 -146.3577 11.0802 -19.3817 6.5477 0 -551.4814528 7.605E-9 3.184E-4 5.1533292,-5.9063278,0.7529986,-5.7272151,-4.3392054,2.3090588 C01 [X(C9H7N1O2)] 0.892322 -0.5280332 0.7720404 @ -0.000276727 -0.000497923 -0.000216839 0.000218501 -0.000293892 0.000701776 0.000192668 0.000120526 -0.000070756 -0.000468772 0.000703128 -0.000399896 0.000613193 0.000056212 -0.000285663 0.000837782 -0.000115295 0.000855312 -0.000832641 0.000084614 -0.000689449 -0.000310208 0.000158279 -0.000142729 -0.000145168 -0.000130635 0.000109707 0.000215916 -0.000289432 -0.000054385 -0.000029110 -0.000302841 -0.000093249 -0.000076380 0.000428419 0.000056967 0.000077689 0.000032379 -0.000050077 -0.000167643 -0.000046039 0.000073159 -0.000110789 0.000084402 0.000048878 0.000198471 0.000030913 0.000122645 -0.000075325 -0.000036088 0.000020526 0.000095343 -0.000015061 0.000052921 0.000043199 0.000028332 -0.000038847 154.10179999999997 AuxInfo=1/0/N:11,10,12,8,9,6,7,4,5,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,10.2/rA:19OON2CCCCC3C3C3C3C3HHHHHHH/rB:;;s1;s2s4;s1s4;s2s5;s6;s3s7s8;s8;s10;s3s11;s4;s5;s6;s7;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2158 CBGUSER 000154541 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C9H7NO2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 154.10179999999997 0 1 AuxInfo=1/0/N:11,10,12,8,9,6,7,4,5,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,10.2/rA:19OON2CCCCC3C3C3C3C3HHHHHHH/rB:;;s1;s2s4;s1s4;s2s5;s6;s3s7s8;s8;s10;s3s11;s4;s5;s6;s7;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5188.inp" -scrdir="/scratch/" chk=000154541-Freq.chk nprocshared=12 mem=21GB #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 000154541 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 14 12 12 12 12 12 12 12 12 12 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 (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| 0.000859 0.000320 0.016909 0.005363 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -8.123723e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 657.7413715530 134 316 134 42 42 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.10179999999997 AuxInfo=1/0/N:11,10,12,8,9,6,7,4,5,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,10.2/rA:19OON2CCCCC3C3C3C3C3HHHHHHH/rB:;;s1;s2s4;s1s4;s2s5;s6;s3s7s8;s8;s10;s3s11;s4;s5;s6;s7;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.964505 0.000000 5.037638 3.422465 0.000000 1.522037 2.444216 4.016273 0.000000 2.877240 1.503816 3.831404 1.529220 0.000000 1.528784 3.445470 3.682714 1.487542 2.452509 0.000000 3.757915 1.542241 2.452189 2.423669 1.524548 2.718847 0.000000 2.851987 3.531749 2.462107 2.422628 3.104383 1.502705 2.608571 0.000000 3.721077 2.637330 1.361367 2.702597 2.650394 2.382388 1.530143 1.452201 0.000000 3.812429 4.776806 2.855934 3.692916 4.498408 2.668956 3.878038 1.403910 2.460403 0.000000 5.126007 5.232395 2.448590 4.744721 5.282561 3.890298 4.313069 2.425116 2.783949 1.417539 0.000000 5.584853 4.640115 1.368412 4.830969 4.971068 4.238061 3.716674 2.773176 2.338506 2.437929 1.411468 0.000000 2.140464 2.387707 3.958785 1.098615 2.158250 2.201378 2.774760 2.609095 2.827308 3.678020 4.595924 4.673849 0.000000 3.393345 2.224747 4.739685 2.342855 1.094802 3.194197 2.309050 4.055469 3.607875 5.459241 6.273958 5.931747 3.086296 0.000000 2.127747 3.865408 4.032114 2.195427 2.639252 1.101297 2.875428 2.167735 2.785973 3.262587 4.401813 4.662160 3.133314 3.079133 0.000000 4.718321 2.192275 2.696328 3.444428 2.291606 3.619824 1.095209 3.446714 2.218755 4.609008 4.844784 4.028410 3.856149 2.687315 3.518715 0.000000 3.834565 5.605121 3.950048 4.124933 5.165499 2.994031 4.775904 2.172763 3.461283 1.094172 2.193079 3.439449 4.131213 6.076002 3.573930 5.557931 0.000000 5.982026 6.292107 3.424238 5.739609 6.360745 4.833175 5.405333 3.427225 3.877120 2.191968 1.094301 2.175503 5.538513 7.355211 5.337031 5.909076 2.546549 0.000000 6.671937 5.396918 2.090502 5.863619 5.891488 5.326264 4.542660 3.868223 3.308511 3.440073 2.186137 1.095448 5.652389 6.824531 5.713191 4.684472 4.361633 2.520271 0.000000 C9H7NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.10179999999997 AuxInfo=1/0/N:11,10,12,8,9,6,7,4,5,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,10.2/rA:19OON2CCCCC3C3C3C3C3HHHHHHH/rB:;;s1;s2s4;s1s4;s2s5;s6;s3s7s8;s8;s10;s3s11;s4;s5;s6;s7;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;; 1.6934011 0.8887032 0.6193215 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= 3741 NPrTT= 19579 LenC2= 3578 LenP2D= 13120. