Gaussian 09 GINC-KIMIK2022 CBGUSER 000020484 EM64L-G09RevD.01 26-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 166.06789999999995 0 1 AuxInfo=1/0/N:11,12,10,9,7,8,6,5,4,2,3,1/rA:25OOOOONCCCCCCHHHHHHHHHHHHH/rB:;;;;;s2;s1s3s7;s4s7;s5s9;s1s10;s6s8;s7;s9;s10;s11;s11;s12;s12;s2;s3;s4;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3852.inp" -scrdir="/scratch/" chk=000020484.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 000020484 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 16 16 16 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 1 1 1 1 1 1 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 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 R24 R25 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 9 9 10 10 11 11 12 12 8 11 7 20 8 21 9 22 10 23 12 24 25 8 9 13 12 10 14 11 15 16 17 18 19 1.4347 1.4313 1.4255 0.9717 1.4312 0.97 1.4249 0.972 1.4298 0.9722 1.4379 1.0176 1.0187 1.5414 1.5314 1.0977 1.53 1.5282 1.0962 1.5242 1.0954 1.095 1.0956 1.0954 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A37 A38 A39 A40 A41 A42 A43 A44 8 7 8 9 10 12 12 24 2 2 2 8 8 9 1 1 1 3 3 7 4 4 4 7 7 10 5 5 5 9 9 11 1 1 1 10 10 16 6 6 6 8 8 18 1 2 3 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 20 21 22 23 24 25 25 8 9 13 9 13 13 3 7 12 7 12 12 7 10 14 10 14 14 9 11 15 11 15 15 10 16 17 16 17 17 8 18 19 18 19 19 113.927 107.8685 108.6095 108.2483 107.4621 111.2929 110.7386 106.8555 109.5391 109.8859 107.3809 110.6033 110.5183 108.8533 111.3402 109.795 107.3142 109.2122 108.4036 110.76 110.4841 108.8693 106.68 110.4527 110.0735 110.2048 109.2442 108.4768 107.0651 110.6439 110.8565 110.4496 111.2631 106.5956 109.4839 110.0591 111.4196 107.8465 109.6432 108.6228 108.1719 110.3021 111.8202 108.1969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 11 11 11 8 8 8 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 2 2 2 9 9 9 13 13 13 2 2 2 8 8 8 13 13 13 1 1 1 3 3 3 7 7 7 4 4 4 7 7 7 14 14 14 5 5 5 9 9 9 15 15 15 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 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estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 150 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 25 25 25 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= 4851 NPrTT= 24601 LenC2= 4664 LenP2D= 16386. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.80D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00184 0.00607 0.00627 0.00671 0.01134 0.01209 0.01257 0.01368 0.02130 0.03121 0.03295 0.03432 0.04661 0.04722 0.04980 0.05057 0.05384 0.05543 0.05785 0.05921 0.06368 0.06434 0.06830 0.06894 0.07082 0.08907 0.10310 0.10486 0.11735 0.12025 0.12306 0.12829 0.14705 0.15740 0.15995 0.16046 0.16187 0.16685 0.16903 0.17692 0.18328 0.19459 0.20667 0.24313 0.27051 0.28667 0.29307 0.29886 0.32263 0.33534 0.34114 0.34133 0.34188 0.34221 0.34280 0.34332 0.35081 0.38364 0.39413 0.41029 0.41688 0.41993 0.43220 0.44705 0.45644 0.52402 0.52844 0.53368 0.55776 RFO step: Lambda=-1.28724848D-06. 1 2 3 0.00219107 0.00000462 0.00000000 0.00000408 0.00000102 0.00000102 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 A37 A38 A39 A40 A41 A42 A43 A44 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 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 2.81972 2.79083 2.78539 1.86802 2.70597 1.92624 2.77866 1.87677 2.77031 1.88220 2.80236 1.93295 1.93781 2.91967 2.90441 2.09748 2.92710 2.91460 2.09088 2.90224 2.10122 2.08081 2.09227 2.09165 2.08779 1.96260 1.91819 1.78376 1.85631 1.84219 2.00949 1.96822 1.96330 2.01182 1.83815 1.93519 1.89800 1.87325 1.90546 1.94745 1.84783 1.80923 1.92786 1.90213 2.02597 1.91974 1.85882 1.93705 1.92830 1.89308 1.92711 1.91532 1.90660 1.91746 1.93198 1.89553 1.89683 1.97839 1.83183 1.90883 1.91502 1.90532 1.92337 1.86351 1.99477 1.88501 1.90476 1.90555 1.90837 -0.99336 1.10477 -3.03782 -0.98062 -3.07018 1.14978 -1.41632 2.77502 0.71611 -1.52924 2.70349 0.45816 0.81758 2.90756 -1.27744 0.74667 2.86772 -1.33627 2.62681 -1.54849 0.57944 -1.37116 0.73671 2.86465 3.08674 -1.08557 1.09069 -1.13782 0.97306 -3.13386 0.92142 3.03229 -1.07462 -1.01199 -3.05919 1.10948 3.10558 1.05838 -1.05613 1.06684 -0.98036 -3.09488 1.39338 -0.77102 -2.85604 -0.68252 -2.84692 1.35124 -2.87192 1.24686 -0.83816 -0.86228 -2.96803 1.23406 1.22213 -0.88362 -2.96471 -2.96687 1.21056 -0.87053 -1.27230 0.76909 2.87853 0.83862 2.88002 -1.29373 2.91893 -1.32286 0.78658 0.00008 0.00000 0.00001 0.00007 0.00044 -0.00042 0.00011 -0.00013 0.00005 -0.00012 -0.00012 0.00009 0.00005 -0.00009 0.00008 0.00003 0.00003 -0.00003 -0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00006 0.00001 -0.00003 -0.00005 0.00005 0.00018 0.00007 -0.00001 0.00003 -0.00002 -0.00006 0.00003 0.00003 0.00002 0.00000 0.00000 -0.00001 0.00003 -0.00003 -0.00011 0.00008 0.00004 0.00007 -0.00001 -0.00004 0.00000 -0.00007 0.00005 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00003 0.00004 -0.00001 0.00000 0.00000 -0.00005 0.00003 0.00013 -0.00003 -0.00001 -0.00004 -0.00004 0.00000 0.00008 -0.00004 0.00001 0.00005 0.00004 0.00001 -0.00001 -0.00002 -0.00004 0.00000 0.00004 0.00001 -0.00001 0.00002 0.00005 -0.00001 0.00000 -0.00002 0.00001 0.00003 0.00000 0.00001 0.00003 0.00000 0.00001 -0.00005 0.00000 0.00002 -0.00004 0.00001 0.00002 -0.00004 0.00002 -0.00003 -0.00006 -0.00008 0.00002 -0.00001 -0.00003 0.00001 -0.00002 -0.00003 -0.00001 -0.00002 0.00003 -0.00002 -0.00003 0.00002 0.00003 0.00001 0.00006 -0.00004 -0.00004 -0.00001 0.00003 0.00004 0.00006 -0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00033 -0.00002 0.00022 0.00017 0.00074 -0.00056 0.00011 0.00013 0.00008 -0.00016 -0.00019 0.00035 0.00024 -0.00023 0.00071 0.00007 -0.00015 0.00037 -0.00009 0.00016 -0.00003 0.00001 0.00011 0.00022 0.00009 -0.00024 -0.00041 0.00027 0.00062 0.00030 -0.00047 -0.00047 -0.00001 -0.00076 0.00013 0.00030 0.00042 -0.00004 -0.00001 -0.00042 0.00030 0.00012 -0.00040 -0.00023 0.00064 0.00023 -0.00002 -0.00058 0.00033 -0.00080 0.00087 -0.00014 0.00022 0.00014 0.00031 -0.00009 -0.00046 0.00034 0.00001 0.00012 0.00026 -0.00073 0.00004 -0.00007 0.00056 0.00030 0.00004 -0.00075 -0.00014 0.00069 0.00016 0.00109 -0.00006 -0.00057 -0.00067 -0.00477 -0.00494 -0.00516 0.00186 0.00200 0.00164 0.00034 0.00085 0.00156 -0.00100 -0.00056 -0.00089 0.00376 0.00410 0.00452 0.00283 0.00317 0.00359 0.00053 -0.00002 -0.00016 0.00051 -0.00003 -0.00017 0.00070 0.00016 0.00001 -0.00181 -0.00213 -0.00289 -0.00121 -0.00153 -0.00229 -0.00139 -0.00171 -0.00247 -0.00249 -0.00315 -0.00256 -0.00196 -0.00262 -0.00203 -0.00172 -0.00238 -0.00179 0.00158 0.00119 0.00162 0.00202 0.00164 0.00206 0.00181 0.00142 0.00184 -0.00078 -0.00039 -0.00064 -0.00061 -0.00022 -0.00046 -0.00082 -0.00042 -0.00067 -0.00010 -0.00010 0.00005 0.00000 0.00072 -0.00073 0.00002 -0.00029 -0.00016 -0.00006 -0.00052 -0.00013 -0.00008 -0.00051 -0.00027 0.00001 -0.00011 -0.00026 -0.00001 -0.00005 0.00003 -0.00001 -0.00004 0.00013 -0.00002 -0.00005 -0.00023 0.00037 0.00028 0.00021 0.00036 0.00044 0.00012 -0.00041 0.00019 0.00008 -0.00027 0.00030 0.00012 -0.00011 0.00006 0.00009 -0.00076 0.00075 -0.00002 0.00010 -0.00004 0.00006 -0.00002 -0.00016 0.00008 -0.00016 -0.00024 0.00028 0.00000 0.00021 -0.00008 0.00010 0.00000 -0.00008 -0.00027 0.00013 0.00011 0.00057 -0.00021 0.00027 -0.00004 -0.00020 -0.00038 0.00096 0.00002 0.00007 0.00058 0.00085 0.00076 -0.00211 -0.00166 -0.00195 -0.00019 0.00029 0.00031 0.00200 0.00201 0.00211 -0.00115 -0.00141 -0.00148 0.00032 0.00055 0.00012 0.00128 0.00151 0.00108 -0.00031 -0.00082 -0.00045 -0.00052 -0.00103 -0.00066 -0.00036 -0.00087 -0.00050 -0.00002 -0.00002 0.00000 0.00051 0.00052 0.00054 0.00024 0.00024 0.00026 -0.00098 -0.00105 -0.00046 -0.00126 -0.00133 -0.00073 -0.00085 -0.00093 -0.00033 -0.00055 -0.00015 -0.00018 -0.00047 -0.00007 -0.00009 -0.00063 -0.00023 -0.00026 -0.00010 -0.00021 -0.00017 -0.00045 -0.00057 -0.00052 -0.00025 -0.00036 -0.00031 0.00022 -0.00012 0.00028 0.00017 0.00146 -0.00129 0.00013 -0.00015 -0.00008 -0.00022 -0.00071 0.00022 0.00016 -0.00075 0.00043 0.00008 -0.00027 0.00012 -0.00011 0.00011 0.00000 -0.00001 0.00007 0.00035 0.00007 -0.00030 -0.00064 0.00063 0.00091 0.00051 -0.00011 -0.00003 0.00011 -0.00118 0.00033 0.00038 0.00016 0.00026 0.00010 -0.00053 0.00036 0.00021 -0.00116 0.00052 0.00062 0.00032 -0.00006 -0.00052 0.00031 -0.00096 0.00094 -0.00030 -0.00001 0.00042 0.00031 0.00012 -0.00054 0.00045 0.00001 0.00003 -0.00002 -0.00060 0.00015 0.00050 0.00035 0.00057 0.00000 -0.00095 -0.00051 0.00165 0.00018 0.00116 0.00052 0.00028 0.00009 -0.00688 -0.00661 -0.00711 0.00168 0.00229 0.00195 0.00234 0.00286 0.00366 -0.00215 -0.00196 -0.00238 0.00408 0.00465 0.00464 0.00411 0.00468 0.00467 0.00022 -0.00083 -0.00062 0.00000 -0.00105 -0.00084 0.00034 -0.00071 -0.00049 -0.00183 -0.00214 -0.00288 -0.00070 -0.00101 -0.00175 -0.00116 -0.00147 -0.00221 -0.00347 -0.00420 -0.00301 -0.00322 -0.00395 -0.00276 -0.00257 -0.00330 -0.00212 0.00103 0.00104 0.00144 0.00156 0.00157 0.00197 0.00117 0.00118 0.00158 -0.00089 -0.00061 -0.00080 -0.00107 -0.00079 -0.00098 -0.00107 -0.00079 -0.00098 2.81994 2.79071 2.78567 1.86819 2.70743 1.92495 2.77880 1.87662 2.77023 1.88197 2.80165 1.93317 1.93797 2.91893 2.90484 2.09756 2.92683 2.91471 2.09077 2.90235 2.10122 2.08080 2.09235 2.09201 2.08786 1.96230 1.91755 1.78440 1.85722 1.84270 2.00938 1.96819 1.96341 2.01064 1.83848 1.93556 1.89816 1.87351 1.90556 1.94692 1.84819 1.80944 1.92670 1.90265 2.02659 1.92006 1.85875 1.93652 1.92862 1.89212 1.92806 1.91503 1.90659 1.91788 1.93229 1.89565 1.89629 1.97884 1.83184 1.90887 1.91500 1.90473 1.92352 1.86401 1.99512 1.88558 1.90476 1.90460 1.90786 -0.99171 1.10496 -3.03665 -0.98010 -3.06990 1.14987 -1.42319 2.76841 0.70900 -1.52757 2.70578 0.46010 0.81992 2.91041 -1.27377 0.74452 2.86576 -1.33865 2.63090 -1.54384 0.58408 -1.36705 0.74139 2.86932 3.08696 -1.08641 1.09008 -1.13782 0.97200 -3.13470 0.92176 3.03159 -1.07511 -1.01382 -3.06133 1.10660 3.10488 1.05737 -1.05789 1.06568 -0.98183 -3.09708 1.38992 -0.77522 -2.85905 -0.68574 -2.85087 1.34848 -2.87450 1.24356 -0.84028 -0.86125 -2.96699 1.23550 1.22369 -0.88205 -2.96274 -2.96570 1.21174 -0.86895 -1.27319 0.76849 2.87772 0.83756 2.87923 -1.29471 2.91787 -1.32365 0.78559 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000442 0.000069 0.009672 0.002191 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.919646e-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 R23 R24 R25 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 9 9 10 10 11 11 12 12 8 11 7 20 8 21 9 22 10 23 12 24 25 8 9 13 12 10 14 11 15 16 17 18 19 1.4921 1.4768 1.474 0.9885 1.4319 1.0193 1.4704 0.9931 1.466 0.996 1.4829 1.0229 1.0254 1.545 1.5369 1.1099 1.549 1.5423 1.1064 1.5358 1.1119 1.1011 1.1072 1.1069 1.1048 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-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 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 A37 A38 A39 A40 A41 A42 A43 A44 8 7 8 9 10 12 12 24 2 2 2 8 8 9 1 1 1 3 3 7 4 4 4 7 7 10 5 5 5 9 9 11 1 1 1 10 10 16 6 6 6 8 8 18 1 2 3 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 20 21 22 23 24 25 25 8 9 13 9 13 13 3 7 12 7 12 12 7 10 14 10 14 14 9 11 15 11 15 15 10 16 17 16 17 17 8 18 19 18 19 19 112.4485 109.9042 102.202 106.3589 105.5498 115.1354 112.7704 112.489 115.2687 105.3184 110.878 108.7476 107.3294 109.1746 111.5805 105.8728 103.661 110.458 108.9839 116.0796 109.993 106.5023 110.9846 110.4837 108.4657 110.4153 109.7399 109.2402 109.8623 110.6942 108.606 108.6806 113.3534 104.9563 109.368 109.7226 109.167 110.2008 106.7712 114.2921 108.0033 109.1346 109.1801 109.3416 -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 = 0.0|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 11 11 11 8 8 8 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 2 2 2 9 9 9 13 13 13 2 2 2 8 8 8 13 13 13 1 1 1 3 3 3 7 7 7 4 4 4 7 7 7 14 14 14 5 5 5 9 9 9 15 15 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 8 8 8 11 11 11 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 3 7 12 10 16 17 8 9 13 1 7 12 7 10 14 9 11 15 8 18 19 8 18 19 1 3 12 1 3 12 1 3 12 4 10 14 4 10 14 4 10 14 6 18 19 6 18 19 6 18 19 5 11 15 5 11 15 5 11 15 1 16 17 1 16 17 1 16 -56.9154 63.2989 -174.054 -56.1853 -175.9085 65.8777 -81.149 158.9968 41.0303 -87.6193 