Gaussian 09 GINC-KIMIK2123 CBGUSER 000092830 EM64L-G09RevD.01 19-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 200.14859999999993 0 1 AuxInfo=1/0/N:5,6,7,9,8,10,11,13,12,14,3,4,15,16,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s4;s3;s4;s7;s8;s9;s10;s1s11s13;s2s12s14;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19849.inp" -scrdir="/scratch/" chk=000092830.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000092830 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 3 3 3 4 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 27 16 28 5 7 9 6 8 10 6 17 18 11 19 12 20 13 21 14 22 15 23 16 24 15 25 16 26 1.3609 0.9726 1.3608 0.9727 1.4545 1.3948 1.395 1.4335 1.4053 1.4055 1.355 1.0865 1.0861 1.3949 1.0859 1.3949 1.0866 1.3949 1.0874 1.3949 1.0881 1.3948 1.0868 1.3949 1.0867 1.3948 1.0866 1.3948 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 15 16 5 5 7 6 6 8 3 3 6 4 4 5 3 3 11 4 4 12 3 3 13 4 4 14 7 7 15 8 8 16 9 9 15 10 10 16 1 1 11 2 2 12 1 2 3 3 3 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 15 15 15 16 16 16 27 28 7 9 9 8 10 10 6 17 17 5 18 18 11 19 19 12 20 20 13 21 21 14 22 22 15 23 23 16 24 24 15 25 25 16 26 26 11 13 13 12 14 14 108.9026 108.911 120.0154 119.9784 120.0061 120.7506 120.7222 118.5272 124.9308 114.1504 120.8778 124.1574 115.0255 120.7807 119.9922 122.7545 117.2379 120.7408 122.3372 116.9035 119.994 121.0957 118.9103 120.732 120.5317 118.7363 120.0071 119.3144 120.6778 119.9972 119.7083 120.2937 119.9991 119.6633 120.3375 120.0045 119.2876 120.7078 119.9886 120.01 120.0014 119.9907 120.011 119.9983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 27 27 28 28 7 7 9 9 5 5 9 9 5 5 7 7 8 8 10 10 6 6 10 10 6 6 8 8 3 3 17 17 3 3 19 19 4 4 20 20 3 3 21 21 4 4 22 22 7 7 23 23 8 8 24 24 9 9 25 25 10 10 26 26 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 16 16 5 5 5 5 7 7 7 7 9 9 9 9 6 6 6 6 8 8 8 8 10 10 10 10 6 6 6 6 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 11 13 12 14 6 17 6 17 11 19 11 19 13 21 13 21 5 18 5 18 12 20 12 20 14 22 14 22 4 18 4 18 15 23 15 23 16 24 16 24 15 25 15 25 16 26 16 26 1 13 1 13 2 14 2 14 1 11 1 11 2 12 2 12 -0.0055 179.9744 -179.9998 -0.0074 19.999 -162.3252 -159.9689 17.7069 -179.9727 1.4971 -0.0047 -178.5349 179.9695 0.0726 0.0016 -179.8954 19.9916 -162.1953 -159.969 17.8442 -179.9671 1.6446 -0.0057 -178.394 179.9671 0.0564 0.0057 -179.905 178.7857 1.0922 1.2568 -176.4367 0.0034 -179.6902 178.6132 -1.0805 0.0058 -179.6678 178.4788 -1.1948 0.0029 -179.9688 179.9021 -0.0696 -0.0058 -179.9756 179.9065 -0.0633 179.981 0.0011 -0.3296 179.6905 179.9866 -0.0058 -0.3418 179.6659 -179.9841 -0.0042 -0.0126 179.9672 -179.9866 0.0058 -0.0172 179.9751 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 147 168 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 28 28 28 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= 7260 NPrTT= 37500 LenC2= 6239 LenP2D= 20878. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 6.07D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00239 0.01355 0.01904 0.01910 0.02018 0.02053 0.02083 0.02089 0.02118 0.02127 0.02137 0.02156 0.02156 0.02157 0.02157 0.02157 0.02158 0.02160 0.02161 0.02166 0.02169 0.02172 0.02211 0.02482 0.02626 0.14339 0.15093 0.15999 0.16000 0.16000 0.16000 0.16000 0.16002 0.16003 0.16013 0.16111 0.16804 0.20926 0.21991 0.22012 0.22160 0.22855 0.22938 0.23905 0.24285 0.24879 0.25000 0.25053 0.26773 0.35038 0.35079 0.35168 0.35193 0.35199 0.35219 0.35235 0.35254 0.35276 0.36413 0.37671 0.39690 0.41770 0.42029 0.42162 0.42381 0.43078 0.45624 0.45675 0.46008 0.46483 0.46508 0.46634 0.48226 0.50692 0.52684 0.52787 0.52841 0.55760 RFO step: Lambda=-5.34021197D-08. 1 2 0.00098002 0.00000042 0.00000038 0.00000027 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2.65683 1.86968 2.65667 1.86970 2.77727 2.69446 2.69753 2.77669 2.70083 2.69155 2.59248 2.07802 2.07851 2.65869 2.06965 2.65233 2.06962 2.65662 2.07287 2.66300 2.07290 2.68012 2.07534 2.67684 2.06757 2.67071 2.06706 2.67403 2.07482 1.93535 1.93490 2.15950 2.07715 2.04653 2.15889 2.07776 2.04654 2.21727 1.99859 2.06733 2.21653 1.99884 2.06781 2.11908 2.09477 2.06934 2.12205 2.09320 2.06794 2.12960 2.07668 2.07690 2.12664 2.07839 2.07816 2.09184 2.09320 2.09814 2.09081 2.11995 2.07243 2.08362 2.12220 2.07737 2.08433 2.09601 2.10285 2.14486 2.04262 2.09570 2.03785 2.14933 2.09600 -0.00371 3.13816 -3.14090 0.00085 -0.00155 3.13999 3.14005 -0.00159 3.14129 -0.00040 -0.00032 3.14118 -3.14139 0.00013 0.00022 -3.14145 0.00174 -3.14033 -3.13975 0.00136 -3.14122 0.00043 0.00028 -3.14126 3.14128 -0.00026 -0.00022 3.14142 3.14128 0.00018 -0.00026 -3.14135 0.00024 -3.14150 -3.14126 0.00019 -0.00013 3.14155 3.14141 -0.00010 -0.00004 -3.14152 -3.14156 0.00015 0.00001 3.14153 3.14155 -0.00011 -3.14136 -0.00005 0.00038 -3.14150 -3.14154 -0.00010 -0.00003 3.14142 3.14128 -0.00005 -0.00042 3.14144 3.14159 0.00015 0.00007 -3.14137 -0.00001 0.00001 -0.00002 0.00001 -0.00003 0.00005 -0.00001 0.00002 -0.00003 0.00004 -0.00001 0.00001 0.00001 -0.00004 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00003 0.00000 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00003 0.00003 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 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 -0.00016 0.00002 -0.00018 0.00002 -0.00003 0.00009 -0.00007 0.00004 -0.00007 0.00002 0.00005 -0.00001 -0.00001 -0.00010 0.00002 0.00003 0.00002 0.00001 0.00003 -0.00009 0.00002 0.00005 0.00001 -0.00004 0.00001 0.00000 0.00001 0.00010 0.00002 -0.00003 -0.00002 -0.00005 0.00008 -0.00003 -0.00007 0.00001 0.00006 -0.00013 0.00010 0.00003 -0.00015 0.00010 0.00006 0.00001 -0.00015 0.00013 0.00000 -0.00009 0.00008 0.00003 0.00004 -0.00006 -0.00006 0.00000 0.00006 0.00001 0.00006 -0.00007 -0.00002 -0.00010 