Gaussian 09 GINC-KIMIK2101 CBGUSER 000011760 EM64L-G09RevD.01 17-Apr-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 150.06849999999997 0 1 AuxInfo=1/0/N:11,9,10,7,8,6,5,1,2,3,4/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.1,11.1/rA:16OOO1O1NC3C3C3C3C3C3HHHHH/rB:;;;s3s4;s5;s1s6;s2s6;s7;s8;s9s10;s9;s10;s11;s1;s2;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11992.inp" -scrdir="/scratch/" chk=000011760.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000011760 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 16 16 14 12 12 12 12 12 12 1 1 1 1 1 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 0 0 0 0 2 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 5 6 6 7 8 9 9 10 10 11 7 15 8 16 5 5 6 7 8 9 10 11 12 11 13 14 1.3637 0.9695 1.3635 0.9727 1.2527 1.2527 1.4243 1.3949 1.3949 1.3949 1.395 1.3949 1.0867 1.3948 1.0867 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 3 3 4 5 5 7 1 1 6 2 2 6 7 7 11 8 8 11 9 9 10 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 15 16 4 6 6 7 8 8 6 9 9 6 10 10 11 12 12 11 13 13 10 14 14 110.3962 109.126 122.383 118.8076 118.8094 120.0118 119.9925 119.9957 121.1437 118.8526 120.0037 121.1582 118.8452 119.9966 120.0027 120.3909 119.6064 120.0042 120.8272 119.1686 119.9972 119.9986 120.0042 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 16 16 3 3 4 4 5 5 8 8 5 5 7 7 1 1 6 6 2 2 6 6 7 7 12 12 8 8 13 13 1 1 2 2 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 7 7 8 8 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 6 9 6 10 7 8 7 8 1 9 1 9 2 10 2 10 11 12 11 12 11 13 11 13 10 14 10 14 9 14 9 14 -26.8951 153.168 -179.9939 0.0058 0.001 -179.999 179.9853 -0.0147 0.0686 -179.9953 -179.9314 0.0047 -0.005 179.9953 179.995 -0.0047 179.9281 -0.0468 -0.0095 -179.9844 -179.9902 -0.0026 0.0095 179.9971 0.0142 -179.9953 179.9893 -0.0202 -0.0142 179.9953 179.9979 0.0074 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 81 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 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= 2926 NPrTT= 15471 LenC2= 2802 LenP2D= 10325. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 4.76D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00248 0.01494 0.01938 0.02116 0.02152 0.02156 0.02157 0.02161 0.02164 0.02201 0.02256 0.06344 0.09902 0.13593 0.15825 0.16014 0.16523 0.16887 0.22087 0.22403 0.23928 0.24947 0.25752 0.27762 0.31962 0.35158 0.35214 0.35276 0.37882 0.41461 0.42743 0.44078 0.45435 0.46875 0.49348 0.51610 0.52669 0.56430 0.62196 0.69714 0.80873 1.14382 RFO step: Lambda=-6.98924917D-08. 1 2 0.00090718 0.00000094 0.00000088 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 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 2.58388 1.95769 2.62734 1.87533 2.52754 2.41249 2.74245 2.74176 2.71798 2.67605 2.66459 2.64980 2.06387 2.67202 2.07216 2.06863 1.86193 1.91913 2.10179 2.04826 2.13313 2.08063 2.12419 2.07836 2.14328 2.04995 2.08995 2.08312 2.11149 2.08857 2.09380 2.05613 2.13326 2.10064 2.08501 2.09754 2.11505 2.08631 2.08183 -0.00124 3.14055 -3.14129 0.00010 0.00099 -3.14025 -3.14089 0.00106 0.00056 -3.14122 -3.14137 0.00002 -0.00068 3.14111 3.14127 -0.00013 3.14157 -0.00039 0.00016 3.14139 -3.14135 -0.00015 0.00005 3.14124 -0.00025 3.14131 -3.14146 0.00010 0.00015 -3.14142 -3.14105 0.00057 0.00000 -0.00005 0.00003 -0.00001 -0.00010 -0.00001 -0.00001 -0.00003 0.00006 0.00004 0.00003 0.00001 0.00001 0.00007 0.00000 0.00000 0.00001 0.00000 0.00007 -0.00006 -0.00002 -0.00002 0.00003 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 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 -0.00001 0.00000 0.00011 -0.00030 0.00008 -0.00001 -0.00030 0.00007 0.00012 -0.00022 0.00000 0.00015 0.00005 -0.00002 0.00001 0.00008 -0.00001 0.00001 0.00006 -0.00011 0.00019 -0.00007 -0.00012 -0.00006 0.00008 -0.00002 0.00014 -0.00018 0.00004 -0.00003 -0.00002 0.00005 0.00001 -0.00014 0.00013 -0.00003 0.00000 0.00003 -0.00006 0.00004 0.00002 0.00146 0.00117 0.00010 -0.00011 -0.00170 -0.00190 -0.00157 -0.00176 -0.00027 0.00002 -0.00007 0.00022 -0.00026 -0.00005 -0.00046 -0.00025 0.00019 0.00035 -0.00009 0.00008 0.00037 0.00024 0.00016 0.00004 0.00000 