Gaussian 09 GINC-KIMIK2076 CBGUSER 000083646 EM64L-G09RevD.01 15-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 184.10789999999997 0 1 AuxInfo=1/0/N:13,11,12,9,14,8,6,10,7,4,5,1,2,3/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:20O1O1O1NNC3C3C3C3C3C3C3C3C3HHHHHH/rB:;;s1;s2s3;;s4s6;s6;s7;s5s8;s6;s9s10;s11;s4s13;s8;s9;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26444.inp" -scrdir="/scratch/" chk=000083646.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000083646 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 5 6 6 6 7 8 8 9 9 10 11 11 12 13 13 14 4 5 5 7 14 10 7 8 11 9 10 15 12 16 12 13 17 18 14 19 20 1.2795 1.2546 1.2547 1.396 1.3815 1.4203 1.4145 1.4037 1.4003 1.4013 1.3967 1.0888 1.394 1.0868 1.3939 1.3904 1.0878 1.0871 1.3886 1.0855 1.0806 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 7 2 2 3 7 7 8 4 4 6 6 6 10 7 7 12 5 5 8 6 6 13 9 9 10 11 11 14 4 4 13 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 7 14 14 3 10 10 8 11 11 6 9 9 10 15 15 12 16 16 8 12 12 13 17 17 10 18 18 14 19 19 13 20 20 121.7287 118.6333 119.638 122.0556 118.9669 118.9775 118.7726 119.0985 122.1289 119.9634 119.751 120.2856 120.5482 118.5086 120.9432 120.029 121.5699 118.401 119.8765 119.8749 120.2486 120.4248 120.6353 118.94 120.1159 117.8985 121.9856 119.6133 120.2472 120.1395 121.262 115.0528 123.6851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 14 14 1 1 7 7 2 2 3 3 8 8 11 11 7 7 11 11 7 7 8 8 4 4 6 6 6 6 15 15 7 7 16 16 5 5 8 8 6 6 17 17 11 11 19 19 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 7 7 7 7 14 14 14 14 10 10 10 10 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 6 9 6 9 13 20 13 20 8 12 8 12 4 9 4 9 10 15 10 15 13 17 13 17 12 16 12 16 5 12 5 12 10 18 10 18 9 18 9 18 14 19 14 19 4 20 4 20 179.9834 -0.0259 0.0141 -179.9952 -179.975 0.0246 -0.0048 179.9949 -179.9843 0.0111 -0.0163 179.979 179.9905 -0.0001 -0.014 179.9954 0.0 179.9954 -179.9953 0.0001 0.0045 -179.9894 179.9999 0.0059 -179.9858 0.0047 0.0048 179.9953 179.9906 -0.0047 -0.0047 180.0 -0.0095 179.9996 179.9997 0.0088 -179.9858 0.0047 0.0095 180.0 0.0048 179.9953 179.9988 -0.0107 -0.0047 179.9957 -179.9953 0.0051 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 112 120 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 20 20 20 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= 4656 NPrTT= 24622 LenC2= 4294 LenP2D= 15297. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 3.68D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01424 0.01833 0.01880 0.01919 0.01950 0.02022 0.02030 0.02085 0.02097 0.02103 0.02121 0.02150 0.02153 0.02169 0.02181 0.02227 0.09701 0.12025 0.15820 0.16000 0.16000 0.16004 0.16033 0.21645 0.21987 0.22456 0.23575 0.24102 0.24931 0.24960 0.24997 0.25009 0.27300 0.34703 0.35035 0.35084 0.35174 0.35259 0.35678 0.36467 0.37796 0.41743 0.42832 0.43671 0.44594 0.45013 0.45980 0.46145 0.46675 0.47123 0.49253 0.68314 0.75334 0.81547 RFO step: Lambda=-6.35990048D-05 EMin= 1.42378221D-02 1 2 3 0.00255369 0.00000987 0.00000000 0.00000955 0.00000474 0.00000474 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.51602 2.44130 2.44208 2.70337 2.60336 2.81495 2.72240 2.70085 2.70952 2.68499 2.63545 2.06744 2.63610 2.06524 2.69645 2.64223 2.06587 2.06428 2.67022 2.06682 2.06144 2.08811 2.11651 2.07856 2.16897 2.05381 2.06032 2.05070 2.09239 2.14009 2.08830 2.06631 2.12858 2.08339 2.11083 2.08897 2.08824 2.05479 2.14015 2.06791 2.06827 2.14700 2.06650 2.09543 2.12126 2.06846 2.13591 2.07881 2.11602 2.11630 2.05086 2.12459 1.99657 2.16202 3.14149 -0.00011 0.00008 -3.14152 -3.14150 0.00010 -0.00009 3.14150 3.13496 -0.00659 0.00658 -3.13496 3.14154 -0.00004 -0.00002 3.14158 0.00013 3.14156 -3.14149 -0.00006 -0.00003 3.14157 -3.14159 0.00001 -3.14156 0.00002 0.00003 -3.14157 3.14143 -0.00022 0.00000 3.14154 -0.00010 -3.14152 3.14150 0.00008 -3.14144 -0.00002 0.00020 -3.14156 0.00002 -3.14156 -3.14158 0.00003 0.00004 -3.14155 -3.14156 0.00003 -0.00138 -0.00211 -0.00198 -0.00032 0.00036 -0.00045 -0.00002 -0.00004 -0.00043 -0.00010 0.00063 -0.00014 0.00064 -0.00012 -0.00039 0.00032 0.00010 -0.00004 0.00021 -0.00017 -0.00006 0.00033 -0.00026 -0.00007 -0.00051 0.00014 