0.00012 0.00000 -0.00007 0.00008 0.00004 0.00007 -0.00012 0.00005 -0.00003 -0.00002 0.00001 0.00000 -0.00002 0.00044 0.00042 -0.00007 -0.00005 -0.00051 -0.00039 -0.00050 -0.00038 0.00007 -0.00005 0.00006 -0.00005 -0.00006 -0.00009 -0.00006 -0.00008 -0.00104 -0.00092 -0.00100 -0.00087 0.00003 -0.00014 -0.00002 -0.00019 -0.00003 -0.00011 0.00001 -0.00007 0.00007 -0.00006 -0.00006 -0.00019 -0.00006 -0.00014 0.00006 -0.00003 -0.00001 -0.00009 0.00015 0.00008 0.00004 0.00003 0.00007 0.00006 0.00002 0.00003 0.00010 0.00011 0.00002 0.00004 0.00011 0.00012 0.00006 0.00005 0.00014 0.00012 -0.00002 -0.00003 -0.00001 -0.00002 -0.00007 -0.00005 -0.00008 -0.00006 0.00004 0.00001 0.00003 0.00000 -0.00006 0.00007 0.00001 0.00004 -0.00004 0.00008 -0.00006 0.00002 0.00002 -0.00006 -0.00001 0.00003 -0.00001 0.00003 0.00000 -0.00003 -0.00003 0.00005 0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00016 0.00015 0.00001 0.00002 -0.00003 0.00010 -0.00007 -0.00003 0.00002 0.00004 -0.00007 0.00002 0.00001 -0.00004 0.00001 -0.00011 0.00009 -0.00001 -0.00003 0.00003 0.00002 -0.00002 0.00000 0.00003 -0.00007 0.00004 0.00002 0.00007 -0.00009 0.00003 0.00000 -0.00003 0.00000 0.00003 -0.00003 -0.00001 0.00013 -0.00013 -0.00005 0.00007 -0.00002 0.00006 -0.00003 -0.00002 0.00091 0.00079 -0.00006 -0.00017 0.00051 0.00066 0.00054 0.00069 0.00001 0.00017 -0.00001 0.00014 0.00001 0.00002 0.00003 0.00005 -0.00064 -0.00046 -0.00061 -0.00042 -0.00007 -0.00004 -0.00011 -0.00008 0.00005 0.00013 0.00009 0.00017 0.00005 -0.00014 -0.00011 -0.00030 0.00002 0.00008 -0.00014 -0.00007 0.00007 0.00006 0.00005 0.00004 -0.00005 -0.00006 -0.00007 -0.00007 -0.00004 0.00004 -0.00012 -0.00004 -0.00017 -0.00004 -0.00024 -0.00010 -0.00012 -0.00002 -0.00011 -0.00001 0.00018 0.00005 0.00018 0.00006 0.00011 0.00000 0.00004 -0.00008 -0.00011 0.00004 -0.00015 0.00003 -0.00009 0.00016 -0.00006 0.00008 -0.00011 0.00010 0.00000 0.00001 0.00001 -0.00015 0.00002 0.00006 0.00002 0.00004 0.00004 -0.00012 -0.00001 0.00010 0.00003 -0.00002 0.00000 0.00000 -0.00001 0.00011 0.00004 0.00013 0.00013 -0.00003 0.00010 -0.00006 0.00003 -0.00006 0.00003 -0.00011 0.00015 -0.00004 -0.00013 0.00011 0.00002 0.00003 -0.00026 0.00023 -0.00001 -0.00011 0.00012 0.00005 0.00002 -0.00006 -0.00003 -0.00007 0.00010 0.00003 0.00013 -0.00016 0.00001 -0.00010 0.00009 0.00000 -0.00004 0.00004 0.00004 0.00021 -0.00024 0.00000 0.00004 -0.00004 0.00007 -0.00003 -0.00004 0.00135 0.00121 -0.00013 -0.00022 0.00000 0.00028 0.00004 0.00031 0.00008 0.00012 0.00005 0.00009 -0.00006 -0.00007 -0.00002 -0.00004 -0.00169 -0.00138 -0.00160 -0.00130 -0.00004 -0.00018 -0.00013 -0.00026 0.00002 0.00002 0.00010 0.00010 0.00012 -0.00020 -0.00017 -0.00048 -0.00004 -0.00006 -0.00008 -0.00010 0.00006 -0.00002 0.00020 0.00011 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00007 -0.00002 0.00007 -0.00015 0.00000 -0.00013 0.00002 -0.00006 0.00003 0.00002 0.00011 0.00016 0.00002 0.00018 0.00003 0.00005 -0.00005 -0.00004 -0.00014 2.65672 1.86972 2.65652 1.86973 2.77717 2.69462 2.69747 2.77677 2.70072 2.69165 2.59248 2.07803 2.07852 2.65853 2.06967 2.65239 2.06964 2.65666 2.07291 2.66288 2.07290 2.68022 2.07537 2.67683 2.06757 2.67071 2.06706 2.67414 2.07486 1.93548 1.93503 2.15947 2.07725 2.04647 2.15891 2.07770 2.04658 2.21716 1.99873 2.06729 2.21640 1.99895 2.06783 2.11911 2.09451 2.06956 2.12204 2.09309 2.06806 2.12965 2.07670 2.07684 2.12661 2.07831 2.07826 2.09187 2.09333 2.09798 2.09081 2.11986 2.07252 2.08362 2.12216 2.07741 2.08436 2.09622 2.10260 2.14487 2.04266 2.09565 2.03792 2.14929 2.09597 -0.00236 3.13937 -3.14103 0.00062 -0.00155 3.14027 3.14009 -0.00128 3.14137 -0.00028 -0.00027 3.14127 -3.14144 0.00006 0.00019 -3.14149 0.00005 3.14147 -3.14135 0.00007 -3.14126 0.00025 0.00015 -3.14152 3.14130 -0.00024 -0.00012 3.14152 3.14140 -0.00002 -0.00042 3.14135 0.00020 -3.14155 -3.14134 0.00009 -0.00006 3.14152 -3.14157 0.00001 -0.00005 -3.14155 -3.14155 0.00014 0.00000 -3.14158 3.14154 -0.00004 -3.14151 -0.00005 0.00025 -3.14148 3.14158 -0.00007 -0.00001 3.14153 3.14144 -0.00003 -0.00025 3.14147 -3.14155 0.00010 0.00003 -3.14150 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000012 0.004665 0.000980 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.088134e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 3 3 3 4 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 27 16 28 5 7 9 6 8 10 6 17 18 11 19 12 20 13 21 14 22 15 23 16 24 15 25 16 26 1.4059 0.9894 1.4059 0.9894 1.4697 1.4258 1.4275 1.4694 1.4292 1.4243 1.3719 1.0996 1.0999 1.4069 1.0952 1.4036 1.0952 1.4058 1.0969 1.4092 1.0969 1.4183 1.0982 1.4165 1.0941 1.4133 1.0938 1.415 1.0979 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 15 16 5 5 7 6 6 8 3 3 6 4 4 5 3 3 11 4 4 12 3 3 13 4 4 14 7 7 15 8 8 16 9 9 15 10 10 16 1 1 11 2 2 12 1 2 3 3 3 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 15 15 15 16 16 16 27 28 7 9 9 8 10 10 6 17 17 5 18 18 11 19 19 12 20 20 13 21 21 14 22 22 15 23 23 16 24 24 15 25 25 16 26 26 11 13 13 12 14 14 110.8874 110.8617 123.7303 119.012 117.2577 123.6951 119.0466 117.2583 127.04 114.5106 118.4494 126.9978 114.5252 118.477 121.4142 120.0214 118.5644 121.5844 119.9314 118.4842 122.0173 118.9852 118.9976 121.8477 119.0827 119.0696 119.8537 119.9315 120.2148 119.7943 121.4644 118.7413 119.3826 121.5932 119.0243 119.4231 120.0927 120.4842 122.8916 117.0338 120.0746 116.7604 123.1474 120.0921 -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|-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 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 27 27 28 28 7 7 9 9 5 5 9 9 5 5 7 7 8 8 10 10 6 6 10 10 6 6 8 8 3 3 17 17 3 3 19 19 4 4 20 20 3 3 21 21 4 4 22 22 7 7 23 23 8 8 24 24 9 9 25 25 10 10 26 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 15 15 16 