0.00006 -0.00018 -0.00011 -0.00003 -0.00010 0.00009 0.00003 -0.00004 -0.00003 0.00001 0.00000 -0.00004 -0.00003 0.00001 0.00008 0.00011 -0.00004 -0.00001 0.00000 0.00001 0.00005 0.00001 0.00000 0.00005 0.00008 0.00008 -0.00002 -0.00006 0.00007 -0.00004 -0.00004 0.00000 -0.00005 0.00005 0.00006 -0.00003 -0.00003 -0.00002 0.00009 -0.00007 0.00003 0.00008 -0.00011 0.00001 0.00001 -0.00002 0.00021 0.00023 0.00018 0.00026 -0.00066 -0.00056 -0.00063 -0.00052 0.00026 0.00024 0.00016 0.00014 -0.00002 -0.00010 0.00008 0.00001 -0.00021 -0.00011 -0.00019 -0.00009 -0.00018 0.00001 -0.00011 0.00008 0.00010 0.00011 -0.00001 0.00000 0.00006 0.00004 -0.00013 -0.00015 0.00007 -0.00033 0.00009 -0.00002 -0.00035 0.00004 0.00013 -0.00015 0.00011 0.00011 0.00004 -0.00002 0.00001 0.00013 0.00000 0.00001 0.00011 -0.00003 0.00027 -0.00009 -0.00018 0.00001 0.00005 -0.00005 0.00014 -0.00023 0.00009 0.00004 -0.00005 0.00002 -0.00001 -0.00005 0.00006 0.00001 0.00007 -0.00008 -0.00005 0.00005 0.00000 0.00167 0.00141 0.00028 0.00015 -0.00236 -0.00246 -0.00219 -0.00229 0.00000 0.00027 0.00009 0.00036 -0.00028 -0.00015 -0.00038 -0.00024 -0.00003 0.00024 -0.00028 -0.00001 0.00019 0.00025 0.00006 0.00012 0.00009 0.00018 -0.00019 -0.00011 0.00002 -0.00006 -0.00004 -0.00013 2.58395 1.95737 2.62743 1.87531 2.52719 2.41253 2.74257 2.74162 2.71808 2.67615 2.66463 2.64978 2.06389 2.67215 2.07216 2.06863 1.86204 1.91910 2.10206 2.04818 2.13295 2.08064 2.12424 2.07830 2.14343 2.04972 2.09004 2.08315 2.11144 2.08859 2.09379 2.05608 2.13332 2.10064 2.08508 2.09746 2.11500 2.08636 2.08183 0.00043 -3.14123 -3.14101 0.00024 -0.00138 3.14048 3.14011 -0.00122 0.00056 -3.14095 -3.14129 0.00038 -0.00096 3.14096 3.14089 -0.00037 3.14154 -0.00015 -0.00012 3.14137 -3.14116 0.00010 0.00010 3.14136 -0.00016 3.14149 3.14154 0.00000 0.00017 -3.14148 -3.14109 0.00045 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000100 0.000024 0.005317 0.000907 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.047735e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 2 2 3 4 5 6 6 7 8 9 9 10 10 11 7 15 8 16 5 5 6 7 8 9 10 11 12 11 13 14 1.3673 1.036 1.3903 0.9924 1.3375 1.2766 1.4512 1.4509 1.4383 1.4161 1.41 1.4022 1.0922 1.414 1.0965 1.0947 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 7 8 3 3 4 5 5 7 1 1 6 2 2 6 7 7 11 8 8 11 9 9 10 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 15 16 4 6 6 7 8 8 6 9 9 6 10 10 11 12 12 11 13 13 10 14 14 106.6809 109.9582 120.4237 117.3568 122.2195 119.2115 121.7073 119.0812 122.8011 117.4535 119.7455 119.3539 120.9797 119.6664 119.9658 117.8076 122.2266 120.3576 119.4621 120.1804 121.1835 119.5366 119.2798 -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 = 0.0|-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 15 15 16 16 3 3 4 4 5 5 8 8 5 5 7 7 1 1 6 6 2 2 6 6 7 7 12 12 8 8 13 1 1 2 2 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 7 7 8 8 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 6 9 6 10 7 8 7 8 1 9 1 9 2 10 2 10 11 12 11 12 11 13 11 13 10 14 10 14 9 14 9 -0.0709 -180.06 -179.9828 0.0057 0.0566 180.077 180.0405 0.0609 0.0324 -179.9788 -179.9874 0.0014 -0.039 179.9724 179.9813 -0.0073 179.9988 -0.0223 0.0094 179.9883 -179.9859 -0.0085 0.0026 179.9799 -0.0144 179.9839 180.0076 0.0059 0.0084 -179.9899 -179.9688 -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 0 150.06849999999997 AuxInfo=1/0/N:11,9,10,7,8,6,5,1,2,3,4/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.1,11.1/rA:16OOO1O1NC3C3C3C3C3C3HHHHH/rB:;;;s3s4;s5;s1s6;s2s6;s7;s8;s9s10;s9;s10;s11;s1;s2;/rC:;;;;;;;;;;;;;;;; 0.000000 4.804800 0.000000 2.444941 4.065006 0.000000 4.065213 2.444696 2.195300 0.000000 2.813363 2.813192 1.252669 1.252708 0.000000 2.402727 2.402726 2.305925 2.305980 1.424300 0.000000 1.363743 3.669773 2.727835 3.569958 2.441664 1.394872 0.000000 3.669933 1.363471 3.569817 2.727531 2.441490 1.394945 2.416000 0.000000 2.375178 4.153064 4.121976 4.721598 3.718455 2.416058 1.394900 2.789781 0.000000 4.153276 2.374940 4.721598 4.121776 3.718393 2.416122 2.789717 1.395000 2.415900 0.000000 3.651936 3.651673 4.941367 4.941247 4.214200 2.789900 2.416035 2.416108 1.394859 