0.00038 0.00033 -0.00010 -0.00023 0.00019 0.00021 -0.00040 0.00028 -0.00032 0.00004 0.00002 0.00037 -0.00039 0.00038 0.00038 -0.00076 0.00030 0.00000 -0.00031 0.00052 -0.00073 0.00020 -0.00035 -0.00009 0.00044 0.00002 0.00013 -0.00015 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00064 0.00064 -0.00064 -0.00064 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00003 -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 0.00000 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 0.00000 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 0.00000 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 -0.00359 -0.00290 -0.00276 -0.00185 0.00183 -0.00370 0.00000 -0.00065 -0.00170 -0.00066 0.00157 -0.00039 0.00150 -0.00044 -0.00125 0.00090 0.00021 -0.00018 -0.00017 -0.00060 -0.00034 0.00163 -0.00103 -0.00060 -0.00154 0.00048 0.00123 0.00167 -0.00078 -0.00089 0.00098 0.00138 -0.00237 0.00171 -0.00253 0.00082 0.00018 0.00413 -0.00431 0.00182 0.00236 -0.00418 0.00151 0.00086 -0.00237 0.00299 -0.00579 0.00279 -0.00156 -0.00160 0.00316 0.00044 0.00010 -0.00054 0.00015 0.00016 -0.00011 -0.00010 -0.00015 -0.00015 0.00012 0.00012 0.00663 0.00658 -0.00659 -0.00664 0.00006 0.00005 0.00003 0.00002 -0.00014 0.00003 -0.00011 0.00006 0.00004 0.00002 0.00001 -0.00001 -0.00004 -0.00002 -0.00003 -0.00002 0.00016 0.00022 0.00000 0.00006 0.00010 -0.00006 0.00008 -0.00008 -0.00014 0.00001 -0.00019 -0.00004 -0.00003 -0.00005 -0.00001 -0.00003 -0.00005 -0.00005 -0.00003 -0.00003 -0.00359 -0.00290 -0.00276 -0.00185 0.00183 -0.00370 0.00000 -0.00065 -0.00170 -0.00066 0.00157 -0.00039 0.00150 -0.00044 -0.00125 0.00090 0.00021 -0.00017 -0.00017 -0.00060 -0.00034 0.00163 -0.00103 -0.00060 -0.00156 0.00045 0.00120 0.00167 -0.00078 -0.00089 0.00098 0.00138 -0.00237 0.00171 -0.00253 0.00082 0.00018 0.00413 -0.00431 0.00182 0.00236 -0.00418 0.00151 0.00086 -0.00237 0.00299 -0.00579 0.00279 -0.00156 -0.00160 0.00316 0.00044 0.00010 -0.00054 0.00015 0.00016 -0.00011 -0.00010 -0.00015 -0.00015 0.00012 0.00012 0.00663 0.00658 -0.00659 -0.00664 0.00006 0.00005 0.00003 0.00002 -0.00014 0.00003 -0.00011 0.00006 0.00004 0.00002 0.00001 -0.00001 -0.00004 -0.00002 -0.00003 -0.00001 0.00016 0.00021 0.00000 0.00005 0.00010 -0.00006 0.00008 -0.00008 -0.00014 0.00001 -0.00019 -0.00004 -0.00003 -0.00005 -0.00001 -0.00003 -0.00005 -0.00005 -0.00003 -0.00003 2.51243 2.43840 2.43932 2.70152 2.60519 2.81125 2.72240 2.70021 2.70782 2.68433 2.63702 2.06706 2.63760 2.06480 2.69521 2.64313 2.06608 2.06410 2.67005 2.06622 2.06110 2.08974 2.11549 2.07796 2.16740 2.05426 2.06152 2.05237 2.09161 2.13920 2.08929 2.06769 2.12621 2.08510 2.10830 2.08979 2.08842 2.05892 2.13585 2.06973 2.07063 2.14282 2.06802 2.09629 2.11888 2.07146 2.13013 2.08160 2.11446 2.11470 2.05402 2.12503 1.99667 2.16149 -3.14154 0.00005 -0.00003 3.14156 3.14154 -0.00005 0.00003 -3.14156 3.14159 -0.00001 0.00000 3.14159 -3.14158 0.00001 0.00001 -3.14159 0.00000 3.14159 3.14159 0.00000 0.00002 3.14159 -3.14158 -0.00001 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 3.14158 0.00000 -3.14158 0.00000 0.00001 3.14159 -0.00001 3.14157 -3.14159 0.00000 -0.00001 3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002108 0.000414 0.009918 0.002553 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.181334e-05 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 1 2 3 4 4 5 6 6 6 7 8 8 9 9 10 11 11 12 13 13 14 4 5 5 7 14 10 7 8 11 9 10 15 12 16 12 13 17 18 14 19 20 1.3314 1.2919 1.2923 1.4306 1.3776 1.4896 1.4406 1.4292 1.4338 1.4208 1.3946 1.094 1.395 1.0929 1.4269 1.3982 1.0932 1.0924 1.413 1.0937 1.0909 -DE/DX = -0.0014|-DE/DX = -0.0021|-DE/DX = -0.002|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0006|-DE/DX = -0.0001|-DE/DX = 0.0006|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 1 1 7 2 2 3 7 7 8 4 4 6 6 6 10 7 7 12 5 5 8 6 6 13 9 9 10 11 11 14 4 4 13 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 7 14 14 3 10 10 8 11 11 6 9 9 10 15 15 12 16 16 8 12 12 13 17 17 10 18 18 14 19 19 13 20 20 119.64 121.2673 119.0927 124.2728 117.6748 118.0477 117.4965 119.8852 122.6183 119.6509 118.3906 121.9585 119.3692 120.9415 119.6893 119.6475 117.7307 122.6218 118.4827 