154.8985 26.2504 46.844 166.5908 -73.1918 42.7813 164.3081 -76.5626 150.5054 -88.7222 33.1996 -78.5619 42.2105 164.1323 176.857 -62.1987 62.4922 -65.1921 55.7521 -179.557 52.7934 173.7377 -61.5714 -57.9829 -175.2788 63.5684 177.9368 60.641 -60.5119 61.1254 -56.1705 -177.3233 79.835 -44.176 -163.639 -39.1055 -163.1165 77.4205 -164.5491 71.4398 -48.0231 -49.4052 -170.0558 70.7063 70.023 -50.6276 -169.8655 -169.9892 69.3602 -49.8777 -72.8977 44.0656 164.9274 48.0496 165.0129 -74.1253 167.2425 -75.7942 -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|-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|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-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 0 0 0 166.06789999999995 AuxInfo=1/0/N:11,12,10,9,7,8,6,5,4,2,3,1/rA:25OOOOONCCCCCCHHHHHHHHHHHHH/rB:;;;;;s2;s1s3s7;s4s7;s5s9;s1s10;s6s8;s7;s9;s10;s11;s11;s12;s12;s2;s3;s4;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.676729 0.000000 2.366609 2.777758 0.000000 4.150794 2.902326 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-13.3462 11.5590 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.06789999999995 AuxInfo=1/0/N:11,12,10,9,7,8,6,5,4,2,3,1/rA:25OOOOONCCCCCCHHHHHHHHHHHHH/rB:;;;;;s2;s1s3s7;s4s7;s5s9;s1s10;s6s8;s7;s9;s10;s11;s11;s12;s12;s2;s3;s4;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.784879 0.000000 2.418396 3.010403 0.000000 4.206144 2.783494 4.236637 0.000000 3.071276 4.290082 4.576207 2.718025 0.000000 2.969361 4.383170 2.613875 6.221545 5.900316 0.000000 2.423758 1.473965 2.446240 2.463668 3.041659 3.846410 0.000000 1.492129 2.550270 1.431938 3.810918 3.710409 2.433925 1.545024 0.000000 2.900610 2.394105 2.858218 1.470405 2.460744 4.917519 1.536946 2.505137 0.000000 2.517526 3.779407 3.442412 2.414392 1.465985 5.221562 2.529838 2.962576 1.542339 0.000000 1.476844 4.285250 2.884859 3.782281 2.447781 4.232519 2.896948 2.467884 2.532117 1.535800 0.000000 2.391115 3.186091 2.427500 5.083145 4.880475 1.482945 2.624982 1.548955 3.937182 4.399285 3.752433 0.000000 2.561035 2.137900 3.375601 2.718406 2.668877 4.237510 1.109938 2.154221 2.171353 2.731235 3.152228 2.861962 0.000000 3.320348 2.641577 2.480390 2.133440 3.416181 4.923110 2.159554 2.722794 1.106445 2.189423 2.862697 4.187060 3.077309 0.000000 3.445437 4.559968 4.064926 2.733966 2.119700 6.081606 3.478436 3.890478 2.170141 1.111917 2.165400 5.387435 3.783769 2.447398 0.000000 2.057402 5.264339 3.892124 4.549527 2.577357 4.839953 3.821515 3.375317 3.472723 2.170833 1.101116 4.447121 3.837512 3.897738 2.602229 0.000000 2.119307 4.609952 2.597780 4.221092 3.388316 4.259564 3.404287 2.764393 2.885274 2.168203 1.107184 4.080799 3.936850 2.779576 2.394631 1.811153 0.000000 2.479399 3.695454 3.360011 5.337794 4.715994 2.185123 2.967943 2.179072 4.316702 4.561305 3.928062 1.106855 2.773628 4.800976 5.626609 4.410387 4.495709 0.000000 3.349884 2.801941 2.821440 5.184796 5.475766 2.105346 2.791356 2.178148 4.219046 5.000261 4.601933 1.104812 3.096807 4.405691 5.973155 5.394058 4.888014 1.804374 0.000000 4.153700 0.988512 3.579517 3.545899 4.808455 4.364954 2.035146 2.918457 3.247577 4.504846 4.900072 3.073777 2.313402 3.602624 5.380900 5.807414 5.319452 3.438342 2.458691 0.000000 2.761574 3.723725 1.019322 5.225730 5.366515 1.883094 3.238026 1.925219 3.844799 4.303599 3.478739 2.268992 4.045093 3.495767 4.944703 4.349978 3.137882 3.271811 2.706737 4.106329 0.000000 4.658601 2.270992 4.353359 0.993146 3.559529 6.261074 2.507943 3.965280 1.992747 3.259590 4.478442 5.066259 2.831529 2.452110 3.659699 5.329199 4.869205 5.382625 4.953310 2.972471 5.306576 0.000000 3.827565 4.138470 5.006764 2.150490 0.996015 6.482312 3.150631 4.170234 2.462430 1.980913 3.273506 5.337047 2.752339 3.464194 2.450183 3.540153 4.115636 5.204445 5.763799 4.656970 5.875942 2.968750 0.000000 3.971250 4.913293 3.408498 7.022930 6.848340 1.022875 4.613141 3.322345 5.778618 6.197428 5.252550 2.129321 4.985779 5.745762 7.064635 5.855182 5.253889 2.731969 2.331472 4.749188 2.593465 6.958254 7.385499 0.000000 2.816232 5.097484 3.077304 6.602145 5.865216 1.025444 4.310496 2.819798 5.243171 5.246791 4.039213 2.104230 4.585095 5.308266 6.074613 4.438649 4.080497 2.439631 2.973792 5.135724 2.377823 6.779285 6.570985 1.703006 0.000000 1.4455721 0.7369220 0.5814792 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= 144 144 144 144 144 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 4851 NPrTT= 24601 LenC2= 4644 LenP2D= 16235. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 2.27D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 144 144 144 144 145 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -666.175230218958 -666.208625545719 -0.033395326761 -666.440701695980 -0.232076150261 -666.447042246843 -0.006340550863 -666.450097641792 -0.003055394949 -666.450258100176 -0.000160458384 -666.450265796654 -0.000007696479 -666.450267169673 -0.000001373018 -666.450267453815 -0.000000284142 -666.450267641912 -0.000000188097 -666.450267629967 0.000000011945 -666.450267662894 -0.000000032927 -666.450267663568 -0.000000000674 -666.450267663598 -0.000000000031 -666.450267663622 -0.000000000023 -666.450267664 15 6.644925752273e+02 -3.264197673907e+03 1.083456061771e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255034. IVT= 84300 IEndB= 84300 NGot= 939524096 MDV= 881857251 LenX= 881857251 LenY= 881835494 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.44744995e-02 4.65192883e-01 -9.80537130e-02 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 8 8 8 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.020506979 0.012365721 -0.016455390 -0.010347112 -0.020859166 0.015565688 -0.027775224 -0.011088995 0.014491562 -0.024976495 -0.016012753 0.010770813 0.009010202 0.013246460 -0.026420584 0.022608108 0.010448107 0.008837242 0.000152774 0.006192568 0.012637214 -0.005906708 -0.018747627 -0.013817739 0.011612819 0.000062488 0.007235125 0.008720641 0.005131233 0.017023658 -0.012908942 0.009768846 0.005402017 -0.005469441 0.005519421 -0.012600841 0.000993335 0.013922987 -0.008960146 0.001505092 -0.002607340 0.002956058 -0.003315896 -0.001310760 0.013286434 0.000144281 0.004044012 -0.003491578 -0.002398154 -0.003657079 0.008764792 -0.004286904 0.000746326 -0.006098654 -0.002028482 -0.006362625 0.002149278 0.009717764 -0.009493067 -0.009191351 0.017563099 0.008679898 0.004451607 -0.000415221 -0.003601160 -0.018598896 -0.016631715 -0.002939207 -0.005149068 0.015017546 -0.006492382 0.004590575 -0.001092345 0.013044093 -0.007377817 0.027775224 0.011441239 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -666.493177812478 -666.493263850405 -0.000086037927 -666.493263528007 0.000000322399 -666.493356028348 -0.000092500342 -666.493355943469 0.000000084880 -666.493356186016 -0.000000242547 -666.493356199503 -0.000000013488 -666.493356202535 -0.000000003032 -666.493356202633 -0.000000000098 -666.493356202650 -0.000000000018 -666.493356203 10 6.635464074755e+02 -3.235434778399e+03 1.070238621886e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255034. IVT= 84300 IEndB= 84300 NGot= 939524096 MDV= 881857251 LenX= 881857251 LenY= 881835494 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= 10731 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 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 -18.779729 -18.761989 -18.760118 -18.750405 -18.743381 -14.009752 -9.999271 -9.958202 -9.949971 -9.948042 -9.943356 -9.935948 -0.968899 -0.947554 -0.931692 -0.908783 -0.897123 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6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 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 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|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|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13243 0.85928 0.94554 0.92161 1.12688 1.02515 1.24873 0.32959 0.24860 0.43536 1.13235 0.85946 0.94272 0.92600 1.25207 1.00108 1.18405 0.47415 0.29969 0.38872 1.13233 0.85941 0.94180 0.92274 1.11798 1.30201 1.02890 0.32958 0.51435 0.30079 1.13232 0.85950 0.94032 0.91827 1.11179 1.03226 1.30062 0.41406 0.26657 0.50339 1.13235 0.85947 0.94406 0.92121 1.20100 1.18843 1.04984 0.40637 