1.394822 0.000000 2.615388 5.239638 4.786352 5.685699 4.597730 3.403411 2.158750 3.876414 1.086651 3.397991 2.150372 0.000000 5.239823 2.622729 5.689197 4.792191 4.602060 3.406458 3.876374 2.163510 3.395070 1.086738 2.145711 4.286406 0.000000 4.526553 4.526341 6.005080 6.004963 5.300200 3.875900 3.400161 3.400277 2.154015 2.154041 1.086000 2.474688 2.467561 0.000000 0.969496 4.807667 1.748638 3.631741 2.416872 2.487379 1.929062 3.856335 3.152647 4.592280 4.315484 3.503745 5.664874 5.260538 0.000000 5.565528 0.972660 5.022005 3.391234 3.773331 3.200345 4.332805 1.916811 4.553795 2.374575 3.764302 5.619720 2.191618 4.461907 5.657127 0.000000 1.5910333 1.2742128 0.7078796 -10.01016 -10.00395 -9.97689 -9.94225 -9.93211 -9.92423 -1.15395 -1.02559 -1.00917 -0.97828 -0.83287 -0.76859 -0.71016 -0.66258 -0.61164 -0.58171 -0.53807 -0.50755 -0.49887 -0.49262 -0.46955 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0.01003 0.00429 0.00038 0.00001 -0.00003 0.00004 -0.00004 0.00019 -0.00002 -0.00017 0.00001 0.00005 0.00003 0.00249 0.12533 0.01136 -0.02019 -0.04864 0.01095 0.06837 0.06242 0.13348 0.08158 0.11582 -0.06925 -0.00059 0.09744 -0.05893 -0.02940 -0.00915 -0.00361 -0.05596 0.01455 0.02592 -0.11570 0.04475 -0.01101 0.00281 -0.01680 -0.01863 -0.05127 -0.00494 0.00055 -0.00033 -0.00092 0.16694 -0.04747 -0.00220 -0.00556 -0.01053 -0.02652 -0.03008 0.09096 0.01803 -0.00132 -0.02695 -0.03084 -0.06234 -0.03127 -0.00893 0.07596 0.00847 0.00349 0.07838 0.06881 -0.03944 0.02660 -0.06590 -0.00088 0.02790 0.06162 -0.06173 -0.05615 -0.00839 0.14856 -0.03521 0.01453 -0.02871 -0.01521 -0.06505 0.06375 0.11400 -0.02261 0.07701 0.10794 0.06536 0.29593 0.10694 0.15932 -0.07933 0.31853 -0.58330 -0.45583 -0.04445 0.39979 0.09737 0.12797 -0.27054 0.08322 -0.09488 0.03531 0.37654 0.23810 -0.80223 -0.02410 -0.10042 0.00069 -0.20947 -0.41715 -0.47360 0.21638 -0.00163 -0.00077 0.00423 0.00303 0.00822 0.00393 0.00257 -0.01034 -0.02465 0.01910 -0.00663 0.00054 0.00015 0.00004 0.00028 0.00012 -0.00102 0.00032 0.00148 0.00091 -0.00069 0.00009 -0.00231 0.00407 -0.00036 0.00066 -0.00931 0.00596 0.01500 0.02746 0.06494 0.03617 0.06697 -0.02530 0.00620 0.06405 -0.03885 -0.02625 -0.01376 0.00022 -0.02888 0.02739 0.04313 -0.06318 0.04447 -0.01328 0.00344 -0.02539 -0.02688 -0.06429 -0.00653 0.00091 -0.00395 -0.00308 1.19898 -0.70393 0.13402 0.09645 -0.02787 -0.11879 -0.06708 0.84340 0.12879 0.00325 -0.25825 -0.37854 -0.81845 -0.40030 0.05597 0.26308 -0.00273 0.03397 0.20976 0.05923 -0.04646 0.20939 -0.17089 -0.05878 0.29900 -0.02096 0.02230 -0.55882 -0.01481 0.20006 0.08117 0.37969 0.01607 0.09874 -0.09777 -0.05177 -0.06213 -0.36190 0.05687 -0.17722 0.21612 -0.35936 -0.10633 -0.03927 -0.30931 -0.57866 0.19637 1.54038 -0.06226 -1.28857 0.06414 -0.37410 0.62659 -0.27597 0.04654 -0.43937 -0.69045 -0.50277 -0.37935 0.13602 0.08821 -0.02549 -0.30716 0.27052 0.27032 0.06739 -0.01643 -0.01022 -0.04334 0.00163 -0.08356 -0.01091 -0.00602 -0.02372 -0.00196 0.00464 -0.00878 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 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 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 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.13221 0.85951 0.94574 0.87965 1.14072 1.11814 1.23338 0.26578 0.34863 0.46390 1.13230 0.85936 0.95643 0.88429 1.19474 0.98054 1.29164 0.37765 0.18623 0.50224 1.13259 0.85898 0.97387 0.92897 1.26286 1.00324 1.08519 0.39770 0.21979 0.39070 1.13271 0.85881 0.99077 0.92317 1.27270 1.00880 1.03076 0.36878 0.21555 0.35220 1.15951 0.83052 0.89540 0.58344 1.01909 0.96306 0.99260 0.18842 0.03051 0.30401 1.17410 0.81400 0.75575 0.28801 0.79406 0.95000 0.93507 -0.01922 -0.01630 0.24239 1.17438 0.81395 0.78079 0.25780 0.94613 0.82339 0.79689 -0.02515 0.02770 0.18240 1.17437 0.81393 0.78066 0.26072 0.93746 0.82806 0.80532 -0.02304 -0.04906 0.17813 1.17427 0.81414 0.74858 0.53136 0.90331 0.94914 0.80770 0.05847 0.11946 0.24360 1.17424 0.81416 0.74271 0.53582 0.89933 0.93870 0.83533 0.03360 0.18484 0.27593 1.17442 0.81410 0.76199 0.50681 0.95895 0.92259 0.72872 0.12793 -0.04716 0.22409 0.51201 0.21822 0.51592 0.25088 0.51792 0.23594 0.47067 0.15509 0.49190 