16 5 5 5 5 7 7 7 7 9 9 9 9 6 6 6 6 8 8 8 8 10 10 10 10 6 6 6 6 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 11 13 12 14 6 17 6 17 11 19 11 19 13 21 13 21 5 18 5 18 12 20 12 20 14 22 14 22 4 18 4 18 15 23 15 23 16 24 16 24 15 25 15 25 16 26 16 26 1 13 1 13 2 14 2 14 1 11 1 11 2 12 2 -0.2125 179.8033 -179.9601 0.0485 -0.0888 179.908 179.9119 -0.0913 179.9825 -0.0229 -0.0182 179.9765 -179.9882 0.0075 0.0124 -179.9918 0.0998 180.0724 -179.8944 0.0781 -179.9784 0.0247 0.016 -179.9809 179.982 -0.0152 -0.0127 179.9902 179.982 0.0104 -0.0147 180.0137 0.0138 -179.9945 -179.9809 0.0108 -0.0072 179.9974 -180.0103 -0.0056 -0.0022 -179.9959 -179.9979 0.0084 0.0006 -180.0037 179.9977 -0.0065 -179.9867 -0.0029 0.0216 -179.9946 180.0029 -0.0055 -0.0016 179.99 179.9819 -0.0028 -0.0242 179.991 -180.0002 0.0087 0.0041 -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|-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 0 0 0 0 0 0 0 0 200.14859999999993 AuxInfo=1/0/N:5,6,7,9,8,10,11,13,12,14,3,4,15,16,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s4;s3;s4;s7;s8;s9;s10;s1s11s13;s2s12s14;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.029477 0.000000 4.150566 7.902634 0.000000 7.890008 4.171383 3.822764 0.000000 5.605030 6.463675 1.454464 2.464174 0.000000 6.476878 5.604925 2.491632 1.433543 1.354963 0.000000 3.658314 8.547584 1.394813 4.383395 2.467918 2.957118 0.000000 8.532088 3.658259 4.388861 1.405255 2.941969 2.467755 5.209896 0.000000 3.658480 8.808326 1.394971 4.911659 2.467594 3.712889 2.416098 5.241503 0.000000 8.835310 3.658333 4.939422 1.405501 3.707333 2.467621 5.271343 2.415922 6.094733 0.000000 2.386438 9.940152 2.415833 5.772842 3.746854 4.342573 1.394860 6.575354 2.789693 6.627549 0.000000 9.924761 2.386454 5.778424 2.434020 4.327424 3.746846 6.578782 1.394910 6.594108 2.789735 7.953805 0.000000 2.386737 10.165260 2.416015 6.183539 3.746710 4.888666 2.789824 6.600478 1.394888 7.299515 2.415911 7.966535 0.000000 10.186603 2.386533 6.206916 2.434127 4.880120 3.746735 6.627537 2.789675 7.290714 1.394910 7.996998 2.415922 8.554655 0.000000 1.360917 10.674342 2.789649 6.544944 4.244113 5.141486 2.415998 7.172633 2.415966 7.528059 1.394793 8.564771 1.394841 8.864544 0.000000 10.676427 1.360758 6.559130 2.810625 5.129034 4.244167 7.188253 2.416047 7.504873 2.415972 8.580286 1.394940 8.847249 1.394751 9.323203 0.000000 6.130186 6.271526 2.142187 2.729362 1.086480 2.127766 3.386161 2.674927 2.626755 4.084395 4.544637 3.993470 4.011038 5.047245 4.792187 5.010782 0.000000 6.295211 6.143675 2.755870 2.133494 2.126410 1.086063 2.697378 3.392622 4.096613 2.642349 4.017960 4.554187 5.064593 4.026483 5.032955 4.805387 3.093491 0.000000 4.508441 8.142936 2.182595 4.055678 2.732074 2.711117 1.085925 5.046393 3.417778 4.749618 2.124004 6.345841 3.874660 6.112471 3.380512 6.798360 3.769307 2.134890 0.000000 8.115268 4.505439 4.055998 2.188338 2.700221 2.737661 5.038455 1.086558 4.713894 3.420151 6.331707 2.120852 6.076702 3.874877 6.772044 3.378704 2.116853 3.776595 5.056679 0.000000 4.527430 8.595408 2.166833 4.995493 2.703390 4.021742 3.408752 5.074987 1.087381 6.242034 3.876931 6.344101 2.143513 7.311289 3.393925 7.355117 2.419631 4.625858 4.333428 4.432924 0.000000 8.644077 4.526087 5.034420 2.171012 4.024277 2.706778 5.119511 3.410400 6.259167 1.088116 6.395740 3.877659 7.339801 2.142252 7.398402 3.393368 4.622112 2.439641 4.481165 4.338844 6.554198 0.000000 2.640805 10.539061 3.396044 6.403174 4.613534 4.995594 2.147340 7.311256 3.876399 7.115859 1.086769 8.661241 3.405285 8.496935 2.161778 9.186328 5.491772 4.474283 2.424090 7.151549 4.963675 6.757016 0.000000 10.515966 2.634298 6.407449 3.414928 4.984326 4.617437 7.312188 2.151579 7.078819 3.876454 8.656526 1.086739 8.460390 3.402711 9.164620 2.157831 4.454321 5.502982 7.164005 2.425348 6.701845 4.964389 9.415215 0.000000 2.635359 10.919654 3.398482 7.057443 4.616706 5.829239 3.876429 7.356117 2.150979 8.208093 3.402885 8.686860 1.086618 9.419220 2.158106 9.631537 4.696700 6.082395 4.961241 6.750713 2.458353 8.295573 4.307654 9.097026 0.000000 10.947184 2.641577 7.080733 3.412132 5.819124 4.612957 7.385088 3.876301 8.201301 2.147029 8.721674 3.405441 9.422790 1.086686 9.653568 2.161987 6.064209 4.708143 6.787980 4.961544 8.268615 2.449662 9.139080 4.307595 10.308771 0.000000 0.972643 12.307673 4.559342 8.139392 5.991125 6.707831 3.779046 8.887414 4.327731 8.990140 2.390567 10.277047 3.187903 10.366002 1.912007 10.947673 6.638904 6.379068 4.445258 8.547850 5.284449 8.705144 2.216858 10.926758 3.579168 11.069615 0.000000 12.458296 0.972654 8.383651 4.580125 6.976974 5.991323 8.924053 4.327769 9.358077 3.779458 10.309262 3.187813 10.687183 2.390962 11.116141 1.911973 6.901607 6.386788 8.439840 5.266714 9.212570 4.467719 10.842369 3.578242 11.480402 2.218034 12.683968 0.000000 2.5972876 0.1657958 0.1578393 -9.90508 -9.90474 -9.90436 -9.90394 -9.90313 -9.90241 -9.90151 -9.89958 -9.89938 -9.89414 -9.89345 -0.99471 -0.99452 -0.79208 -0.78631 -0.72937 -0.69209 -0.68680 -0.68575 -0.64192 -0.58844 -0.57323 -0.56417 -0.54277 -0.51100 -0.50395 -0.50060 -0.45488 -0.44163 -0.42062 -0.41112 -0.40048 -0.39320 -0.38142 -0.37965 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1.32647 1.41818 1.45530 1.47286 1.72477 1.72754 22.25241 22.39103 22.50580 22.53204 22.57591 22.57747 22.60241 22.63302 22.70020 22.71624 22.73607 22.77285 22.80240 22.82508 41.52094 41.52170 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79485 -18.79461 -9.96447 -9.96444 -9.90515 -9.90508 -9.90474 -9.90436 -9.90394 -9.90313 -9.90241 -9.90151 -9.89958 -9.89938 -9.89414 -9.89345 -0.99471 -0.99452 -0.79208 -0.78631 -0.72937 -0.69209 -0.68680 -0.68575 -0.64192 -0.58844 -0.57323 -0.56417 -0.54277 -0.51100 -0.50395 -0.50060 -0.45488 -0.44163 -0.42062 -0.41112 -0.40048 -0.39320 -0.38142 -0.37965 -0.37042 -0.36902 -0.35630 -0.34361 -0.32990 -0.32475 -0.31259 -0.30752 -0.30217 -0.29601 -0.29215 -0.24879 -0.23191 -0.23107 -0.20834 -0.16727 -0.06647 -0.03852 -0.03802 -0.00414 0.03503 0.03645 0.03802 0.08310 0.09386 0.09882 0.11401 0.12707 0.13646 0.14444 0.15067 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13223 0.85949 0.94731 0.88079 1.07229 1.12017 1.29293 0.29977 0.30470 0.49884 1.13223 0.85949 0.94737 0.88053 1.02589 1.16809 1.29141 0.24564 0.36044 0.49717 1.17428 0.81389 0.75683 0.38039 0.92561 0.91068 0.80727 -0.14031 -0.28984 0.13492 1.17429 0.81389 0.75711 0.38068 0.92901 0.90697 0.80643 -0.14383 -0.28791 0.13549 1.17433 0.81390 0.75136 0.53773 0.91999 0.94322 0.77046 0.02901 0.14700 0.25533 1.17431 0.81391 0.75138 0.52733 0.92602 0.94417 0.77565 0.02364 0.15220 0.25594 1.17434 0.81397 0.75227 0.53686 0.92818 0.91868 0.78802 0.10272 0.15009 0.21883 1.17435 0.81398 0.75271 0.54286 0.93041 0.91414 0.78390 0.10579 0.13741 0.22440 1.17435 0.81402 0.75262 0.53633 0.92775 0.92322 0.78139 0.09173 0.16795 0.23103 1.17436 0.81401 0.75237 0.53500 0.92335 0.92084 0.78257 0.09713 0.17565 0.22968 1.17428 0.81406 0.74390 0.53346 0.93212 0.90425 0.82241 0.12926 0.14284 0.25975 1.17430 0.81407 0.74781 0.53251 0.92599 0.91773 0.80590 0.06724 0.16546 0.23604 1.17430 0.81409 0.74749 0.53391 0.93648 0.90666 0.80795 0.08795 0.13065 0.23675 1.17428 0.81409 0.74336 0.53455 0.93481 0.89996 0.82624 0.15611 0.09871 0.26019 1.17438 0.81400 0.77898 0.26427 0.77768 0.95736 0.83287 0.00311 -0.07170 0.15677 1.17438 0.81400 0.77917 0.26590 0.78149 0.95346 0.83226 -0.01364 -0.05630 0.15527 0.52328 0.25070 0.52345 0.24928 0.52140 0.24371 0.52118 0.24215 0.51963 0.23821 0.52000 0.24420 0.51957 0.26061 0.51564 0.23295 0.51554 0.23219 0.51920 0.26140 0.49374 0.15199 0.49370 0.15186 -0.3968 -2.9274 -0.0159 2.9542 -86.1156 -79.5557 -98.3332 0.6669 -7.4392 0.3741 1.8859 8.4458 -10.3316 0.6669 -7.4392 0.3741 -58.7475 1.3274 -0.1427 16.9819 -133.7862 7.4344 -0.2411 1.0931 0.1610 25.0649 -7180.3489 -538.1596 -173.5782 60.4598 -324.5529 -14.2066 0.4468 6.1205 -0.0912 -1150.4597 -1340.4712 -125.6940 14.4202 -0.5227 -1.6874 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.14859999999993 AuxInfo=1/0/N:5,6,7,9,8,10,11,13,12,14,3,4,15,16,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s4;s3;s4;s7;s8;s9;s10;s1s11s13;s2s12s14;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.362490 0.000000 4.260949 8.111778 0.000000 8.131908 4.260303 3.921108 0.000000 5.728581 6.661343 1.469666 2.543073 0.000000 6.687749 5.729394 2.543816 1.469359 1.371883 0.000000 3.751030 8.816486 1.425846 4.558085 2.553462 3.089135 0.000000 8.811972 3.696330 4.558428 1.429215 3.089241 2.555729 5.500545 0.000000 3.695383 9.050349 1.427470 5.035650 2.496503 3.797613 2.436198 5.374783 0.000000 9.090171 3.748756 5.034050 1.424305 3.794530 2.493967 5.374693 2.436382 6.276196 0.000000 2.480680 10.222407 2.470554 5.963028 3.837028 4.493696 1.406916 6.865061 2.813760 6.764412 0.000000 10.215337 2.403389 5.960230 2.472628 4.490619 3.837294 6.863089 1.403551 6.760323 2.817549 8.241624 0.000000 2.404212 10.426859 2.478282 6.340005 3.803056 5.013412 2.826838 6.765695 1.405822 7.507080 2.453107 8.156841 0.000000 10.463833 2.480779 6.339888 2.476420 5.011356 3.802653 6.768151 2.823427 7.507428 1.409198 8.163513 2.453342 8.791428 0.000000 1.405933 10.957003 2.856119 6.730602 4.324801 5.292673 2.444875 7.410718 2.433787 7.716162 1.418259 8.813677 1.413281 9.079720 0.000000 10.970850 1.405851 6.728561 2.855986 5.289401 4.324531 7.410870 2.439730 7.713251 2.438722 8.816963 1.416524 9.075327 1.415038 9.566260 0.000000 6.223129 6.478692 2.170265 2.787642 1.099642 2.128050 3.487925 2.782772 2.629879 4.190593 4.640806 4.145803 4.034897 5.208433 4.857976 5.187257 0.000000 6.532822 6.251234 2.789247 2.170367 2.128562 1.099899 2.784932 3.490993 4.195094 2.628844 4.151946 4.642994 5.213343 4.037144 5.194001 4.860521 3.097789 0.000000 4.632796 8.389896 2.189779 4.212049 2.803309 2.815897 1.095211 5.365741 3.438064 4.768286 2.156947 6.646718 3.921866 6.177400 3.428734 6.992575 3.876556 2.148818 0.000000 8.363191 4.555627 4.210161 2.191834 2.814557 2.804196 5.362543 1.095196 4.765603 3.437125 6.644436 2.153046 6.171278 3.918456 6.988008 3.423429 2.145677 3.877921 5.448943 0.000000 4.564868 8.803665 2.181383 5.073061 2.691578 4.063299 3.432560 5.111978 1.096916 6.424899 3.910662 6.435019 2.162097 7.532586 3.423752 7.534473 2.352976 4.698892 4.351090 4.323966 0.000000 8.865632 4.640408 5.074085 2.179622 4.062455 2.690710 5.115233 3.433946 6.428157 1.096933 6.443219 3.914464 7.536571 2.165922 7.542042 3.428861 4.696697 2.353219 4.329470 4.351368 6.753989 0.000000 2.744211 10.843411 3.461556 6.619456 4.724821 5.169983 2.174260 7.650281 3.911980 7.246804 1.098222 8.992878 3.449010 8.655950 2.187513 9.440837 5.615295 4.623891 2.478581 7.536398 5.008884 6.772347 0.000000 10.839933 2.592584 6.633866 3.470089 5.183913 4.736095 7.661976 2.184067 7.262620 3.911454 9.006878 1.094113 8.668352 3.435408 9.454054 2.166592 4.638803 5.624948 7.549103 2.497132 6.786288 5.008313 9.822112 0.000000 2.599897 11.194952 3.474528 7.222834 4.683180 5.964217 3.920533 7.502801 2.187242 8.452557 3.437513 8.866628 1.093842 9.694455 2.166550 9.876393 4.722803 6.249981 5.015434 6.797636 2.510776 8.548340 4.343414 9.279230 0.000000 11.229462 2.750449 7.211664 3.466392 5.953632 4.671491 7.490453 3.921368 8.444443 2.177818 8.858347 3.451257 9.684816 1.097949 9.868284 2.187269 6.241123 4.708304 6.786366 5.016404 8.539053 2.492695 9.248341 4.343269 10.624985 0.000000 0.989391 12.727438 4.732288 8.468746 6.192040 7.002157 3.938494 9.276154 4.416402 9.306971 2.542882 10.671766 3.245227 10.704738 1.986814 11.324494 6.813735 6.693770 4.645935 8.924892 5.370881 8.968147 2.383688 11.365963 3.571762 11.397826 0.000000 12.864584 0.989403 8.652223 4.736063 7.235484 6.179412 9.230096 4.421047 9.683560 3.941760 10.634875 3.245621 11.034047 2.545264 11.465226 1.986457 7.173178 6.552381 8.700221 5.366262 9.520928 4.661684 11.176201 3.565097 11.853573 2.393005 13.166083 0.000000 2.5786355 0.1576714 0.1485861 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= 178 178 178 178 178 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 7260 NPrTT= 37500 LenC2= 6164 LenP2D= 20587. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 6.24D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 176 176 176 176 176 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -689.935291800466 -690.029086778844 -0.093794978378 -690.178398622465 -0.149311843621 -690.188053842016 -0.009655219551 -690.204260958209 -0.016207116193 -690.205341100204 -0.001080141994 -690.205377188915 -0.000036088712 -690.205386154562 -0.000008965646 -690.205321628740 0.000064525821 -690.205321478413 0.000000150328 -690.205321827478 -0.000000349065 -690.205321866789 -0.000000039312 -690.205321877309 -0.000000010520 -690.205321877492 -0.000000000182 -690.205321877555 -0.000000000064 -690.205321877543 0.000000000013 -690.205321878 16 6.878404626541e+02 -3.468135303713e+03 1.160431277103e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148137180. IVT= 122750 IEndB= 122750 NGot= 4160749568 MDV= 4015778109 LenX= 4015778109 LenY= 4015743812 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.56098140e-01 -1.15170865e+00 -6.24464854e-03 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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.030220926 0.011583572 0.005529645 -0.025760601 0.019562156 -0.005540959 -0.027497354 -0.000914701 -0.002427062 -0.001338374 0.001392205 -0.001384388 0.009807757 0.002906255 0.001126341 0.004658171 -0.003322311 0.000925369 0.015470354 -0.015173115 -0.004414994 -0.012520045 0.008931900 -0.002469373 0.011875479 0.007531691 0.000881653 -0.003046428 -0.006491482 -0.000169396 -0.010591876 -0.009837259 -0.003330814 0.002162528 0.013930957 -0.004312920 0.005146829 0.015176510 0.005836969 0.006679394 -0.011350805 0.003786214 -0.013012086 0.001243928 0.000466462 0.012308848 -0.004980089 0.001849974 -0.006130624 0.006409866 0.002065967 0.005861446 -0.006906438 0.002168994 -0.006681351 -0.001252466 -0.001482491 0.005975635 0.001255819 -0.001487804 -0.003930114 0.004164323 0.001257099 0.004160511 -0.004231979 0.001264966 0.004483652 -0.006954729 -0.002536471 -0.004705873 0.003590289 -0.001311355 0.005740389 0.002102370 0.001137565 -0.006032254 -0.005511168 0.002399879 0.008873986 -0.012948224 -0.004039436 -0.012178926 -0.009907075 0.004210366 0.030220926 0.008721987 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -690.221248331505 -690.221345360186 -0.000097028681 -690.221345573681 -0.000000213495 -690.221384824539 -0.000039250858 -690.221384616304 0.000000208235 -690.221385147087 -0.000000530783 -690.221385182466 -0.000000035379 -690.221385210107 -0.000000027640 -690.221385210367 -0.000000000260 -690.221385210418 -0.000000000052 -690.221385210430 -0.000000000012 -690.221385210 11 6.867388426946e+02 -3.429955403130e+03 1.142013214486e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148137180. IVT= 122750 IEndB= 122750 NGot= 4160749568 MDV= 4015778109 LenX= 4015778109 LenY= 4015743812 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= 17020 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V -18.796839 -18.796552 -9.971071 -9.970804 -9.915116 -9.914874 -9.914039 -9.912895 -9.911365 -9.911117 -9.909094 -9.908541 -9.906884 -9.905477 -9.903612 -9.903101 -0.973869 -0.973599 -0.783762 -0.779103 -0.723609 -0.688277 -0.682876 -0.682659 -0.641415 -0.583901 -0.567115 -0.560661 -0.540424 -0.506039 -0.496670 -0.494932 -0.450474 -0.438605 -0.418766 -0.407641 -0.398049 -0.391078 -0.380456 -0.378882 -0.360871 -0.359333 -0.354033 -0.344523 -0.327882 -0.317181 -0.316518 -0.310764 -0.299099 -0.297612 -0.292002 -0.249737 -0.231660 -0.231549 -0.211096 -0.169037 -0.074403 -0.041945 -0.041301 -0.012648 0.028866 0.029180 0.032747 0.079085 0.087721 0.095521 0.103460 0.118075 0.118949 0.137651 0.142639 0.148667 0.150313 0.155009 0.160150 0.177759 0.191336 0.203253 0.211966 0.216768 0.227040 0.258232 0.259182 0.264659 0.274965 0.277816 0.289545 0.290788 0.299917 0.307072 0.312963 0.314246 0.329516 0.337537 0.342561 0.344005 0.345792 0.353332 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1.707480 1.605098 1.613365 1.784394 1.628456 1.485536 1.515269 1.655908 1.491654 1.429229 1.461837 1.258825 1.431909 1.399272 1.432739 1.306139 1.436320 1.196535 1.227854 1.241593 1.289429 1.567445 1.585189 1.789385 1.835544 1.282100 1.602063 1.434207 1.748965 1.548552 1.492808 1.135094 1.135040 1.629756 1.544555 1.502921 1.371938 1.374415 1.668340 1.469748 1.468694 1.635044 1.294945 1.370233 1.202933 1.728669 1.354494 1.700362 1.458293 1.618730 1.592127 1.405659 1.414067 1.477100 1.572066 1.292047 1.238195 1.620394 1.206903 1.262855 1.385989 1.297179 1.731864 1.285482 1.327214 1.312070 1.255896 1.385118 1.233985 1.365284 1.457782 1.319797 1.474876 1.591393 1.456134 2.214106 1.584057 1.473309 1.673345 1.752461 1.879314 1.485237 2.218168 1.526655 1.483585 1.968908 1.462876 1.928663 1.963259 2.013766 2.670802 2.459908 1.944098 1.492644 2.071851 1.554415 1.526119 2.234289 1.540676 2.141667 2.225233 2.444326 2.743457 2.746480 3.147039 3.277351 2.017544 2.051156 2.608991 2.554888 2.636608 2.630416 2.617791 2.230704 2.219363 2.263490 2.431478 2.685538 3.031828 2.673000 2.841266 2.768642 2.752480 2.871515 2.929716 2.797938 2.852542 2.946515 2.991847 3.082571 2.970663 2.847855 2.820978 2.716115 2.769462 2.611436 2.583841 2.648394 2.993888 2.749755 2.732216 