0.42046 0.32863 1.15928 0.83125 0.82496 0.78216 0.95657 0.97432 1.15305 0.24197 0.20605 0.51296 1.17441 0.81397 0.73903 0.58044 0.90534 0.70183 0.95278 0.10442 0.00369 0.21740 1.17459 0.81385 0.76001 0.42598 0.92192 0.75105 0.77145 0.02257 0.06633 -0.01370 1.17441 0.81400 0.73983 0.56482 0.76487 0.86136 0.93211 0.04247 0.06806 0.20523 1.17444 0.81407 0.74316 0.55230 0.90375 0.87986 0.76862 0.13999 0.07442 0.02513 1.17439 0.81412 0.74518 0.61403 0.76425 0.92139 0.91041 0.06374 0.15907 0.17365 1.17430 0.81418 0.72869 0.65197 0.82015 0.92734 0.89140 0.08906 0.21867 0.17254 0.50872 0.23951 0.51088 0.21786 0.51430 0.27334 0.51234 0.25134 0.51048 0.27666 0.51113 0.24552 0.51395 0.27207 0.48866 0.16575 0.45352 0.16175 0.47499 0.15885 0.47593 0.16254 0.49887 0.19907 0.49434 0.19202 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 23 24 25 O O O O O N C C C C C C H H H H H H H H H H H H H -0.273179 -0.460276 -0.449876 -0.479118 -0.451817 -0.642553 -0.193325 0.305947 -0.167168 -0.075747 -0.340218 -0.488299 0.251770 0.271263 0.212365 0.236322 0.212863 0.243351 0.213981 0.345596 0.384728 0.366151 0.361527 0.302067 0.313646 0.00000 1.65204054e+00 -5.91091231e-01 -5.21563457e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1991 -1.5024 -1.3257 4.6526 -61.4749 -71.2151 -72.1311 0.8675 -4.4291 10.6917 6.7988 -2.9414 -3.8574 0.8675 -4.4291 10.6917 86.5895 -21.0218 -3.4343 9.9652 -6.8502 -1.7512 0.0186 -10.8558 -2.9072 -3.7152 -1299.5507 -648.7474 -280.1433 24.6779 -17.6805 37.4842 26.8865 -34.6399 -9.6381 -351.9593 -295.1659 -159.2183 13.8592 -30.4379 8.6612 0 -666.4933562 7.953E-9 1.368E-4 5.0547611,-2.1868595,-2.8679016,0.6449561,-3.2929114,7.9489976 C01 [X(C6H13N1O5)] 1.6520405 -0.5910912 -0.5215635 @ 0.000023011 0.000097268 0.000029054 0.000067441 0.000002091 0.000162912 0.000370203 -0.000005051 0.000463563 0.000046180 -0.000188262 0.000009727 -0.000093606 -0.000103532 -0.000031027 -0.000141535 -0.000092656 -0.000117328 0.000051130 0.000018501 0.000127223 -0.000044043 -0.000118411 -0.000640389 -0.000071490 0.000278586 -0.000014259 -0.000017407 -0.000037742 0.000083856 0.000024212 0.000056902 -0.000026889 0.000132439 0.000102387 0.000252387 0.000002189 0.000004634 -0.000029116 0.000015688 -0.000112099 -0.000058626 0.000057183 0.000024101 0.000040948 0.000000688 -0.000010854 -0.000026497 -0.000001920 -0.000021022 0.000002335 0.000001042 -0.000018172 -0.000071911 -0.000043558 -0.000021388 -0.000045165 -0.000009339 -0.000005152 -0.000078265 -0.000413622 -0.000061217 -0.000021853 -0.000139043 0.000103273 0.000029210 0.000083587 0.000104408 -0.000005866 0.000086161 -0.000033464 -0.000042884 0.000014408 0.000036870 0.000008859 166.06789999999995 AuxInfo=1/0/N:11,12,10,9,7,8,6,5,4,2,3,1/rA:25OOOOONCCCCCCHHHHHHHHHHHHH/rB:;;;;;s2;s1s3s7;s4s7;s5s9;s1s10;s6s8;s7;s9;s10;s11;s11;s12;s12;s2;s3;s4;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000020484 EM64L-G09RevD.01 26-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C6H13NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 166.06789999999995 0 1 AuxInfo=1/0/N:11,12,10,9,7,8,6,5,4,2,3,1/rA:25OOOOONCCCCCCHHHHHHHHHHHHH/rB:;;;;;s2;s1s3s7;s4s7;s5s9;s1s10;s6s8;s7;s9;s10;s11;s11;s12;s12;s2;s3;s4;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4728.inp" -scrdir="/scratch/" chk=000020484-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 000020484 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 16 16 16 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 1 1 1 1 1 1 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 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| 0.000602 0.000135 0.015882 0.005292 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.036692e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 835.1564043523 146 340 146 48 48 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 25 25 25 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 0 0 0 166.06789999999995 AuxInfo=1/0/N:11,12,10,9,7,8,6,5,4,2,3,1/rA:25OOOOONCCCCCCHHHHHHHHHHHHH/rB:;;;;;s2;s1s3s7;s4s7;s5s9;s1s10;s6s8;s7;s9;s10;s11;s11;s12;s12;s2;s3;s4;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.784879 