Gaussian 09 GINC-KIMIK2026 CBGUSER 000102911 EM64L-G09RevD.01 30-Jul-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 116.0737 0 1 AuxInfo=1/0/N:9,8,7,6,5,4,3,2,1/rA:23OOCCCCCCCHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s4;s5;s6s7;s1;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32005.inp" -scrdir="/scratch/" chk=000102911.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000102911 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 12 12 12 12 12 12 12 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 3 9 4 20 4 5 10 6 11 7 12 13 8 14 15 8 16 17 18 19 21 22 23 1.4268 1.4192 1.4267 0.9726 1.5299 1.5283 1.0986 1.5283 1.0969 1.5242 1.0954 1.0979 1.5241 1.0967 1.0979 1.5258 1.097 1.0959 1.0969 1.0958 1.0944 1.0936 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 1 1 1 4 4 5 2 2 2 3 3 6 3 3 3 7 7 12 4 4 4 8 8 14 5 5 5 8 8 16 6 6 6 7 7 18 1 1 1 21 21 22 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 20 4 5 10 5 10 10 3 6 11 6 11 11 7 12 13 12 13 13 8 14 15 14 15 15 8 16 17 16 17 17 7 18 19 18 19 19 21 22 23 22 23 23 111.3395 107.4107 108.5853 108.9626 108.3032 111.6851 108.8258 110.4011 108.586 108.9688 107.0963 111.6781 110.3927 109.9881 111.938 111.3899 109.8713 107.4927 109.8641 106.0941 111.947 109.6344 109.6067 110.0973 109.7903 105.5665 111.4273 109.5013 109.7242 109.4763 109.6325 106.9742 111.4182 109.4683 109.6926 109.4957 109.6763 106.9856 107.6042 111.0283 112.131 106.9599 107.8163 111.0473 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 3 3 3 20 20 20 1 1 1 5 5 5 10 10 10 1 1 1 4 4 4 10 10 10 2 2 2 3 3 3 11 11 11 3 3 3 12 12 12 13 13 13 4 4 4 14 14 14 15 15 15 5 5 5 16 16 16 17 17 17 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 3 3 3 9 9 9 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 5 10 21 22 23 3 6 11 2 6 11 2 6 11 2 6 11 7 12 13 7 12 13 7 12 13 8 14 15 8 14 15 8 14 15 8 16 17 8 16 17 8 16 17 7 18 19 7 18 19 7 18 19 6 18 19 6 18 19 6 18 19 178.1485 -59.9987 60.1264 -162.1702 81.0958 -43.7737 57.2186 179.0671 -61.9937 -66.6257 173.1951 50.4972 173.199 53.0197 -69.6782 51.0643 -69.1149 168.1872 -173.6779 65.9388 -51.3285 -53.7241 -174.1074 68.6253 67.5009 -52.8824 -170.1497 -173.6864 63.8278 -51.6108 -53.732 -176.2178 68.3436 69.1966 -53.2891 -168.7277 54.6586 -66.6034 176.2684 177.2868 56.0247 -61.1034 -67.6949 171.043 53.9149 54.6653 -66.593 176.3028 176.887 55.6287 -61.4755 -67.3052 171.4365 54.3322 -54.9434 66.2989 -176.5903 66.3332 -172.4245 -55.3137 -176.6065 -55.3642 61.7466 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 138 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 23 23 23 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= 3403 NPrTT= 16884 LenC2= 3327 LenP2D= 12066. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 1.56D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00432 0.00613 0.00643 0.00674 0.01188 0.01382 0.02027 0.02057 0.03917 0.04156 0.04267 0.04714 0.04810 0.04829 0.04920 0.05566 0.05649 0.06012 0.06121 0.07207 0.07640 0.08014 0.08132 0.08185 0.08210 0.08870 0.09601 0.10080 0.10622 0.12079 0.13020 0.15116 0.15626 0.15986 0.16139 0.16580 0.17527 0.18155 0.21293 0.25867 0.28078 0.28163 0.28576 0.29748 0.30086 0.30535 0.33856 0.33916 0.33943 0.34008 0.34023 0.34076 0.34132 0.34145 0.34167 0.34225 0.34271 0.34400 0.34517 0.41367 0.42272 0.43926 0.52749 RFO step: Lambda=-2.27159436D-07. 