0.14384 -5.4750 2.0323 -0.7600 5.8893 -64.7593 -58.1758 -63.0722 -6.6621 -1.0133 1.9952 -2.7569 3.8266 -1.0698 -6.6621 -1.0133 1.9952 -45.0067 41.3901 0.5436 -17.8414 -4.8376 -0.5683 10.9097 -1.1775 -4.5904 2.4394 -1007.7090 -683.9355 -60.8886 9.0165 -0.4042 -48.6376 10.3785 0.3709 -0.8865 -284.5435 -187.2696 -143.0817 1.7744 -5.7843 1.7078 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.06849999999997 AuxInfo=1/0/N:11,9,10,7,8,6,5,1,2,3,4/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.1,11.1/rA:16OOO1O1NC3C3C3C3C3C3HHHHH/rB:;;;s3s4;s5;s1s6;s2s6;s7;s8;s9s10;s9;s10;s11;s1;s2;/rC:;;;;;;;;;;;;;;;; 0.000000 4.914157 0.000000 2.489995 4.216972 0.000000 4.178794 2.599429 2.268941 0.000000 2.902222 2.882667 1.337515 1.276637 0.000000 2.474674 2.441763 2.383063 2.389873 1.451240 0.000000 1.367329 3.759011 2.775055 3.683899 2.503264 1.450879 0.000000 3.761145 1.390327 3.711894 2.891401 2.523663 1.438292 2.490441 0.000000 2.379137 4.243005 4.190990 4.866358 3.797430 2.479750 1.416103 2.852688 0.000000 4.207891 2.437090 4.845290 4.297994 3.801929 2.462612 2.841710 1.410040 2.453306 0.000000 3.666196 3.726330 5.027223 5.099384 4.287626 2.836691 2.440321 2.450061 1.402211 1.413972 0.000000 2.567911 5.334871 4.809263 5.806495 4.655774 3.457212 2.154331 3.944612 1.092155 3.454401 2.189139 0.000000 5.304098 2.675559 5.826075 4.977344 4.689923 3.455732 3.938198 2.170614 3.443069 1.096540 2.181889 4.360104 0.000000 4.540167 4.604541 6.095905 6.174044 5.382296 3.931333 3.430324 3.435349 2.162847 2.170630 1.094670 2.524435 2.500615 0.000000 1.035967 4.822866 1.555231 3.553245 2.325459 2.461178 1.938043 3.888238 3.229408 4.643481 4.377775 3.574087 5.724805 5.344929 0.000000 5.701325 0.992382 5.195976 3.559011 3.866066 3.271897 4.454582 1.964621 4.678492 2.470337 3.877524 5.757156 2.275056 4.577209 5.712963 0.000000 1.5196094 1.2110067 0.6739349 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= 119 119 119 119 119 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 2926 NPrTT= 15471 LenC2= 2788 LenP2D= 10210. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 4.68D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 119 119 119 119 119 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -586.151221924710 -586.255575571001 -0.104353646291 -586.264497767402 -0.008922196401 -585.499530239869 0.764967527534 -586.396588339145 -0.897058099276 -586.456927084416 -0.060338745271 -586.473850199852 -0.016923115435 -586.475577786012 -0.001727586160 -586.475728381172 -0.000150595160 -586.475754020194 -0.000025639022 -586.475756385030 -0.000002364836 -586.475683315612 0.000073069418 -586.475683444410 -0.000000128798 -586.475683288637 0.000000155773 -586.475683498301 -0.000000209664 -586.475683548221 -0.000000049920 -586.475683548637 -0.000000000416 -586.475683548663 -0.000000000026 -586.475683548669 -0.000000000006 -586.475683549 19 5.849547244188e+02 -2.606540970375e+03 8.192864133879e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27389080. IVT= 63462 IEndB= 63462 NGot= 2818572288 MDV= 2792151397 LenX= 2792151397 LenY= 2792136556 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.15404253e+00 7.99556354e-01 -2.99004084e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 8 8 7 6 6 6 6 6 6 1 1 1 1 1 -0.038045275 -0.025613393 0.001165129 0.019187788 0.008301046 -0.000089172 0.039120275 -0.060412488 -0.005569419 0.027880842 0.034882352 0.001849915 -0.022315195 0.028718108 -0.000240280 0.007197712 0.009543131 -0.001426071 -0.005077383 -0.020287842 -0.001041758 -0.014459521 0.015131350 -0.000098123 -0.014505177 -0.009806006 0.002952949 -0.012059395 0.001787166 0.000004845 -0.002923893 -0.001814674 0.001202155 0.002003582 -0.005664158 -0.000340071 -0.001359659 0.007176930 -0.000139414 -0.005515757 -0.000320443 -0.000246958 0.031417526 0.002871475 0.001955584 -0.010546467 0.015507446 0.000060689 0.060412488 0.017104422 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -586.499982143933 -586.500013089778 -0.000030945845 -586.500012950089 0.000000139689 -586.500012707922 0.000000242167 -586.500013292620 -0.000000584698 -586.500013450623 -0.000000158003 -586.500013451729 -0.000000001105 -586.500013451742 -0.000000000014 -586.500013451758 -0.000000000016 -586.500013451757 0.000000000001 -586.500013452 10 5.840125361165e+02 -2.577390814931e+03 8.053099640413e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27387900. IVT= 63462 IEndB= 63462 NGot= 2818572288 MDV= 2792151397 LenX= 2792151397 LenY= 2792136556 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 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 -18.830531 -18.809845 -18.806473 -18.802585 -14.223073 -10.019892 -10.012569 -9.992334 -9.949365 -9.939613 -9.930151 -1.116123 -1.014234 -0.997968 -0.951277 -0.820348 -0.762120 -0.706769 -0.658840 -0.603934 -0.582215 -0.528847 -0.509808 -0.489135 -0.478246 -0.465023 -0.448659 -0.439152 -0.398135 -0.384196 -0.374831 -0.366491 -0.339603 -0.336553 -0.302958 -0.275136 -0.263051 -0.255660 -0.245166 -0.221506 -0.143484 -0.056668 -0.055185 0.000010 0.034914 0.068323 0.075167 0.096728 0.117976 0.127213 0.145601 0.152246 0.162619 0.194931 0.212846 0.229578 0.240199 0.242696 0.256013 0.302173 0.307771 0.314229 0.323689 0.342442 0.359933 0.361956 0.365903 0.367431 0.370450 0.384523 0.412379 0.458450 0.460301 0.474325 0.480096 0.499170 0.522601 0.543124 0.578218 0.584186 0.603746 0.648910 0.652205 0.670168 0.693386 0.701600 0.719367 0.721652 0.724101 0.801418 0.828377 0.852504 0.890741 0.929355 0.948452 0.960544 1.010756 1.025903 1.074747 1.097558 1.111707 1.132116 1.202048 1.366180 1.401429 1.547139 1.680829 1.706220 1.797967 22.197780 22.511875 22.535008 22.605953 22.616325 22.724229 31.333986 41.441454 41.481309 41.522020 41.551991 29.116139 29.116239 29.116955 29.115441 22.047369 15.956916 15.956626 15.954410 15.956035 15.954427 15.954193 2.470070 2.580382 2.527416 2.843535 1.743021 1.849836 1.834612 1.989091 1.690217 1.899840 1.793219 2.035609 1.938205 1.650854 1.725437 1.792752 2.056759 1.407028 1.693840 1.442859 1.711241 2.121525 2.260805 1.571955 2.458587 2.492076 1.759190 2.679659 1.741899 2.556643 1.789150 1.779731 1.729306 2.515174 2.685021 2.045661 1.972208 1.599697 1.728214 2.002157 2.754697 2.446509 1.653154 1.530084 1.262727 1.276580 2.239582 1.847099 1.387227 1.375780 1.951630 2.470707 1.805476 2.189245 2.338941 2.290792 1.507336 1.536387 1.875403 1.873252 2.248744 1.612129 2.010698 2.514541 2.343792 2.138150 2.577932 2.997000 1.993016 2.146452 2.574213 2.573707 2.794881 2.534671 2.649127 2.625767 2.249500 2.488131 2.297003 2.962392 2.540654 2.890198 2.767110 2.822576 2.777332 2.749827 2.785382 2.967712 2.899437 2.650385 2.820617 2.617570 3.653020 3.248312 4.952251 5.048494 5.284564 5.241732 57.413748 57.406969 57.407432 57.394528 57.395383 57.381896 80.065498 105.851525 105.846293 105.842950 105.840575 5.840125361165D+02 PT806.500S 2017-04-17T02:30:34.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O O N C C C C C C H H H H H -0.387649 -0.365418 -0.253902 -0.154243 0.033435 0.082147 0.221714 0.293442 -0.350021 -0.434661 -0.172448 0.269764 0.233196 0.246138 0.374242 0.364262 0.00000 -10.01989 -10.01257 -9.99233 -9.94936 -9.93961 -9.93015 -1.11612 -1.01423 -0.99797 -0.95128 -0.82035 -0.76212 -0.70677 -0.65884 -0.60393 -0.58221 -0.52885 -0.50981 -0.48914 -0.47825 -0.46502 -0.44866 -0.43915 -0.39814 -0.38420 -0.37483 -0.36649 -0.33960 -0.33655 -0.30296 -0.27514 -0.26305 -0.25566 -0.24517 -0.22151 -0.14348 -0.05667 -0.05519 0.00001 0.03491 0.06832 0.07517 0.09673 0.11798 0.12721 0.14560 0.15225 0.16262 0.19493 0.21285 0.22958 0.24020 0.24270 0.25601 0.30217 0.30777 0.31423 0.32369 0.34244 0.35993 0.36196 0.36590 0.36743 0.37045 0.38452 0.41238 0.45845 0.46030 0.47433 0.48010 0.49917 0.52260 0.54312 0.57822 0.58419 0.60375 0.64891 0.65221 0.67017 0.69339 0.70160 0.71937 0.72165 0.72410 0.80142 0.82838 0.85250 0.89074 0.92936 0.94845 0.96054 1.01076 1.02590 1.07475 1.09756 1.11171 1.13212 1.20205 1.36618 1.40143 1.54714 1.68083 1.70622 1.79797 22.19778 22.51187 22.53501 22.60595 22.61632 22.72423 31.33399 41.44145 41.48131 41.52202 41.55199 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 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 -18.83053 -18.80984 -18.80647 -18.80258 -14.22307 -10.01989 -10.01257 -9.99233 -9.94936 -9.93961 -9.93015 -1.11612 -1.01423 -0.99797 -0.95128 -0.82035 -0.76212 -0.70677 -0.65884 -0.60393 -0.58221 -0.52885 -0.50981 -0.48914 -0.47825 -0.46502 -0.44866 -0.43915 -0.39814 -0.38420 -0.37483 -0.36649 -0.33960 -0.33655 -0.30296 -0.27514 -0.26305 -0.25566 -0.24517 -0.22151 -0.14348 -0.05667 -0.05519 0.00001 0.03491 0.06832 0.07517 0.09673 0.11798 0.12721 0.14560 0.15225 0.16262 0.19493 0.21285 0.22958 0.24020 0.24270 0.25601 0.30217 0.30777 0.31423 0.32369 0.34244 0.35993 0.36196 0.36590 0.36743 0.37045 0.38452 0.41238 0.45845 0.46030 0.47433 0.48010 0.49917 0.52260 0.54312 0.57822 0.58419 0.60375 0.64891 0.65221 0.67017 0.69339 0.70160 0.71937 0.72165 0.72410 0.80142 0.82838 0.85250 0.89074 0.92936 0.94845 0.96054 1.01076 1.02590 1.07475 1.09756 1.11171 1.13212 1.20205 1.36618 1.40143 1.54714 1.68083 1.70622 1.79797 22.19778 22.51187 22.53501 22.60595 22.61632 22.72423 31.33399 41.44145 41.48131 41.52202 41.55199 -0.00001 -0.00003 -0.00015 0.58054 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00767 0.00183 -0.11641 0.04116 0.02769 -0.00309 0.02574 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-0.06564 0.08071 0.00124 0.00866 0.00021 -0.13904 0.15306 -0.44313 0.00078 -0.00260 0.00240 -0.14726 -0.51332 -0.58301 -0.06922 0.33565 0.06904 -0.33461 0.15333 0.15672 0.35661 -0.03443 0.01843 -0.21252 -0.76277 -0.04755 -0.05377 -0.00990 -0.07713 -0.53709 0.17599 -0.34870 -0.00087 -0.00160 0.00335 -0.00328 0.01043 0.00263 0.00324 -0.00150 -0.02934 0.00837 -0.01338 0.00047 0.00017 0.00016 0.00002 0.00015 -0.00099 0.00042 0.00134 0.00079 -0.00060 0.00016 -0.00144 0.00727 -0.00055 -0.00102 -0.01060 0.00672 0.01440 0.02778 0.06537 0.03408 0.07498 0.00953 0.05824 0.00012 -0.04537 -0.02061 -0.01170 0.00004 -0.04298 0.03493 -0.00013 -0.06394 0.06571 -0.00006 -0.00001 -0.03479 0.00013 -0.05037 0.00001 0.00011 0.00003 -0.00011 1.12527 -0.73346 -0.18913 -0.00019 -0.14490 -0.11812 -0.02302 0.75211 -0.26958 -0.12465 -0.05344 -0.43848 0.83305 -0.00040 0.22571 0.14592 0.00005 -0.00009 -0.08629 -0.03053 -0.05434 -0.22042 0.01595 0.27507 -0.00120 -0.00009 0.08831 -0.47455 0.13530 -0.00040 0.12704 -0.31496 0.10332 -0.00012 -0.18487 0.01424 -0.07552 -0.24537 -0.00223 0.49607 0.17112 0.37374 -0.00104 0.01007 -0.00912 0.57065 0.09905 1.60239 -0.14393 -0.96935 0.11139 0.78052 -0.32759 -0.24469 -0.24737 -0.58970 -0.31403 0.45719 -0.22733 -0.14024 0.09947 -0.01310 -0.29397 0.24281 -0.16341 0.12744 -0.01628 -0.01332 -0.04478 0.03039 -0.06960 -0.00259 -0.00786 -0.01588 -0.00873 -0.00036 -0.00301 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 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 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 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.13232 0.85938 0.95092 0.89995 1.11881 1.09465 1.23869 0.25931 0.33232 0.49436 1.13235 0.85934 0.95624 0.89810 1.17963 0.97056 1.29472 0.38302 0.19657 0.50753 1.13271 0.85894 0.97798 0.95139 1.24685 0.93781 1.11770 0.43014 0.20207 0.43122 1.13278 0.85876 0.99710 0.93066 1.22712 1.02246 1.03114 0.35253 0.24135 0.35297 1.15965 0.83050 0.89079 0.65287 0.99440 0.93857 0.97652 0.17511 0.03797 0.31156 1.17421 0.81410 0.75041 0.35728 0.76529 0.92327 0.92700 -0.04650 -0.07552 0.25471 1.17448 0.81396 0.78029 0.31344 0.93598 0.81221 0.77495 0.00468 0.02083 0.18513 1.17445 0.81397 0.77834 0.31189 0.92427 0.80409 0.79861 -0.00411 -0.04425 0.18687 1.17431 0.81416 0.74910 0.54159 0.89103 0.94650 0.80456 0.06343 0.11358 0.24682 1.17428 0.81421 0.74177 0.54372 0.88673 0.93060 0.83406 0.02857 0.16514 0.28023 1.17445 0.81413 0.76219 0.51853 0.95426 0.91447 0.72348 0.12469 -0.04591 0.22563 0.50886 0.22159 0.51133 0.25753 0.51391 0.24524 0.44033 0.19454 0.48067 0.15101 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O O N C C C C C C H H H H H -0.380701 -0.378047 -0.286804 -0.146864 0.032062 0.155743 0.184042 0.255865 -0.345063 -0.399306 -0.165916 0.269549 0.231144 0.240849 0.365124 0.368322 0.00000 -2.19513780e+00 9.83348408e-01 4.70758041e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.5795 2.4994 0.1197 6.1149 -65.0182 -57.9752 -64.1686 -6.2789 0.0525 0.1321 -2.6309 4.4122 -1.7813 -6.2789 0.0525 