118.5032 123.0141 118.402 120.059 121.539 118.5143 122.3788 119.1069 121.2391 121.2553 117.5056 121.7301 114.3952 123.8747 -DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = -0.0008|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0005|-DE/DX = -0.0007|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 1 1 14 14 1 1 7 7 2 2 3 3 8 8 11 11 7 7 11 11 7 7 8 8 4 4 6 6 6 6 15 15 7 7 16 16 5 5 8 8 6 6 17 17 11 11 19 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 7 7 7 7 14 14 14 14 10 10 10 10 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 6 9 6 9 13 20 13 20 8 12 8 12 4 9 4 9 10 15 10 15 13 17 13 17 12 16 12 16 5 12 5 12 10 18 10 18 9 18 9 18 14 19 14 19 4 20 4 -180.0059 -0.0062 0.0046 180.0042 180.0055 0.0055 -0.0051 -180.0051 179.6197 -0.3774 0.3772 180.3801 -180.0028 -0.0024 -0.0013 -180.0009 0.0076 179.9982 180.0061 -0.0033 -0.0016 179.9988 -180.0 0.0004 180.0019 0.0014 0.0016 -179.999 179.9905 -0.0125 -0.0002 179.9968 -0.0058 -179.9961 179.9948 0.0045 -179.9915 -0.0009 0.0115 180.0022 0.0012 180.0019 -179.9992 0.0015 0.0023 180.0023 180.0016 -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 = 0.0006|-DE/DX = 0.0006|-DE/DX = -0.0006|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.10789999999997 AuxInfo=1/0/N:13,11,12,9,14,8,6,10,7,4,5,1,2,3/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:20O1O1O1NNC3C3C3C3C3C3C3C3C3HHHHHH/rB:;;s1;s2s3;;s4s6;s6;s7;s5s8;s6;s9s10;s11;s4s13;s8;s9;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.881434 0.000000 7.227510 2.195303 0.000000 1.279512 6.311622 6.317769 0.000000 6.371470 1.254611 1.254723 5.610825 0.000000 3.613297 4.737073 4.129463 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0.30088 -3.00684 -0.32960 -0.90217 -2.09414 0.47015 -1.36085 0.00749 -0.03224 -0.00088 -0.10552 -0.08280 0.07092 -0.00038 -0.04570 -0.02034 -0.05277 0.01587 0.03186 -0.02650 -0.05787 -0.01059 -0.03647 0.00136 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13264 0.85901 0.97367 0.96150 1.27945 0.92792 1.11900 0.42223 0.22995 0.40802 1.13268 0.85887 0.98671 0.92046 1.20161 1.08011 1.03635 0.34357 0.27118 0.35887 1.13267 0.85888 0.98582 0.91965 1.32407 0.95510 1.04136 0.41387 0.20416 0.36068 1.15934 0.83075 0.86810 0.63715 1.02646 0.98361 1.02757 0.09171 0.03920 0.35067 1.15951 0.83050 0.89745 0.58480 1.02723 0.96374 0.98280 0.16855 0.05392 0.30536 1.17426 0.81383 0.76157 0.35991 0.94419 0.92575 0.78901 -0.18603 -0.24665 0.20884 1.17424 0.81379 0.76340 0.32398 0.82929 0.96055 0.84059 -0.00451 -0.08578 0.19814 1.17433 0.81392 0.75317 0.60158 0.92771 0.96349 0.73958 0.16169 0.20231 0.20389 1.17433 0.81402 0.75413 0.54551 0.92242 0.96374 0.74733 0.05821 0.14297 0.21530 1.17428 0.81391 0.76980 0.31790 0.80663 0.96940 0.84905 -0.06284 -0.26066 0.21783 1.17429 0.81407 0.75106 0.52254 0.92619 0.94482 0.77694 0.02268 0.17444 0.24311 1.17433 0.81402 0.75325 0.56984 0.94685 0.93961 0.75001 0.11916 0.10366 0.21454 1.17435 0.81414 0.75642 0.50839 0.94623 0.93632 0.75743 -0.00025 0.04069 0.23466 1.17431 0.81414 0.76494 0.46522 0.92544 0.87624 0.81601 0.15839 0.06633 0.20710 0.50848 0.19467 0.50851 0.18960 0.51656 0.22308 0.50898 0.19332 0.51469 0.23960 0.51182 0.19704 -3.8849 2.6297 0.0013 4.6912 -96.7261 -76.8408 -80.3666 -13.5076 0.0021 -0.0010 -12.0816 7.8037 4.2779 -13.5076 0.0021 -0.0010 -115.0144 13.0707 -0.0011 4.3937 31.2054 0.0178 9.3919 -3.0938 0.0027 0.0055 -3059.2863 -739.1254 -79.6718 -126.1238 0.0386 -69.6328 -0.0081 -0.0051 -0.0007 -666.8876 -475.1562 -158.6242 -0.0061 0.0000 14.0126 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.10789999999997 AuxInfo=1/0/N:13,11,12,9,14,8,6,10,7,4,5,1,2,3/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:20O1O1O1NNC3C3C3C3C3C3C3C3C3HHHHHH/rB:;;s1;s2s3;;s4s6;s6;s7;s5s8;s6;s9s10;s11;s4s13;s8;s9;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.931932 0.000000 7.330475 2.284571 0.000000 1.331418 6.392911 6.418035 0.000000 6.448439 1.291880 1.292294 5.699012 0.000000 3.695105 4.819291 4.192777 2.482146 3.794810 0.000000 2.388114 4.996778 5.012304 1.430561 4.268616 1.440631 0.000000 4.841543 3.633838 2.763662 3.767136 2.478973 1.429231 2.453440 0.000000 2.766146 4.166979 4.811428 2.449121 