1 2 3 0.00118155 0.00000169 0.00000000 0.00000164 0.00000076 0.00000076 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 2.79823 2.76340 2.77165 1.87878 2.90893 2.91330 2.10735 2.90007 2.10551 2.93090 2.09142 2.09427 2.92581 2.08849 2.09383 2.92761 2.09703 2.09120 2.09646 2.09091 2.08206 2.09477 2.09896 1.99239 1.84747 1.82433 1.97991 1.89602 1.94014 1.89600 1.92342 1.92666 1.89100 1.91928 1.93849 1.87098 1.91764 1.92302 1.93042 1.89512 1.92327 1.91887 1.87229 1.93391 1.90178 1.89404 1.93939 1.92528 1.86764 1.94376 1.90901 1.91453 1.90547 1.92605 1.86318 1.94401 1.91108 1.91751 1.90498 1.92139 1.86304 1.85245 1.95333 1.94203 1.90281 1.90986 1.90228 2.86060 -1.30633 0.83901 -3.02348 1.18577 -0.94725 0.83822 2.96442 -1.22262 -1.03246 -3.13035 1.05779 3.10836 1.01047 -1.08458 0.98915 -1.10874 3.07939 -3.04304 1.10943 -0.94059 -0.99312 -3.12384 1.10933 1.10999 -1.02074 -3.07075 -3.10257 1.04161 -0.98622 -0.98364 -3.12265 1.13270 1.08345 -1.05555 -3.08339 0.96706 -1.14069 3.10446 3.10200 0.99426 -1.04378 -1.12104 3.05440 1.01636 0.95877 -1.14991 3.09249 3.07575 0.96707 -1.07372 -1.13905 3.03546 0.99467 -0.95596 1.15628 -3.08744 1.15385 -3.01709 -0.97762 -3.08672 -0.97447 1.06499 -0.00018 -0.00019 0.00002 0.00000 -0.00003 -0.00002 0.00004 0.00000 0.00002 -0.00001 0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00004 0.00004 -0.00004 0.00007 -0.00002 -0.00001 0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00003 0.00001 -0.00001 0.00000 -0.00004 0.00000 0.00001 0.00001 -0.00002 -0.00003 -0.00001 0.00003 0.00002 0.00004 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00051 -0.00055 -0.00016 -0.00011 0.00000 -0.00008 0.00012 0.00015 0.00002 -0.00010 0.00013 0.00009 -0.00005 0.00013 0.00006 -0.00009 0.00002 0.00008 0.00008 0.00002 0.00015 0.00012 0.00006 0.00025 0.00029 0.00027 -0.00004 0.00006 0.00037 -0.00060 -0.00007 -0.00005 -0.00017 0.00018 0.00014 -0.00009 0.00001 0.00037 -0.00043 0.00000 -0.00010 0.00022 -0.00007 0.00027 -0.00005 -0.00003 -0.00010 0.00009 -0.00019 0.00005 0.00003 -0.00020 0.00012 -0.00003 0.00003 0.00013 0.00008 -0.00022 0.00005 -0.00005 0.00000 0.00030 0.00023 0.00010 -0.00020 -0.00024 -0.00020 0.00061 0.00122 0.00114 -0.00074 -0.00081 -0.00079 0.00341 0.00343 0.00344 -0.00088 -0.00072 -0.00075 -0.00121 -0.00105 -0.00107 -0.00096 -0.00080 -0.00082 0.00021 0.00037 0.00070 0.00078 0.00094 0.00127 0.00022 0.00038 0.00071 0.00081 0.00079 0.00107 0.00072 0.00070 0.00098 0.00070 0.00068 0.00096 -0.00049 -0.00069 -0.00063 -0.00084 -0.00105 -0.00099 -0.00085 -0.00105 -0.00099 -0.00025 -0.00046 -0.00038 -0.00020 -0.00041 -0.00034 -0.00045 -0.00066 -0.00058 0.00026 0.00049 0.00049 0.00041 0.00063 0.00063 0.00050 0.00073 0.00073 -0.00019 -0.00021 0.00009 0.00002 -0.00006 0.00007 0.00006 -0.00012 0.00006 -0.00004 -0.00003 -0.00004 -0.00001 -0.00008 -0.00003 0.00000 -0.00004 -0.00004 -0.00007 0.00004 -0.00012 0.00004 0.00009 -0.00010 0.00042 -0.00052 -0.00016 0.00029 -0.00001 0.00025 0.00015 -0.00002 -0.00017 0.00013 -0.00001 -0.00008 0.00016 -0.00008 0.00013 0.00002 0.00011 -0.00012 -0.00006 0.00015 -0.00006 -0.00022 0.00007 -0.00005 0.00011 -0.00002 0.00003 0.00005 0.00001 -0.00006 0.00000 0.00001 -0.00007 0.00008 -0.00006 0.00007 -0.00004 -0.00019 0.00015 0.00008 -0.00006 0.00017 -0.00015 -0.00020 -0.00066 -0.00036 -0.00158 -0.00148 -0.00145 0.00068 0.00055 0.00071 -0.00076 -0.00053 -0.00066 -0.00023 0.00000 -0.00014 -0.00058 -0.00035 -0.00048 0.00057 0.00041 0.00039 -0.00021 -0.00038 -0.00039 0.00020 0.00004 0.00002 0.00034 0.00020 0.00022 0.00019 0.00005 0.00008 0.00019 0.00005 0.00007 0.00015 0.00013 0.00010 0.00033 0.00031 0.00027 0.00024 0.00023 0.00019 -0.00023 -0.00011 -0.00008 -0.00016 -0.00004 -0.00001 -0.00001 0.00010 0.00014 0.00008 -0.00003 -0.00008 0.00011 0.00000 -0.00005 0.00008 -0.00004 -0.00008 -0.00070 -0.00076 -0.00007 -0.00008 -0.00006 -0.00001 0.00018 0.00003 0.00008 -0.00014 0.00010 0.00005 -0.00006 0.00005 0.00003 -0.00008 -0.00002 0.00004 0.00000 0.00006 0.00003 0.00017 0.00014 0.00015 0.00071 -0.00025 -0.00020 0.00034 0.00035 -0.00035 0.00008 -0.00007 -0.00034 0.00031 0.00012 -0.00017 0.00016 0.00029 -0.00030 0.00002 0.00001 0.00010 -0.00013 0.00043 -0.00012 -0.00026 -0.00003 0.00004 -0.00008 0.00003 0.00006 -0.00015 0.00013 -0.00009 0.00003 0.00014 0.00002 -0.00014 -0.00001 0.00001 -0.00004 0.00011 0.00038 0.00018 -0.00026 -0.00007 -0.00035 0.00041 0.00057 0.00078 -0.00232 -0.00229 -0.00224 0.00409 0.00398 0.00415 -0.00165 -0.00125 -0.00142 -0.00144 -0.00105 -0.00121 -0.00154 -0.00114 -0.00131 0.00078 0.00077 0.00109 0.00057 0.00056 0.00088 0.00042 0.00041 0.00073 0.00115 0.00099 0.00129 0.00091 0.00076 0.00106 0.00089 0.00073 0.00103 -0.00034 -0.00056 -0.00054 -0.00052 -0.00073 -0.00071 -0.00061 -0.00082 -0.00080 -0.00048 -0.00057 -0.00046 -0.00036 -0.00046 -0.00034 -0.00046 -0.00055 -0.00044 0.00034 0.00045 0.00041 0.00052 0.00063 0.00058 0.00058 0.00069 0.00064 2.79752 2.76264 2.77158 1.87870 2.90887 2.91329 2.10753 2.90010 2.10560 2.93076 2.09152 2.09432 2.92575 2.08854 2.09386 2.92753 2.09701 2.09124 2.09646 2.09097 2.08210 2.09493 2.09911 1.99254 1.84818 1.82409 1.97970 1.89636 1.94049 1.89565 1.92350 1.92659 1.89065 1.91959 1.93861 1.87081 1.91780 1.92331 1.93012 1.89514 1.92328 1.91897 1.87216 1.93434 1.90166 1.89378 1.93936 1.92532 1.86756 1.94379 1.90907 1.91438 1.90560 1.92597 1.86320 1.94415 1.91110 1.91737 1.90497 1.92141 1.86300 1.85256 1.95371 1.94221 1.90256 1.90978 1.90193 2.86101 -1.30576 0.83979 -3.02580 1.18348 -0.94949 0.84232 2.96840 -1.21847 -1.03410 -3.13160 1.05637 3.10692 1.00943 -1.08579 0.98761 -1.10989 3.07809 -3.04225 1.11020 -0.93950 -0.99254 -3.12328 1.11021 1.11041 -1.02032 -3.07002 -3.10142 1.04261 -0.98493 -0.98273 -3.12189 1.13376 1.08434 -1.05482 -3.08236 0.96672 -1.14124 3.10393 3.10149 0.99353 -1.04449 -1.12165 3.05357 1.01556 0.95829 -1.15048 3.09203 3.07538 0.96662 -1.07406 -1.13951 3.03491 0.99423 -0.95562 1.15673 -3.08703 1.15437 -3.01646 -0.97704 -3.08614 -0.97379 1.06563 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000191 