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 1.21D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 133 133 133 133 133 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -551.395661032423 -551.399752488989 -0.004091456566 -551.456395958085 -0.056643469096 -551.473110773215 -0.016714815131 -551.480460082679 -0.007349309464 -551.481524026530 -0.001063943851 -551.481545076151 -0.000021049621 -551.481553497172 -0.000008421020 -551.481456554757 0.000096942415 -551.481456527870 0.000000026887 -551.481456703096 -0.000000175226 -551.481456748682 -0.000000045586 -551.481456755266 -0.000000006584 -551.481456755579 -0.000000000314 -551.481456755614 -0.000000000034 -551.481456755615 -0.000000000001 -551.481456756 16 5.490079328919e+02 -2.602199735138e+03 8.439689739378e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42215743. IVT= 75088 IEndB= 75088 NGot= 2818572288 MDV= 2777586666 LenX= 2777586666 LenY= 2777568269 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 2818571960 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42146454. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 6.44D-15 1.67D-09 XBig12= 2.59D+02 5.87D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 6.44D-15 1.67D-09 XBig12= 8.91D+01 1.15D+00. 57 vectors produced by pass 2 Test12= 6.44D-15 1.67D-09 XBig12= 7.14D-01 8.28D-02. 57 vectors produced by pass 3 Test12= 6.44D-15 1.67D-09 XBig12= 4.24D-04 1.97D-03. 49 vectors produced by pass 4 Test12= 6.44D-15 1.67D-09 XBig12= 9.66D-08 2.83D-05. 5 vectors produced by pass 5 Test12= 6.44D-15 1.67D-09 XBig12= 8.86D-12 2.50D-07. 2 vectors produced by pass 6 Test12= 6.44D-15 1.67D-09 XBig12= 1.20D-15 3.05D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 284 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 100.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 136.911 0.050 105.281 3.248 -0.907 59.060 257.378 7.355 233.474 1.565 3.923 106.089 (Enter /mnt/data/applications/G09/g09/l716.exe) PT524.700S Fri Sep 1 03:17:54 2017 -18.80273 -18.79250 -14.02048 -9.98473 -9.97630 -9.97245 -9.97211 -9.96838 -9.95626 -9.95506 -9.94443 -9.93857 -0.98461 -0.97037 -0.88752 -0.76706 -0.74164 -0.68124 -0.64331 -0.61532 -0.57455 -0.55713 -0.53797 -0.47894 -0.47500 -0.46181 -0.44724 -0.43362 -0.40681 -0.38802 -0.38433 -0.37340 -0.36553 -0.35000 -0.34367 -0.30784 -0.28009 -0.26900 -0.24555 -0.23631 -0.22905 -0.21919 -0.09095 -0.07915 -0.02154 -0.00788 0.01817 0.02502 0.06887 0.08947 0.10298 0.10427 0.11088 0.12273 0.12786 0.14848 0.16988 0.17247 0.18580 0.19255 0.21755 0.22615 0.24263 0.24702 0.26129 0.27324 0.27916 0.29608 0.30542 0.30863 0.31635 0.32123 0.33395 0.33993 0.34586 0.35036 0.36129 0.37513 0.37895 0.38446 0.39430 0.41641 0.42022 0.44569 0.45417 0.47574 0.48818 0.51887 0.52970 0.54732 0.56456 0.57941 0.61647 0.63803 0.66359 0.66798 0.70482 0.71746 0.75817 0.78420 0.81316 0.85529 0.86647 0.87229 0.89525 0.91192 0.94697 0.95667 0.99281 1.00814 1.03048 1.08000 1.11512 1.15834 1.20312 1.22236 1.28694 1.31288 1.36320 1.44908 1.62078 1.64171 22.28229 22.43880 22.49185 22.54345 22.56723 22.59327 22.60934 22.62966 22.71565 31.51744 41.46669 41.48649 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N C C C C C C C C C H H H H H H H -0.226038 -0.271628 -0.005335 -0.170158 -0.122955 -0.262281 -0.152447 0.316610 -0.050502 -0.339534 -0.154042 -0.355571 0.267893 0.259176 0.250142 0.263890 0.267861 0.235813 0.249107 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N C C C C C C C C C -0.226038 -0.271628 -0.005335 0.097734 0.136221 -0.012138 0.111443 0.316610 -0.050502 -0.071673 0.081771 -0.106464 0.00000 -8.91759595e-01 5.01750336e-01 7.90028249e-01 1.36910766e+02 5.03469794e-02 1.05281091e+02 3.24768758e+00 -9.07478163e-01 5.90597929e+01 -8.5643 -1.8436 -0.0007 0.0004 0.0005 8.9063 111.4690 132.1527 226.8869 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 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|A|A|A 111.4657 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