0.1321 -48.1526 49.2651 5.8509 -18.6670 -3.3191 2.8117 10.3928 0.2627 3.1651 -0.4210 -1061.2066 -707.8965 -62.7445 13.6530 7.2921 -48.2628 -6.6326 5.3193 -8.9766 -296.8506 -197.7098 -152.1112 -2.2188 1.0222 3.4483 0 -586.5000135 3.158E-9 3.751E-5 -1.9560185,3.2803347,-1.3243162,-4.6682202,0.0390435,0.0981989 C01 [X(C6H5N1O4)] -2.1951378 0.9833484 0.0470758 @ 0.000043752 0.000013298 -0.000029966 0.000000403 0.000040226 -0.000002293 -0.000090744 0.000066040 0.000022085 -0.000037668 0.000013353 0.000005020 0.000117050 -0.000082794 -0.000026317 0.000034865 -0.000068078 -0.000019806 0.000061118 0.000040151 0.000014867 -0.000016728 0.000014226 0.000015267 -0.000031415 -0.000016088 -0.000008781 0.000026668 0.000064820 0.000011495 -0.000043256 -0.000052625 0.000001221 -0.000003943 -0.000004196 0.000005261 -0.000014776 -0.000006690 -0.000006914 -0.000004666 0.000002180 0.000006074 -0.000048799 -0.000013146 0.000015916 0.000008139 -0.000010678 -0.000003129 150.06849999999997 AuxInfo=1/0/N:11,9,10,7,8,6,5,1,2,3,4/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.1,11.1/rA:16OOO1O1NC3C3C3C3C3C3HHHHH/rB:;;;s3s4;s5;s1s6;s2s6;s7;s8;s9s10;s9;s10;s11;s1;s2;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2151 CBGUSER 000011760 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C6H5NO4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 150.06849999999997 0 1 AuxInfo=1/0/N:11,9,10,7,8,6,5,1,2,3,4/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.1,11.1/rA:16OOO1O1NC3C3C3C3C3C3HHHHH/rB:;;;s3s4;s5;s1s6;s2s6;s7;s8;s9s10;s9;s10;s11;s1;s2;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15869.inp" -scrdir="/scratch/" chk=000011760-Freq.chk nprocshared=12 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000011760 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 16 16 14 12 12 12 12 12 12 1 1 1 1 1 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 0 0 0 0 2 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000128 0.000049 0.002721 0.000603 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.098290e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 601.5683337662 120 284 120 40 40 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.06849999999997 AuxInfo=1/0/N:11,9,10,7,8,6,5,1,2,3,4/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.1,11.1/rA:16OOO1O1NC3C3C3C3C3C3HHHHH/rB:;;;s3s4;s5;s1s6;s2s6;s7;s8;s9s10;s9;s10;s11;s1;s2;/rC:;;;;;;;;;;;;;;;; 0.000000 4.914157 0.000000 2.489995 4.216971 0.000000 4.178795 2.599429 2.268941 0.000000 2.902223 2.882667 1.337515 1.276636 0.000000 2.474674 2.441763 2.383063 2.389873 1.451240 0.000000 1.367329 3.759011 2.775055 3.683899 2.503264 1.450879 0.000000 3.761144 1.390327 3.711893 2.891402 2.523663 1.438292 2.490441 0.000000 2.379137 4.243004 4.190989 4.866358 3.797430 2.479750 1.416103 2.852688 0.000000 4.207891 2.437090 4.845290 4.297995 3.801929 2.462612 2.841710 1.410040 2.453306 0.000000 3.666196 3.726329 5.027223 5.099384 4.287626 2.836690 2.440321 2.450060 1.402212 1.413972 0.000000 2.567911 5.334870 4.809263 5.806495 4.655774 3.457212 2.154331 3.944612 1.092155 3.454400 2.189139 0.000000 5.304097 2.675559 5.826074 4.977344 4.689923 3.455732 3.938198 2.170614 3.443069 1.096540 2.181889 4.360104 0.000000 4.540167 4.604540 6.095905 6.174044 5.382296 3.931333 3.430323 3.435349 2.162847 2.170629 1.094670 2.524435 2.500615 0.000000 1.035967 4.822865 1.555232 3.553245 2.325459 2.461177 1.938042 3.888237 3.229407 4.643481 4.377774 3.574087 5.724804 5.344928 0.000000 5.701325 0.992382 5.195975 3.559011 3.866066 3.271897 4.454582 1.964621 4.678492 2.470337 3.877524 5.757156 2.275056 4.577209 5.712962 0.000000 C6H5NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.06849999999997 AuxInfo=1/0/N:11,9,10,7,8,6,5,1,2,3,4/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.1,11.1/rA:16OOO1O1NC3C3C3C3C3C3HHHHH/rB:;;;s3s4;s5;s1s6;s2s6;s7;s8;s9s10;s9;s10;s11;s1;s2;/rC:;;;;;;;;;;;;;;;; 1.5196096 1.2110067 0.6739349 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= 2926 NPrTT= 15471 LenC2= 2788 LenP2D= 10210. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 4.68D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 119 119 119 119 119 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -586.160039673554 -586.218545673624 -0.058506000070 -586.172757365216 0.045788308408 -585.248723500827 0.924033864389 -585.248742502503 -0.000019001676 -584.877684693961 0.371057808542 -585.637689655780 -0.760004961819 -578.552500264839 7.085189390941 -586.212310104445 -7.659809839606 -586.068398878477 0.143911225968 -586.325605641304 -0.257206762827 -586.487505737890 -0.161900096586 -586.488962757637 -0.001457019747 -586.499116419297 -0.010153661660 -586.499998722745 -0.000882303448 -586.500033301119 -0.000034578374 -586.500045056245 -0.000011755126 -586.500046898688 -0.000001842443 -586.500047185695 -0.000000287007 -586.500047199001 -0.000000013307 -586.500047200850 -0.000000001849 -586.500047201026 -0.000000000176 -586.500047201040 -0.000000000015 -586.500047201032 0.000000000008 -586.500047201 24 5.840123823728e+02 -2.577390602144e+03 8.053098388040e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=27388576. IVT= 64138 IEndB= 64138 NGot= 2818572288 MDV= 2792150721 LenX= 2792150721 LenY= 2792135880 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= 7260 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 2818572004 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=27378608. 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 6.27D-15 1.96D-09 XBig12= 5.40D+02 1.52D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 6.27D-15 1.96D-09 XBig12= 5.66D+02 7.91D+00. 48 vectors produced by pass 2 Test12= 6.27D-15 1.96D-09 XBig12= 2.01D+00 1.69D-01. 48 vectors produced by pass 3 Test12= 6.27D-15 1.96D-09 XBig12= 2.07D-03 5.30D-03. 44 vectors produced by pass 4 Test12= 6.27D-15 1.96D-09 XBig12= 5.68D-07 8.40D-05. 10 vectors produced by pass 5 Test12= 6.27D-15 1.96D-09 XBig12= 3.06D-11 6.83D-07. 2 vectors produced by pass 6 Test12= 6.27D-15 1.96D-09 XBig12= 3.76D-15 7.31D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 248 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 91.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 123.896 -0.324 116.335 0.003 -0.003 34.088 277.951 -8.081 336.515 0.005 -0.040 48.141 (Enter /mnt/data/applications/G09/g09/l716.exe) PT368.400S 2017-04-17T02:31:11.000+02:00 -18.83053 -18.80985 -18.80648 -18.80258 -14.22308 -10.01990 -10.01257 -9.99234 -9.94936 -9.93962 -9.93015 -1.11613 -1.01423 -0.99797 -0.95128 -0.82035 -0.76212 -0.70677 -0.65884 -0.60393 -0.58222 -0.52885 -0.50981 -0.48914 -0.47825 -0.46503 -0.44866 -0.43915 -0.39813 -0.38420 -0.37483 -0.36649 -0.33960 -0.33655 -0.30296 -0.27514 -0.26305 -0.25566 -0.24517 -0.22151 -0.14349 -0.05667 -0.05518 0.00001 0.03491 0.06832 0.07517 0.09672 0.11797 0.12721 0.14560 0.15224 0.16260 0.19492 0.21284 0.22955 0.24018 0.24264 0.25601 0.30218 0.30775 0.31421 0.32369 0.34244 0.35997 0.36196 0.36590 0.36743 0.37041 0.38457 0.41238 0.45844 0.46031 0.47429 0.48009 0.49917 0.52260 0.54308 0.57822 0.58419 0.60372 0.64891 0.65222 0.67016 0.69338 0.70159 0.71936 0.72165 0.72409 0.80142 0.82836 0.85250 0.89073 0.92931 0.94845 0.96055 1.01072 1.02589 1.07468 1.09754 1.11171 1.13208 1.20204 1.36619 1.40144 1.54715 1.68082 1.70621 1.79796 22.19778 22.51188 22.53501 22.60595 22.61632 22.72423 31.33398 41.44145 41.48130 41.52201 41.55198 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O O N C C C C C C H H H H H -0.380688 -0.378059 -0.286781 -0.146817 0.032025 0.155675 0.183979 0.255871 -0.345002 -0.399312 -0.165915 0.269539 0.231167 0.240860 0.365123 0.368335 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O O O N C C C C C C -0.015565 -0.009724 -0.286781 -0.146817 0.032025 0.155675 0.183979 0.255871 -0.075463 -0.168145 0.074945 0.00000 2.28259313e+00 7.59824434e-01 2.21880896e-04 1.23895896e+02 -3.23762081e-01 1.16334662e+02 2.69909808e-03 -3.06170295e-03 3.40881054e+01 -7.2587 -0.0003 0.0003 0.0009 9.3265 12.5837 45.0641 113.2200 215.5334 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 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 45.0526 113.2167 215.5332 255.2800 281.7357 367.5070 377.1303 416.6015 439.7124 474.3858 515.5319 555.8138 573.3110 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