3.779661 2.502211 1.420836 2.853233 0.000000 4.993848 2.382322 2.387310 4.209487 1.489606 2.437777 2.779034 1.394618 2.425364 0.000000 4.194188 6.117631 5.120424 2.862769 4.990504 1.433816 2.487906 2.511530 3.800931 3.768377 0.000000 4.161049 2.772739 3.667655 3.727624 2.506711 2.873422 2.434247 2.479813 1.394965 1.426901 4.306486 0.000000 3.658042 7.251126 6.462549 2.437633 6.210419 2.432688 2.816759 3.762424 4.237187 4.868913 1.398208 5.093805 0.000000 2.361059 7.357809 7.002748 1.377640 6.495479 2.813516 2.420928 4.241327 3.705008 5.035655 2.449661 4.854493 1.413018 0.000000 5.831734 3.953320 2.409526 4.674605 2.671096 2.201719 3.459880 1.094045 3.946698 2.157154 2.777719 3.460456 4.162388 4.923726 0.000000 2.376093 4.864949 5.802508 2.625763 4.689293 3.469988 2.158294 3.945042 1.092876 3.439668 4.645838 2.187239 4.826665 3.998990 5.038842 0.000000 5.287396 6.362042 4.985908 3.955978 5.135281 2.195723 3.479205 2.763842 4.691969 4.148031 1.093213 4.967000 2.179265 3.447385 2.580598 5.615491 0.000000 4.840960 2.416952 3.976304 4.629959 2.692582 3.964756 3.442601 3.449488 2.184318 2.178474 5.398228 1.092369 6.166494 5.840834 4.331728 2.569104 6.036442 0.000000 4.509369 8.246023 7.285456 3.401625 7.154163 3.439996 3.909214 4.678211 5.328984 5.871072 2.176719 6.174362 1.093716 2.149492 4.908942 5.887917 2.537525 7.251847 0.000000 2.523391 8.365934 8.088544 2.080697 7.549846 3.902730 3.376822 5.329185 4.529323 6.077369 3.457807 5.777613 2.214705 1.090868 6.009757 4.614414 4.379475 6.707506 2.526982 0.000000 1.6559928 0.4245699 0.3379304 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= 148 148 148 148 148 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 4656 NPrTT= 24622 LenC2= 4282 LenP2D= 15192. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 4.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 147 147 147 147 147 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -680.389010471097 -680.357433366734 0.031577104363 -678.191326895223 2.166106471511 -680.402527405778 -2.211200510555 -680.068604126497 0.333923279280 -680.745976348529 -0.677372222032 -680.747309442339 -0.001333093810 -680.753053557236 -0.005744114897 -680.753418389026 -0.000364831790 -680.755285289539 -0.001866900513 -680.756483754622 -0.001198465084 -680.756598006867 -0.000114252245 -680.756644453111 -0.000046446244 -680.756657529811 -0.000013076700 -680.756669059126 -0.000011529315 -680.756681459889 -0.000012400763 -680.756680845062 0.000000614827 -680.756681554217 -0.000000709154 -680.756681646518 -0.000000092302 -680.756681695483 -0.000000048965 -680.756681698212 -0.000000002729 -680.756681698797 -0.000000000585 -680.756681698920 -0.000000000123 -680.756681698932 -0.000000000012 -680.756681699 24 6.787530274118e+02 -3.248681036010e+03 1.060065015854e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491444. IVT= 89726 IEndB= 89726 NGot= 402653184 MDV= 334952453 LenX= 334952453 LenY= 334928908 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.52843998e+00 1.03460111e+00 5.04526385e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.011915764 -0.051514348 0.000012019 0.024535320 -0.044701090 0.000018924 0.011233449 0.050573802 0.000014794 -0.014094517 0.034045079 -0.000055106 0.004936771 0.002325376 -0.000054314 -0.000000399 0.000017008 -0.000001824 0.007383241 -0.008366296 0.000026001 0.016123080 0.006465076 -0.000003858 0.009760863 -0.012033116 0.000015432 -0.031124268 0.014510016 0.000023282 -0.006890746 0.027480086 -0.000007758 -0.010141336 -0.026965836 -0.000015386 0.004281251 0.008127614 0.000017155 -0.001411095 -0.002581479 0.000015475 0.004570144 0.001909795 0.000000836 -0.006676721 -0.001392280 -0.000003775 0.003824521 0.003472266 0.000003995 0.006473671 0.000523003 0.000002494 -0.004941053 0.002188148 -0.000006014 -0.005926413 -0.004082823 -0.000002372 0.051514348 0.014865775 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -680.771614314703 -680.771614490334 -0.000000175631 -680.771630316135 -0.000015825801 -680.771628791614 0.000001524522 -680.771630484892 -0.000001693279 -680.771630540899 -0.000000056007 -680.771630601760 -0.000000060861 -680.771630628096 -0.000000026336 -680.771630628532 -0.000000000435 -680.771630628654 -0.000000000123 -680.771630628649 0.000000000005 -680.771630629 11 6.777749466905e+02 -3.220503804401e+03 1.046693791764e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491444. IVT= 89726 IEndB= 89726 NGot= 402653184 MDV= 334952453 LenX= 334952453 LenY= 334928908 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.814028 -18.813239 -18.766175 -14.223779 -14.155490 -9.994307 -9.990009 -9.974758 -9.971269 -9.959654 -9.954902 -9.952796 -9.949414 -9.948429 -1.121470 -1.027698 -0.966945 -0.856395 -0.821765 -0.762194 -0.757848 -0.716979 -0.679217 -0.624558 -0.597221 -0.579854 -0.524455 -0.509280 -0.500166 -0.480860 -0.471187 -0.457206 -0.443903 -0.436135 -0.429384 -0.424222 -0.415289 -0.389216 -0.369826 -0.368183 -0.345802 -0.326004 -0.281970 -0.277643 -0.269193 -0.268961 -0.251244 -0.220980 -0.207258 -0.153886 -0.119730 -0.079630 -0.057940 0.004120 0.041431 0.058697 0.083423 0.088728 0.093492 0.108194 0.115251 0.122788 0.138495 0.143122 0.151252 0.168491 0.177657 0.185864 0.202858 0.213733 0.224891 0.248448 0.253607 0.258490 0.266516 0.281028 0.288471 0.298918 0.314275 0.319498 0.322799 0.326666 0.334584 0.344687 0.349879 0.360947 0.367822 0.378144 0.379469 0.392749 0.411093 0.415101 0.438121 0.450343 0.484596 0.501290 0.519368 0.526132 0.526338 0.553058 0.567972 0.581805 0.592272 0.605168 0.620786 0.621001 0.652312 0.654165 0.665031 0.707165 0.710048 0.733292 0.734087 0.796672 0.810157 0.853951 0.856545 0.889537 0.892908 0.922454 0.932992 0.947061 0.969123 1.001379 1.043397 1.084220 1.101657 1.115298 1.202548 1.204544 1.293746 1.325125 1.391885 1.402751 1.446065 1.537196 1.632340 1.743753 22.220588 22.416285 22.499782 22.536306 22.554156 22.628108 22.676809 22.696899 22.734381 31.326774 31.411889 41.435324 41.513123 41.546870 29.116754 29.116804 29.119173 22.046886 22.045852 15.954263 15.953208 15.954334 15.953695 15.953025 15.955192 15.954255 15.954557 15.953939 2.497502 2.330041 2.819069 1.807901 1.799432 1.775479 1.937110 1.743089 1.898849 1.603562 2.005689 1.589543 1.422474 2.363690 1.364754 1.701485 1.569350 2.167601 1.357471 1.728769 1.715942 1.769597 1.472453 1.453929 1.616414 1.222967 1.541241 1.127035 2.344835 1.344816 2.370788 1.444516 2.589367 2.412432 1.946344 2.367115 1.891124 1.696595 1.732442 1.787963 2.782006 2.067355 1.915590 1.547951 1.926183 2.213019 1.419931 1.671931 1.594669 1.953316 2.171335 1.793919 2.160319 1.096830 1.513780 1.959334 1.299196 2.489142 1.128599 1.300721 1.534086 1.397262 1.570957 2.067346 2.133173 1.429021 2.115116 1.419348 1.724602 2.122522 1.772243 2.366785 1.464420 2.354818 1.519313 2.246362 2.039127 1.651510 2.163934 2.017673 1.518338 2.728823 2.601788 2.496905 2.066535 2.418889 2.122507 2.928098 3.043730 2.499997 2.227404 2.469579 2.537910 1.969377 2.594426 2.420016 2.457595 2.157166 2.297604 2.446333 2.208594 2.732117 2.923047 2.703985 2.682799 2.668381 2.652888 2.923204 2.722940 2.946430 2.977239 2.845849 2.973244 2.669781 2.619273 2.721772 2.728339 3.938398 2.947782 2.956333 4.049816 4.850002 5.088865 5.357213 57.410311 57.406067 57.411803 57.401513 57.401292 57.403548 57.400009 57.392196 57.381550 80.067350 80.068465 105.851674 105.846914 105.838323 6.777749466905D+02 PT726.800S 2017-06-15T05:02:28.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O N N C C C C C C C C C H H H H H H -0.313389 -0.190399 -0.196257 -0.014557 0.026136 0.455327 0.186298 -0.541668 -0.337957 0.404705 -0.350140 -0.385273 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0.79667 0.81016 0.85395 0.85655 0.88954 0.89291 0.92245 0.93299 0.94706 0.96912 1.00138 1.04340 1.08422 1.10166 1.11530 1.20255 1.20454 1.29375 1.32513 1.39188 1.40275 1.44606 1.53720 1.63234 1.74375 22.22059 22.41628 22.49978 22.53631 22.55416 22.62811 22.67681 22.69690 22.73438 31.32677 31.41189 41.43532 41.51312 41.54687 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81403 -18.81324 -18.76618 -14.22378 -14.15549 -9.99431 -9.99001 -9.97476 -9.97127 -9.95965 -9.95490 -9.95280 -9.94941 -9.94843 -1.12147 -1.02770 -0.96695 -0.85639 -0.82177 -0.76219 -0.75785 -0.71698 -0.67922 -0.62456 -0.59722 -0.57985 -0.52445 -0.50928 -0.50017 -0.48086 -0.47119 -0.45721 -0.44390 -0.43614 -0.42938 -0.42422 -0.41529 -0.38922 -0.36983 -0.36818 -0.34580 -0.32600 -0.28197 -0.27764 -0.26919 -0.26896 -0.25124 -0.22098 -0.20726 -0.15389 -0.11973 -0.07963 -0.05794 0.00412 0.04143 0.05870 0.08342 0.08873 0.09349 0.10819 0.11525 0.12279 0.13849 0.14312 0.15125 0.16849 0.17766 0.18586 0.20286 0.21373 0.22489 0.24845 0.25361 0.25849 0.26652 0.28103 0.28847 0.29892 0.31428 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102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13275 0.85894 0.98024 0.96635 1.28774 0.86900 1.12898 0.44628 0.22869 0.42633 1.13277 0.85881 0.99301 0.93031 1.21004 1.03908 1.03279 0.36052 0.27064 0.36745 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0.51257 0.22632 0.50514 0.20042 0.51131 0.24911 0.50726 0.20748 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O N N C C C C C C C C C H H H H H H -0.325271 -0.195416 -0.200719 -0.033235 0.020996 0.432385 0.188455 -0.525038 -0.330457 0.401679 -0.335382 -0.362161 -0.157039 -0.261415 0.295282 0.306954 0.261105 0.294440 0.239576 0.285261 0.00000 -1.46546227e+00 1.13975390e+00 -5.59474772e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7248 2.8970 -0.0142 4.7188 -96.0576 -77.0579 -81.1199 -13.7785 -0.0569 -0.0009 -11.3125 7.6872 3.6253 -13.7785 -0.0569 -0.0009 -117.0455 16.2263 -0.0273 5.3026 32.6998 -0.2270 9.1934 -2.8569 -0.0398 -0.0214 -3111.4639 -775.6694 -81.0643 -132.8077 -1.1471 -71.3747 0.0029 -0.1655 0.0012 -685.1671 -489.2382 -165.8633 0.0065 -0.1001 13.5350 0 -680.7716306 6.477E-9 6.836E-4 -8.4105673,5.7152711,2.6952962,-10.2439907,-0.0422871,-0.0006357 C01 [X(C9H6N2O3)] -1.4654623 1.1397539 -0.0055947 @ 0.000254538 0.001380705 0.000005174 -0.001024910 0.001856243 -0.000601665 -0.000326465 -0.001981104 -0.000603389 0.000402887 -0.001665117 -0.000022498 0.000889939 0.000145338 0.001708668 0.000144876 0.000246665 0.000049380 -0.000696233 0.000090801 0.000000598 -0.000613367 0.000219224 -0.000084409 -0.000964101 -0.000226373 0.000031393 0.001630821 -0.000762066 -0.000417980 0.000717398 -0.000764359 0.000004140 0.000579651 0.001222395 -0.000085774 -0.000951000 0.000519505 -0.000004925 -0.000071131 -0.000255905 0.000006175 -0.000215296 -0.000055985 -0.000001187 0.000387346 -0.000042998 0.000004896 -0.000107895 0.000140289 0.000002048 -0.000366345 -0.000262461 0.000008228 0.000308416 0.000049053 -0.000000567 0.000020869 0.000146149 0.000001693 184.10789999999997 AuxInfo=1/0/N:13,11,12,9,14,8,6,10,7,4,5,1,2,3/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:20O1O1O1NNC3C3C3C3C3C3C3C3C3HHHHHH/rB:;;s1;s2s3;;s4s6;s6;s7;s5s8;s6;s9s10;s11;s4s13;s8;s9;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000083646 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C9H6N2O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.10789999999997 0 1 AuxInfo=1/0/N:13,11,12,9,14,8,6,10,7,4,5,1,2,3/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:20O1O1O1NNC3C3C3C3C3C3C3C3C3HHHHHH/rB:;;s1;s2s3;;s4s6;s6;s7;s5s8;s6;s9s10;s11;s4s13;s8;s9;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26892.inp" -scrdir="/scratch/" chk=000083646-Freq.chk nprocshared=4 mem=3GB #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 000083646 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 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 (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| 0.001980 0.000684 0.010729 0.003460 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -3.321515e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 815.2634501082 152 360 152 49 49 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.10789999999997 AuxInfo=1/0/N:13,11,12,9,14,8,6,10,7,4,5,1,2,3/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:20O1O1O1NNC3C3C3C3C3C3C3C3C3HHHHHH/rB:;;s1;s2s3;;s4s6;s6;s7;s5s8;s6;s9s10;s11;s4s13;s8;s9;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.931932 0.000000 7.330475 2.284571 0.000000 1.331419 6.392910 6.418035 0.000000 6.448439 1.291880 1.292294 5.699011 0.000000 3.695104 4.819291 4.192778 2.482145 3.794809 0.000000 2.388113 4.996778 5.012305 1.430560 4.268616 1.440631 0.000000 4.841543 3.633837 2.763661 3.767135 2.478973 1.429231 2.453441 0.000000 2.766147 4.166978 