2.717209 2.853787 2.902166 2.907129 5.066183 5.018188 57.410975 57.405882 57.407508 57.410402 57.407108 57.407387 57.398350 57.397758 57.395943 57.397979 57.397331 57.393531 57.380843 57.385001 105.845766 105.845698 6.867388426946D+02 PT1190.800S 2017-06-19T17:53:12.000+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 21 22 23 24 25 26 27 28 O O C C C C C C C C C C C C C C H H H H H H H H H H H H -0.408526 -0.408259 0.526299 0.527883 -0.342347 -0.344546 -0.383956 -0.379948 -0.400385 -0.404965 -0.456346 -0.387055 -0.376230 -0.442309 0.312275 0.313998 0.226017 0.227275 0.234885 0.236669 0.242163 0.235801 0.219821 0.251416 0.252268 0.219392 0.354270 0.354443 0.00000 -9.91487 -9.91404 -9.91289 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158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79684 -18.79655 -9.97107 -9.97080 -9.91512 -9.91487 -9.91404 -9.91289 -9.91136 -9.91112 -9.90909 -9.90854 -9.90688 -9.90548 -9.90361 -9.90310 -0.97387 -0.97360 -0.78376 -0.77910 -0.72361 -0.68828 -0.68288 -0.68266 -0.64141 -0.58390 -0.56711 -0.56066 -0.54042 -0.50604 -0.49667 -0.49493 -0.45047 -0.43860 -0.41877 -0.40764 -0.39805 -0.39108 -0.38046 -0.37888 -0.36087 -0.35933 -0.35403 -0.34452 -0.32788 -0.31718 -0.31652 -0.31076 -0.29910 -0.29761 -0.29200 -0.24974 -0.23166 -0.23155 -0.21110 -0.16904 -0.07440 -0.04194 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24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13231 0.85944 0.94911 0.89860 1.03539 1.10270 1.31481 0.30058 0.30505 0.53158 1.13231 0.85944 0.94914 0.89861 0.99703 1.14118 1.31466 0.25133 0.35457 0.53145 1.17435 0.81395 0.75481 0.41766 0.91052 0.91048 0.78455 -0.13501 -0.36956 0.21071 1.17436 0.81395 0.75492 0.41755 0.91029 0.91080 0.78424 -0.13547 -0.36866 0.21011 1.17436 0.81393 0.74886 0.55460 0.90974 0.93576 0.76815 0.01828 0.15799 0.25564 1.17436 0.81393 0.74882 0.55269 0.90996 0.93445 0.76958 0.01824 0.15703 0.25753 1.17437 0.81402 0.75096 0.55661 0.91892 0.93136 0.76048 0.10124 0.12749 0.23889 1.17438 0.81402 0.75110 0.55916 0.92405 0.92960 0.75675 0.10479 0.11946 0.24251 1.17440 0.81403 0.75249 0.55539 0.92083 0.93126 0.75348 0.09000 0.14753 0.25434 1.17440 0.81403 0.75238 0.55218 0.91646 0.93195 0.75761 0.09150 0.15044 0.25165 1.17433 0.81412 0.74368 0.53859 0.91755 0.91120 0.80484 0.09703 0.11435 0.28009 1.17434 0.81409 0.74899 0.54534 0.91891 0.92651 0.78287 0.05684 0.13939 0.25052 1.17434 0.81410 0.74787 0.55185 0.93083 0.91449 0.78590 0.08673 0.10792 0.24897 1.17432 0.81413 0.74241 0.54501 0.92481 0.90396 0.80790 0.13264 0.07533 0.27855 1.17448 0.81404 0.77611 0.32162 0.75400 0.96262 0.80594 -0.00745 -0.07937 0.19995 1.17448 0.81404 0.77619 0.32245 0.75854 0.95827 0.80554 -0.01533 -0.06983 0.19997 0.51831 0.26653 0.51865 0.26915 0.51781 0.25985 0.51773 0.25698 0.51607 0.25463 0.51616 0.25776 0.51359 0.26895 0.51136 0.23889 0.51142 0.23778 0.51352 0.26760 0.48486 0.16101 0.48481 0.16050 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O C C C C C C C C C C C C C C H H H H H H H H H H H H -0.429564 -0.429731 0.527527 0.527918 -0.337302 -0.336602 -0.374339 -0.375800 -0.393740 -0.392574 -0.395787 -0.357800 -0.362981 -0.399055 0.278061 0.275700 0.215153 0.212195 0.222336 0.225294 0.229298 0.226074 0.217466 0.249751 0.250795 0.218880 0.354132 0.354692 0.00000 -1.58268307e-01 -1.23273050e+00 2.20583985e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4023 -3.1333 0.0056 3.1590 -82.3642 -77.9164 -101.7483 0.4389 -0.1588 0.0359 4.9788 9.4266 -14.4053 0.4389 -0.1588 0.0359 -58.1998 0.8646 -0.0292 17.0267 -152.1856 0.6305 0.3134 1.0167 -0.1697 1.4973 -7267.5630 -579.3087 -111.8475 50.3007 29.0687 -3.7141 -0.2845 41.5244 -0.6701 -1194.6002 -1464.9603 -143.6993 -0.4115 10.2388 0.1948 0 -690.2213852 5.801E-9 2.706E-5 3.7016063,7.0084162,-10.7100226,0.3263075,-0.1180944,0.026657 C01 [X(C14H12O2)] -0.1582683 -1.2327305 0.0022058 @ -0.000023322 0.000007571 0.000034387 0.000034105 -0.000012999 0.000004870 -0.000067159 0.000053554 0.000001205 -0.000006806 0.000078604 -0.000005475 0.000026273 -0.000003911 0.000004816 0.000027740 -0.000016307 0.000022185 0.000101102 -0.000056034 -0.000002696 0.000012823 -0.000019417 0.000004554 -0.000006899 -0.000023781 0.000001161 -0.000057694 -0.000029953 -0.000011448 -0.000082752 -0.000006127 0.000013302 -0.000021569 -0.000011100 -0.000000949 0.000009848 0.000009413 -0.000004615 0.000073153 -0.000036964 -0.000000979 0.000038656 0.000024398 -0.000014705 -0.000043623 0.000032213 -0.000000319 -0.000015127 0.000004881 -0.000016263 0.000009481 -0.000006209 0.000001580 -0.000024600 0.000012472 -0.000006773 0.000013636 -0.000005495 0.000002594 -0.000003232 0.000008769 0.000000113 0.000009350 0.000005638 0.000002265 0.000018289 0.000001699 -0.000001787 0.000003120 -0.000001375 -0.000000847 -0.000002474 0.000001305 -0.000002908 -0.000022737 0.000005269 0.000002471 0.000012137 -0.000008107 -0.000022702 -0.000011717 -0.000008005 -0.000003038 200.14859999999993 AuxInfo=1/0/N:5,6,7,9,8,10,11,13,12,14,3,4,15,16,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s4;s3;s4;s7;s8;s9;s10;s1s11s13;s2s12s14;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000092830 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C14H12O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 200.14859999999993 0 1 AuxInfo=1/0/N:5,6,7,9,8,10,11,13,12,14,3,4,15,16,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s4;s3;s4;s7;s8;s9;s10;s1s11s13;s2s12s14;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20783.inp" -scrdir="/scratch/" chk=000092830-Freq.chk nprocshared=8 mem=31GB #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 000092830 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000099 0.000027 0.004936 0.001167 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.926681e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 