0.000000 2.418396 3.010403 0.000000 4.206144 2.783494 4.236638 0.000000 3.071276 4.290083 4.576207 2.718025 0.000000 2.969361 4.383170 2.613876 6.221545 5.900316 0.000000 2.423759 1.473965 2.446239 2.463669 3.041660 3.846409 0.000000 1.492130 2.550269 1.431938 3.810918 3.710409 2.433926 1.545023 0.000000 2.900610 2.394104 2.858218 1.470405 2.460744 4.917519 1.536946 2.505136 0.000000 2.517525 3.779407 3.442412 2.414392 1.465985 5.221562 2.529838 2.962576 1.542340 0.000000 1.476844 4.285250 2.884859 3.782280 2.447781 4.232519 2.896947 2.467884 2.532117 1.535799 0.000000 2.391115 3.186091 2.427500 5.083145 4.880475 1.482945 2.624982 1.548955 3.937182 4.399285 3.752433 0.000000 2.561035 2.137900 3.375601 2.718406 2.668878 4.237510 1.109939 2.154221 2.171353 2.731235 3.152228 2.861962 0.000000 3.320348 2.641577 2.480390 2.133440 3.416181 4.923111 2.159554 2.722794 1.106446 2.189423 2.862697 4.187061 3.077309 0.000000 3.445437 4.559967 4.064925 2.733966 2.119701 6.081605 3.478435 3.890477 2.170141 1.111917 2.165400 5.387435 3.783769 2.447397 0.000000 2.057401 5.264339 3.892124 4.549528 2.577356 4.839953 3.821515 3.375318 3.472724 2.170833 1.101116 4.447121 3.837512 3.897738 2.602229 0.000000 2.119307 4.609952 2.597780 4.221092 3.388316 4.259564 3.404287 2.764393 2.885275 2.168203 1.107185 4.080799 3.936850 2.779576 2.394630 1.811154 0.000000 2.479399 3.695453 3.360011 5.337794 4.715994 2.185123 2.967943 2.179072 4.316701 4.561305 3.928062 1.106855 2.773628 4.800976 5.626609 4.410386 4.495709 0.000000 3.349885 2.801941 2.821441 5.184797 5.475766 2.105347 2.791355 2.178149 4.219045 5.000261 4.601933 1.104812 3.096807 4.405691 5.973155 5.394058 4.888015 1.804374 0.000000 4.153700 0.988512 3.579517 3.545899 4.808455 4.364954 2.035145 2.918457 3.247576 4.504845 4.900071 3.073778 2.313401 3.602623 5.380899 5.807414 5.319452 3.438341 2.458691 0.000000 2.761573 3.723725 1.019322 5.225730 5.366514 1.883094 3.238025 1.925219 3.844798 4.303599 3.478738 2.268992 4.045092 3.495768 4.944702 4.349978 3.137881 3.271811 2.706737 4.106328 0.000000 4.658601 2.270991 4.353359 0.993146 3.559529 6.261074 2.507943 3.965280 1.992746 3.259591 4.478442 5.066259 2.831529 2.452110 3.659699 5.329200 4.869205 5.382624 4.953310 2.972470 5.306576 0.000000 3.827564 4.138469 5.006764 2.150490 0.996016 6.482312 3.150631 4.170233 2.462430 1.980913 3.273505 5.337047 2.752339 3.464193 2.450183 3.540153 4.115635 5.204444 5.763799 4.656969 5.875941 2.968750 0.000000 3.971250 4.913293 3.408498 7.022930 6.848339 1.022875 4.613140 3.322345 5.778617 6.197427 5.252550 2.129320 4.985778 5.745763 7.064635 5.855182 5.253889 2.731969 2.331472 4.749188 2.593465 6.958253 7.385498 0.000000 2.816233 5.097484 3.077304 6.602145 5.865216 1.025444 4.310496 2.819799 5.243171 5.246791 4.039214 2.104230 4.585095 5.308267 6.074612 4.438649 4.080498 2.439631 2.973792 5.135724 2.377823 6.779285 6.570985 1.703006 0.000000 C6H13NO5 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 0 0 0 166.06789999999995 AuxInfo=1/0/N:11,12,10,9,7,8,6,5,4,2,3,1/rA:25OOOOONCCCCCCHHHHHHHHHHHHH/rB:;;;;;s2;s1s3s7;s4s7;s5s9;s1s10;s6s8;s7;s9;s10;s11;s11;s12;s12;s2;s3;s4;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.4455721 0.7369220 0.5814792 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= 4851 NPrTT= 24601 LenC2= 4644 LenP2D= 16235. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 2.27D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 145 145 145 145 145 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -666.253682014409 -666.275326875776 -0.021644861367 -666.482193073731 -0.206866197955 -666.490164768638 -0.007971694907 -666.493264677622 -0.003099908984 -666.493404264022 -0.000139586400 -666.493414404234 -0.000010140213 -666.493416715584 -0.000002311349 -666.493386672604 0.000030042979 -666.493386831490 -0.000000158886 -666.493386819878 0.000000011612 -666.493386842992 -0.000000023114 -666.493386843566 -0.000000000574 -666.493386843599 -0.000000000033 -666.493386843612 -0.000000000013 -666.493386844 15 6.635462970530e+02 -3.235434502587e+03 1.070238414338e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255278. IVT= 84544 IEndB= 84544 NGot= 939524096 MDV= 881857007 LenX= 881857007 LenY= 881835250 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= 10731 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59178135. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 6.03D-15 1.28D-09 XBig12= 7.67D+01 1.41D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 6.03D-15 1.28D-09 XBig12= 9.69D+00 3.82D-01. 75 vectors produced by pass 2 Test12= 6.03D-15 1.28D-09 XBig12= 1.98D-02 1.33D-02. 75 vectors produced by pass 3 Test12= 6.03D-15 1.28D-09 XBig12= 6.77D-06 1.99D-04. 41 vectors produced by pass 4 Test12= 6.03D-15 1.28D-09 XBig12= 7.02D-10 2.57D-06. 3 vectors produced by pass 5 Test12= 6.03D-15 1.28D-09 XBig12= 8.99D-14 3.53D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 344 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 86.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 98.446 -2.299 88.036 1.282 -3.416 74.370 138.552 -2.682 140.359 -0.113 1.593 131.391 (Enter /mnt/data/applications/G09/g09/l716.exe) PT975.300S 2017-04-26T20:21:21.000+02:00 -18.77974 -18.76199 -18.76013 -18.75041 -18.74338 -14.00975 -9.99927 -9.95821 -9.94997 -9.94805 -9.94336 -9.93595 -0.96890 -0.94756 -0.93169 -0.90878 -0.89713 -0.82456 -0.71058 -0.69344 -0.63271 -0.58212 -0.54979 -0.50788 -0.48931 -0.47989 -0.46012 -0.44963 -0.43890 -0.42823 -0.42228 -0.39597 -0.38441 -0.37081 -0.35919 -0.35299 -0.32951 -0.30829 -0.30692 -0.29356 -0.27860 -0.26336 -0.24653 -0.22967 -0.22482 -0.21932 -0.20946 -0.20680 0.00954 0.03506 0.05359 0.06791 0.09088 0.09734 0.09899 0.11466 0.12216 0.12664 0.13450 0.14096 0.14532 0.15355 0.16041 0.16612 0.17315 0.18320 0.20099 0.20741 0.21151 0.21865 0.23556 0.24919 0.27067 0.30544 0.31434 0.32862 0.34719 0.35350 0.36382 0.36786 0.38459 0.40539 0.41522 0.41683 0.43796 0.45517 0.47578 0.48914 0.49984 0.52602 0.55246 0.57555 0.57926 0.62449 0.65189 0.66878 0.69188 0.72593 0.74734 0.76810 0.78765 0.82551 0.82695 0.86578 0.87511 0.87796 0.89078 0.90593 0.93123 0.93997 0.94920 0.96684 0.97524 0.99653 1.01493 1.02368 1.05323 1.07079 1.09819 1.12888 1.13504 1.15473 1.17054 1.22496 1.24767 1.27247 1.35147 1.42699 1.47147 1.67788 1.72536 1.73794 1.80771 1.89478 22.41055 22.52735 22.58126 22.60655 22.63920 22.65839 31.44179 41.50411 41.52235 41.53399 41.57885 41.61046 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 23 24 25 O O O O O N C C C C C C H H H H H H H H H H H H H -0.273150 -0.460259 -0.449833 -0.479148 -0.451824 -0.642536 -0.193172 0.305794 -0.167276 -0.075759 -0.340270 -0.488314 0.251725 0.271295 0.212390 0.236338 0.212893 0.243366 0.214001 0.345601 0.384747 0.366161 0.361525 0.302063 0.313643 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 O O O N C C C C C C -0.273150 -0.114658 -0.065086 -0.112987 -0.090299 -0.026830 0.058553 0.305794 0.104019 0.136631 0.108961 -0.030948 0.00000 -1.61667396e+00 6.31231606e-01 -5.81726620e-01 9.84464512e+01 -2.29874214e+00 8.80356237e+01 1.28154837e+00 -3.41586798e+00 7.43696909e+01 -0.0009 0.0006 0.0006 4.1775 7.4689 14.3084 73.6571 97.0615 114.4727 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 73.6200 97.0565 114.4672 168.7506 190.5253 229.7724 247.0947 268.9876 287.7660 319.2277 329.4153 358.1906 390.1348 395.9553 400.1287 481.5514 500.1220 522.5412 541.0880 589.1649 661.9403 740.5352 750.6065 777.1978 826.1662 833.0637 869.5207 901.8315 920.7049 963.1313 985.7839 1010.0776 1036.3743 1050.9843 1060.0544 1089.6792 1125.0667 1145.5115 1166.8176 1174.1533 1211.9348 1233.1956 1261.0200 1264.0894 1304.8977 1324.8095 1339.5118 1351.7523 1357.1422 1372.1409 1383.9414 1393.8812 1424.0080 1443.5076 1457.8787 1629.8915 2954.3599 2989.8549 3000.3920 3005.4351 3033.1057 3064.1646 3102.6303 3104.5240 3472.6158 3490.1467 3534.5939 3590.6760 3599.0061 3.4290 3.3903 5.9584 3.2138 4.9591 5.7259 4.2112 1.4988 2.8262 2.2458 2.5825 1.6171 4.7479 3.4379 3.1334 1.9065 1.3056 1.5938 4.2078 4.3801 3.2709 1.8948 2.6054 3.7262 3.5414 3.4937 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