4.811428 2.449121 3.779661 2.502211 1.420836 2.853233 0.000000 4.993848 2.382321 2.387310 4.209487 1.489605 2.437778 2.779035 1.394618 2.425364 0.000000 4.194188 6.117631 5.120425 2.862769 4.990504 1.433816 2.487906 2.511531 3.800932 3.768378 0.000000 4.161048 2.772739 3.667656 3.727623 2.506711 2.873421 2.434247 2.479812 1.394964 1.426901 4.306486 0.000000 3.658042 7.251126 6.462549 2.437632 6.210419 2.432688 2.816759 3.762425 4.237188 4.868914 1.398208 5.093805 0.000000 2.361059 7.357808 7.002748 1.377640 6.495479 2.813515 2.420928 4.241327 3.705009 5.035656 2.449661 4.854492 1.413018 0.000000 5.831735 3.953319 2.409526 4.674605 2.671095 2.201720 3.459881 1.094045 3.946699 2.157155 2.777720 3.460456 4.162389 4.923726 0.000000 2.376093 4.864949 5.802509 2.625763 4.689293 3.469987 2.158294 3.945043 1.092875 3.439669 4.645838 2.187239 4.826665 3.998989 5.038843 0.000000 5.287396 6.362041 4.985908 3.955977 5.135280 2.195723 3.479205 2.763842 4.691969 4.148031 1.093212 4.966999 2.179265 3.447384 2.580598 5.615491 0.000000 4.840960 2.416952 3.976304 4.629959 2.692582 3.964757 3.442602 3.449488 2.184318 2.178474 5.398229 1.092370 6.166495 5.840834 4.331729 2.569105 6.036442 0.000000 4.509369 8.246023 7.285457 3.401626 7.154164 3.439997 3.909214 4.678212 5.328985 5.871073 2.176719 6.174363 1.093717 2.149492 4.908943 5.887917 2.537525 7.251848 0.000000 2.523391 8.365934 8.088544 2.080697 7.549845 3.902729 3.376821 5.329186 4.529324 6.077370 3.457807 5.777612 2.214704 1.090868 6.009758 4.614414 4.379475 6.707507 2.526982 0.000000 C9H6N2O3 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 0 184.10789999999997 AuxInfo=1/0/N:13,11,12,9,14,8,6,10,7,4,5,1,2,3/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:20O1O1O1NNC3C3C3C3C3C3C3C3C3HHHHHH/rB:;;s1;s2s3;;s4s6;s6;s7;s5s8;s6;s9s10;s11;s4s13;s8;s9;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;; 1.6559929 0.4245699 0.3379305 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= 4656 NPrTT= 24622 LenC2= 4282 LenP2D= 15192. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 4.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 147 147 147 147 147 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -680.387577419262 -680.334419451660 0.053157967602 -678.141765592619 2.192653859041 -680.330564112526 -2.188798519907 -680.183578401956 0.146985710570 -680.726814925194 -0.543236523239 -680.768221959176 -0.041407033981 -680.762418921128 0.005803038048 -680.750615660112 0.011803261016 -680.750656199435 -0.000040539323 -680.725489939610 0.025166259825 -680.744206987246 -0.018717047636 -680.769128132575 -0.024921145329 -680.770425972021 -0.001297839446 -680.771549627454 -0.001123655433 -680.771624557233 -0.000074929779 -680.771631694454 -0.000007137221 -680.771631960901 -0.000000266447 -680.771632044732 -0.000000083832 -680.771632058747 -0.000000014015 -680.771632059552 -0.000000000804 -680.771632059702 -0.000000000151 -680.771632059701 0.000000000001 -680.771632059704 -0.000000000003 -680.771632060 24 6.777749589856e+02 -3.220503890147e+03 1.046693848993e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491692. IVT= 89974 IEndB= 89974 NGot= 402653184 MDV= 334952205 LenX= 334952205 LenY= 334928660 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= 11628 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 402652828 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69407872. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 8.01D-15 1.59D-09 XBig12= 1.01D+03 1.83D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 8.01D-15 1.59D-09 XBig12= 8.41D+02 6.03D+00. 60 vectors produced by pass 2 Test12= 8.01D-15 1.59D-09 XBig12= 3.35D+00 2.50D-01. 60 vectors produced by pass 3 Test12= 8.01D-15 1.59D-09 XBig12= 2.97D-03 7.46D-03. 57 vectors produced by pass 4 Test12= 8.01D-15 1.59D-09 XBig12= 3.34D-07 5.56D-05. 19 vectors produced by pass 5 Test12= 8.01D-15 1.59D-09 XBig12= 4.17D-11 5.71D-07. 