910.9819602723 184 432 184 56 56 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 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.14859999999993 AuxInfo=1/0/N:5,6,7,9,8,10,11,13,12,14,3,4,15,16,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s4;s3;s4;s7;s8;s9;s10;s1s11s13;s2s12s14;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.362490 0.000000 4.260949 8.111777 0.000000 8.131909 4.260302 3.921108 0.000000 5.728581 6.661343 1.469666 2.543073 0.000000 6.687748 5.729394 2.543815 1.469359 1.371883 0.000000 3.751030 8.816485 1.425846 4.558085 2.553462 3.089134 0.000000 8.811972 3.696330 4.558428 1.429215 3.089241 2.555730 5.500545 0.000000 3.695383 9.050348 1.427471 5.035650 2.496503 3.797613 2.436198 5.374783 0.000000 9.090171 3.748756 5.034049 1.424305 3.794530 2.493967 5.374693 2.436382 6.276196 0.000000 2.480680 10.222406 2.470554 5.963028 3.837028 4.493695 1.406916 6.865061 2.813760 6.764411 0.000000 10.215337 2.403389 5.960229 2.472627 4.490619 3.837294 6.863088 1.403550 6.760323 2.817548 8.241624 0.000000 2.404212 10.426859 2.478283 6.340006 3.803056 5.013412 2.826838 6.765695 1.405822 7.507080 2.453108 8.156841 0.000000 10.463833 2.480779 6.339888 2.476420 5.011356 3.802653 6.768151 2.823427 7.507428 1.409198 8.163512 2.453342 8.791428 0.000000 1.405933 10.957003 2.856120 6.730603 4.324801 5.292673 2.444875 7.410719 2.433788 7.716162 1.418260 8.813677 1.413281 9.079721 0.000000 10.970850 1.405851 6.728561 2.855986 5.289401 4.324531 7.410870 2.439730 7.713251 2.438722 8.816963 1.416524 9.075327 1.415038 9.566261 0.000000 6.223128 6.478692 2.170265 2.787642 1.099642 2.128050 3.487925 2.782772 2.629879 4.190592 4.640806 4.145803 4.034897 5.208433 4.857976 5.187257 0.000000 6.532822 6.251234 2.789247 2.170368 2.128563 1.099899 2.784932 3.490994 4.195095 2.628844 4.151946 4.642994 5.213344 4.037144 5.194002 4.860521 3.097790 0.000000 4.632796 8.389896 2.189779 4.212050 2.803310 2.815897 1.095211 5.365742 3.438064 4.768286 2.156946 6.646718 3.921866 6.177401 3.428734 6.992576 3.876557 2.148819 0.000000 8.363191 4.555626 4.210161 2.191833 2.814557 2.804196 5.362543 1.095196 4.765602 3.437125 6.644435 2.153046 6.171279 3.918455 6.988009 3.423429 2.145677 3.877921 5.448943 0.000000 4.564868 8.803664 2.181383 5.073061 2.691578 4.063299 3.432559 5.111978 1.096915 6.424899 3.910662 6.435019 2.162097 7.532586 3.423752 7.534473 2.352976 4.698893 4.351090 4.323966 0.000000 8.865632 4.640408 5.074085 2.179623 4.062455 2.690710 5.115234 3.433947 6.428158 1.096934 6.443219 3.914463 7.536571 2.165922 7.542043 3.428862 4.696698 2.353219 4.329471 4.351368 6.753990 0.000000 2.744212 10.843411 3.461557 6.619456 4.724821 5.169983 2.174261 7.650281 3.911981 7.246804 1.098222 8.992878 3.449011 8.655950 2.187514 9.440837 5.615296 4.623891 2.478580 7.536398 5.008884 6.772347 0.000000 10.839933 2.592583 6.633866 3.470089 5.183913 4.736096 7.661977 2.184067 7.262620 3.911454 9.006879 1.094113 8.668353 3.435408 9.454055 2.166592 4.638803 5.624948 7.549104 2.497133 6.786289 5.008313 9.822113 0.000000 2.599898 11.194951 3.474528 7.222834 4.683180 5.964217 3.920533 7.502801 2.187242 8.452557 3.437513 8.866627 1.093842 9.694454 2.166550 9.876393 4.722803 6.249981 5.015434 6.797636 2.510775 8.548340 4.343414 9.279229 0.000000 11.229462 2.750448 7.211663 3.466392 5.953632 4.671491 7.490453 3.921368 8.444443 2.177818 8.858346 3.451256 9.684816 1.097949 9.868284 2.187269 6.241123 4.708303 6.786366 5.016404 8.539053 2.492694 9.248341 4.343269 10.624984 0.000000 0.989392 12.727438 4.732289 8.468746 6.192041 7.002157 3.938494 9.276154 4.416403 9.306971 2.542882 10.671766 3.245228 10.704739 1.986814 11.324495 6.813735 6.693770 4.645934 8.924892 5.370881 8.968148 2.383689 11.365964 3.571763 11.397826 0.000000 12.864584 0.989402 8.652222 4.736062 7.235484 6.179412 9.230095 4.421047 9.683559 3.941760 10.634874 3.245620 11.034046 2.545264 11.465226 1.986456 7.173178 6.552381 8.700221 5.366262 9.520928 4.661684 11.176201 3.565096 11.853572 2.393005 13.166083 0.000000 C14H12O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.14859999999993 AuxInfo=1/0/N:5,6,7,9,8,10,11,13,12,14,3,4,15,16,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s4;s3;s4;s7;s8;s9;s10;s1s11s13;s2s12s14;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.5786353 0.1576714 0.1485861 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= 7260 NPrTT= 37500 LenC2= 6164 LenP2D= 20587. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 6.24D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 176 176 176 176 176 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -689.973572517262 -690.064996228935 -0.091423711672 -690.198381086973 -0.133384858039 -690.207150125378 -0.008769038404 -690.219805786449 -0.012655661072 -690.221291204399 -0.001485417950 -690.221342932845 -0.000051728446 -690.221348875585 -0.000005942740 -690.221387515469 -0.000038639884 -690.221387605686 -0.000000090217 -690.221387732010 -0.000000126324 -690.221387841891 -0.000000109881 -690.221387846522 -0.000000004632 -690.221387846562 -0.000000000040 -690.221387846614 -0.000000000052 -690.221387846608 0.000000000006 -690.221387847 16 6.867388416571e+02 -3.429955426717e+03 1.142013236941e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137484. IVT= 123054 IEndB= 123054 NGot= 4160749568 MDV= 4015777805 LenX= 4015777805 LenY= 4015743508 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= 17020 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 4160749100 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148022850. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 8.24D-15 1.15D-09 XBig12= 1.58D+03 3.63D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.24D-15 1.15D-09 XBig12= 2.48D+02 4.89D+00. 84 vectors produced by pass 2 Test12= 8.24D-15 1.15D-09 XBig12= 1.00D+00 9.08D-02. 84 vectors produced by pass 3 Test12= 8.24D-15 1.15D-09 XBig12= 5.18D-04 1.84D-03. 66 vectors produced by pass 4 Test12= 8.24D-15 1.15D-09 XBig12= 6.24D-08 1.92D-05. 11 vectors produced by pass 5 Test12= 8.24D-15 1.15D-09 XBig12= 4.32D-12 2.26D-07. 2 vectors produced by pass 6 Test12= 8.24D-15 1.15D-09 XBig12= 1.21D-15 3.34D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 415 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 389.718 6.652 153.818 0.004 0.006 61.546 774.967 31.616 336.177 0.011 0.001 88.940 (Enter /mnt/data/applications/G09/g09/l716.exe) PT917.900S 2017-06-19T17:55:39.000+02:00 -18.79684 -18.79655 -9.97107 -9.97080 -9.91512 -9.91487 -9.91404 -9.91289 -9.91136 -9.91112 -9.90909 -9.90854 -9.90688 -9.90548 -9.90361 -9.90310 -0.97387 -0.97360 -0.78376 -0.77910 -0.72361 -0.68828 -0.68288 -0.68266 -0.64141 -0.58390 -0.56711 -0.56066 -0.54042 -0.50604 -0.49667 -0.49493 -0.45047 -0.43860 -0.41877 -0.40764 -0.39805 -0.39108 -0.38046 -0.37888 -0.36087 -0.35933 -0.35403 -0.34452 -0.32788 -0.31718 -0.31652 -0.31076 -0.29910 -0.29761 -0.29200 -0.24974 -0.23166 -0.23155 -0.21110 -0.16904 -0.07440 -0.04194 -0.04130 -0.01265 0.02887 0.02918 0.03275 0.07908 0.08772 0.09552 0.10346 0.11807 0.11895 0.13765 0.14264 0.14867 0.15031 0.15501 0.16015 0.17776 0.19134 0.20325 0.21197 0.21677 0.22704 0.25823 0.25919 0.26466 0.27497 0.27782 0.28955 0.29079 0.29992 0.30707 0.31296 0.31425 0.32952 0.33754 0.34256 0.34401 0.34579 0.35333 0.36017 0.36091 0.36496 0.37850 0.38576 0.38718 0.39750 0.39883 0.40226 0.41703 0.41778 0.42323 0.42761 0.43852 0.44235 0.45565 0.46750 0.47283 0.48713 0.49939 0.50197 0.50390 0.50431 0.54577 0.55438 0.58000 0.58727 0.62234 0.63774 0.64911 0.66464 0.67835 0.68428 0.69124 0.69264 0.70752 0.73023 0.74567 0.75947 0.76542 0.83910 0.85850 0.87606 0.90617 0.91468 0.93468 0.93593 0.95054 0.96111 0.97921 1.00716 1.01933 1.03953 1.04763 1.05785 1.06586 1.07371 1.12785 1.16274 1.19861 1.23120 1.26514 1.31391 1.32654 1.34247 1.43374 1.46739 1.49580 1.71280 1.71871 22.24668 22.38629 22.49403 22.52167 22.56909 22.57045 22.58909 22.61804 22.69190 22.70727 22.72529 22.76002 22.77297 22.80398 41.51299 41.51369 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O C C C C C C C C C C C C C C H H H H H H H H H H H H -0.429563 -0.429732 0.527542 0.527934 -0.337304 -0.336604 -0.374362 -0.375822 -0.393734 -0.392567 -0.395782 -0.357794 -0.362988 -0.399061 0.278066 0.275699 0.215153 0.212195 0.222340 0.225298 0.229299 0.226074 0.217464 0.249749 0.250797 0.218883 0.354130 0.354692 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 15 16 O O C C C C C C C C C C C C C C -0.075433 -0.075040 0.527542 0.527934 -0.122151 -0.124409 -0.152022 -0.150525 -0.164435 -0.166493 -0.178318 -0.108045 -0.112191 -0.180178 0.278066 0.275699 0.00000 1.51026177e-01 1.23363425e+00 3.23023886e-03 3.89717519e+02 6.65167699e+00 1.53817862e+02 3.58866141e-03 6.33629494e-03 6.15458413e+01 -2.3711 -0.0010 -0.0009 -0.0007 4.0896 5.8513 24.5946 39.2789 62.0635 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.5935 39.2775 62.0634 79.6633 171.8298 181.7574 188.8941 243.8170 334.4232 358.6975 359.9415 363.1571 385.5046 397.7211 410.9683 414.7107 461.8834 477.1451 498.2854 535.1697 565.9525 633.2592 640.1302 714.6285 734.3219 758.4312 788.8730 799.1462 804.2798 823.1867 831.3615 836.4067 867.4883 884.2630 929.9058 935.3928 957.7249 960.4960 982.5771 999.3380 999.9300 1101.2883 1104.5616 1142.7238 1147.0977 1180.3834 1182.5457 1201.5254 1234.5080 1252.2234 1262.0700 1290.5084 1303.6671 1332.0898 1336.8705 1387.4683 1398.5221 1430.0728 1435.9357 1498.4737 1511.2831 1584.6421 1587.5835 1616.0041 1627.0133 1646.7067 3084.6490 3095.9041 3109.9167 3110.7395 3126.6066 3135.7438 3139.7920 3146.9576 3169.8542 3171.2466 3581.0066 3581.6662 3.5010 6.8875 5.6117 5.0595 6.5554 2.5012 5.7837 6.3537 3.4401 1.1250 4.6289 1.1279 4.3121 3.8513 2.8943 3.2219 8.4174 3.8913 2.3986 2.3559 6.7368 7.0982 6.9027 3.3179 3.4999 5.7014 5.5933 1.3755 1.3367 1.4150 6.1047 1.6089 4.3612 1.9300 1.3653 1.4611 1.3571 1.3709 1.1622 2.7793 2.7384 1.4768 1.4829 1.3873 1.3416 1.1103 1.1138 2.6568 1.5344 2.6024 1.9806 2.5558 1.5311 1.3929 1.2601 4.6529 4.1204 3.6466 3.1240 2.6183 2.8978 6.1643 5.9968 5.9061 6.3668 5.4243 1.0912 1.0860 1.0887 1.0874 1.0895 1.0956 1.0888 1.0944 1.0961 1.0953 1.0660 1.0660 0.0012 0.0063 0.0127 0.0189 0.1140 0.0487 0.1216 0.2225 0.2267 0.0853 0.3533 0.0876 0.3776 0.3589 0.2880 0.3265 1.0580 0.5220 0.3509 0.3976 1.2713 1.6771 1.6665 0.9983 1.1119 1.9323 2.0508 0.5176 0.5094 0.5649 2.4859 0.6632 1.9337 0.8891 0.6956 0.7532 0.7334 0.7452 0.6611 1.6353 1.6132 1.0553 1.0659 1.0673 1.0401 0.9114 0.9177 2.2598 1.3778 2.4043 1.8587 2.5078 1.5331 1.4563 1.3269 5.2773 4.7482 4.3939 3.7952 3.4640 3.8995 9.1200 8.9052 9.0873 9.9300 8.6661 6.1172 6.1328 6.2036 6.1994 6.2751 6.3471 6.3242 6.3859 6.4893 6.4900 8.0538 8.0574 0.0002 0.3297 0.1382 0.1600 0.8386 0.0040 0.0042 2.6963 0.6757 119.5094 1.0502 175.5678 1.8386 29.6076 0.0675 0.5227 43.6502 0.4463 0.1800 64.9543 0.4320 1.6002 0.3761 0.0143 2.4190 36.8218 0.1703 1.0771 32.2796 3.0804 23.4959 104.0228 0.9025 0.1424 3.6498 0.0541 4.9961 2.2745 54.0657 0.0122 2.1668 22.9695 132.2007 410.8249 190.8102 15.2557 1.9963 0.1034 23.0036 2.0198 112.0789 28.7870 1.7028 0.0615 12.8268 53.4782 4.4015 8.2276 0.8342 5.5813 276.3330 15.5201 3.0409 1.6659 143.2845 0.4745 1.7120 48.2670 30.0004 20.5665 14.8987 26.9162 2.5522 14.3570 10.3673 11.0827 112.1587 40.2137 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.18 0.00 0.00 0.17 0.00 0.00 -0.16 0.00 0.00 -0.16 0.00 0.00 0.17 0.00 0.00 0.17 0.00 0.00 -0.17 0.00 0.00 -0.17 0.00 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