2 vectors produced by pass 6 Test12= 8.01D-15 1.59D-09 XBig12= 6.00D-15 7.62D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 318 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 206.190 -6.710 150.457 0.030 -0.007 45.085 451.795 7.882 517.024 0.069 -0.067 65.943 (Enter /mnt/data/applications/G09/g09/l716.exe) PT759.800S 2017-06-15T05:05:57.000+02:00 -18.81403 -18.81324 -18.76617 -14.22378 -14.15549 -9.99431 -9.99001 -9.97476 -9.97127 -9.95965 -9.95490 -9.95279 -9.94941 -9.94843 -1.12147 -1.02770 -0.96694 -0.85639 -0.82177 -0.76219 -0.75785 -0.71698 -0.67922 -0.62456 -0.59722 -0.57985 -0.52445 -0.50928 -0.50017 -0.48086 -0.47119 -0.45721 -0.44390 -0.43613 -0.42938 -0.42422 -0.41529 -0.38922 -0.36983 -0.36818 -0.34580 -0.32600 -0.28197 -0.27764 -0.26919 -0.26896 -0.25124 -0.22098 -0.20726 -0.15389 -0.11973 -0.07963 -0.05794 0.00412 0.04143 0.05870 0.08342 0.08873 0.09349 0.10820 0.11525 0.12279 0.13850 0.14312 0.15125 0.16849 0.17766 0.18587 0.20286 0.21373 0.22491 0.24845 0.25361 0.25850 0.26652 0.28103 0.28848 0.29892 0.31428 0.31950 0.32280 0.32667 0.33459 0.34469 0.34989 0.36095 0.36783 0.37814 0.37947 0.39275 0.41109 0.41511 0.43812 0.45034 0.48460 0.50129 0.51936 0.52613 0.52634 0.55306 0.56797 0.58180 0.59227 0.60517 0.62079 0.62100 0.65231 0.65416 0.66503 0.70716 0.71005 0.73329 0.73409 0.79667 0.81016 0.85395 0.85655 0.88954 0.89291 0.92246 0.93300 0.94706 0.96912 1.00138 1.04340 1.08423 1.10166 1.11530 1.20255 1.20455 1.29376 1.32513 1.39189 1.40275 1.44606 1.53720 1.63234 1.74375 22.22059 22.41629 22.49978 22.53631 22.55416 22.62811 22.67681 22.69690 22.73438 31.32677 31.41189 41.43532 41.51312 41.54687 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 O O O N N C C C C C C C C C H H H H H H -0.325273 -0.195416 -0.200720 -0.033254 0.020993 0.432355 0.188485 -0.525020 -0.330445 0.401675 -0.335374 -0.362164 -0.157046 -0.261402 0.295277 0.306954 0.261103 0.294438 0.239574 0.285260 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O N N C C C C C C C C C -0.325273 -0.195416 -0.200720 -0.033254 0.020993 0.432355 0.188485 -0.229743 -0.023492 0.401675 -0.074271 -0.067726 0.082528 0.023858 0.00000 -1.45509865e+00 1.15296550e+00 -5.59507634e-03 2.06190218e+02 -6.71004077e+00 1.50457012e+02 2.99770632e-02 -7.27648927e-03 4.50850338e+01 -7.3563 -3.2359 0.0003 0.0004 0.0008 14.6564 66.6236 85.5052 136.4267 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 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 66.1896 85.5011 136.4194 174.2421 247.1195 262.1460 285.2919 345.5243 422.7822 475.0216 482.8918 487.7329 541.2980 568.7085 576.3590 602.1625 617.9804 700.3521 715.9101 742.3407 745.0476 798.7523 837.6813 860.3678 877.0091 911.8701 940.4334 968.4406 1008.0406 1042.9301 1070.0851 1088.4322 1134.6894 1177.0086 1202.9480 1224.8126 1235.5259 1257.8888 1294.4607 1354.7340 1380.7076 1416.6310 1433.1238 1444.6986 1521.3641 1552.4855 1592.2198 1623.6581 3160.1337 3170.1998 3177.3237 3179.4768 3195.5248 3210.5974 12.9960 7.8689 4.8169 9.0980 4.1164 6.3741 12.0396 7.7206 3.2534 7.0228 3.7965 10.0224 5.3935 7.7884 4.3863 7.4457 3.7260 3.7908 6.0526 10.7232 2.4489 1.8039 6.1401 1.5080 1.3969 4.3443 1.5101 1.3406 1.3092 3.1700 2.0375 2.0308 1.2307 1.5007 5.9587 3.1155 2.3926 1.9898 2.6524 4.2873 4.6633 2.6894 3.0114 4.4043 4.8824 5.7000 7.2226 7.7977 1.0879 1.0926 1.0890 1.0969 1.0972 1.0960 0.0335 0.0339 0.0528 0.1627 0.1481 0.2581 0.5774 0.5431 0.3426 0.9337 0.5216 1.4047 0.9311 1.4842 0.8585 1.5907 0.8384 1.0955 1.8277 3.4816 0.8009 0.6781 2.5385 0.6577 0.6330 2.1283 0.7869 0.7408 0.7838 2.0315 1.3746 1.4175 0.9336 1.2249 5.0804 2.7537 2.1519 1.8550 2.6186 4.6360 5.2377 3.1800 3.6441 5.4160 6.6581 8.0943 10.7882 12.1117 6.4013 6.4698 6.4773 6.5332 6.6011 6.6563 0.6461 3.5068 4.1289 3.8046 0.8171 2.4923 0.8410 4.1805 5.4513 2.7147 0.9053 4.2410 0.7528 3.6504 7.7611 0.6963 0.1402 2.7117 0.3773 39.2243 30.8487 61.2061 6.1564 26.2622 14.3366 5.3105 29.3463 5.6243 0.5387 13.6602 18.1983 14.4143 5.2851 43.3776 269.7699 66.5302 41.1291 16.0328 13.6404 37.2921 132.6901 5.7477 8.5002 5.6960 6.1742 29.6225 7.7713 7.8794 1.6436 3.5219 6.5854 8.2422 1.7787 0.0601 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.00 0.00 -0.22 0.00 0.00 0.57 0.00 0.00 -0.60 0.00 0.00 -0.07 0.00 0.00 -0.01 0.00 0.00 0.06 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 0.00 -0.08 0.00 0.00 -0.01 0.00 0.00 0.18 0.00 0.00 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