0.000027 0.005675 0.001182 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.930978e-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 1 1 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 3 9 4 20 4 5 10 6 11 7 12 13 8 14 15 8 16 17 18 19 21 22 23 1.4808 1.4623 1.4667 0.9942 1.5393 1.5417 1.1152 1.5346 1.1142 1.551 1.1067 1.1082 1.5483 1.1052 1.108 1.5492 1.1097 1.1066 1.1094 1.1065 1.1018 1.1085 1.1107 -DE/DX = -0.0002|-DE/DX = -0.0002|-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 3 4 1 1 1 4 4 5 2 2 2 3 3 6 3 3 3 7 7 12 4 4 4 8 8 14 5 5 5 8 8 16 6 6 6 7 7 18 1 1 1 21 21 22 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 20 4 5 10 5 10 10 3 6 11 6 11 11 7 12 13 12 13 13 8 14 15 14 15 15 8 16 17 16 17 17 7 18 19 18 19 19 21 22 23 22 23 23 114.1554 105.8525 104.5266 113.4404 108.6338 111.1616 108.6329 110.2037 110.3895 108.346 109.9667 111.0673 107.1991 109.8724 110.1811 110.6048 108.5826 110.1951 109.9432 107.274 110.8048 108.9639 108.5206 111.1189 110.3105 107.008 111.3693 109.3782 109.6946 109.1754 110.3548 106.7521 111.3836 109.497 109.8649 109.1475 110.0878 106.7441 106.1375 111.9176 111.27 109.0232 109.4267 108.9924 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 3 3 3 20 20 20 1 1 1 5 5 5 10 10 10 1 1 1 4 4 4 10 10 10 2 2 2 3 3 3 11 11 11 3 3 3 12 12 12 13 13 13 4 4 4 14 14 14 15 15 15 5 5 5 16 16 16 17 17 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 3 3 3 9 9 9 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 5 10 21 22 23 3 6 11 2 6 11 2 6 11 2 6 11 7 12 13 7 12 13 7 12 13 8 14 15 8 14 15 8 14 15 8 16 17 8 16 17 8 16 17 7 18 19 7 18 19 7 18 19 6 18 19 6 18 19 6 18 163.9005 -74.847 48.0716 -173.2327 67.9397 -54.2733 48.0267 169.8488 -70.0511 -59.1555 -179.3559 60.6067 178.0962 57.8957 -62.1416 56.674 -63.5264 176.4363 -174.3532 63.5654 -53.8917 -56.9015 -178.9829 63.5599 63.5975 -58.4839 -175.941 -177.7641 59.6801 -56.5065 -56.3587 -178.9145 64.8989 62.0771 -60.4787 -176.6654 55.4084 -65.3565 177.8727 177.7317 56.9669 -59.804 -64.2311 175.004 58.2332 54.9334 -65.8848 177.1866 176.2273 55.4092 -61.5195 -65.2627 173.9191 56.9905 -54.7727 66.25 -176.8972 66.111 -172.8663 -56.0136 -176.856 -55.8333 -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 0 116.0737 AuxInfo=1/0/N:9,8,7,6,5,4,3,2,1/rA:23OOCCCCCCCHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s4;s5;s6s7;s1;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.856055 0.000000 1.426796 2.401549 0.000000 2.401614 1.426701 1.529897 0.000000 2.405970 3.762798 1.528322 2.530669 0.000000 3.762813 2.405991 2.530570 1.528328 2.945937 0.000000 3.764674 4.225905 2.529724 2.955232 1.524188 2.519725 0.000000 4.226024 3.764625 2.955286 2.529754 2.519970 1.524058 1.525764 0.000000 1.419248 4.133989 2.350269 3.686646 2.806936 4.877458 4.251468 5.107323 0.000000 2.056008 2.571788 1.098594 2.152257 2.171001 2.835974 2.845866 3.400583 2.588052 0.000000 2.592107 2.039289 2.170988 1.096871 2.862587 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3.485184 2.163081 3.988106 1.105180 3.524020 2.202641 5.850058 3.793867 2.505106 5.037382 4.206356 0.000000 4.104433 2.634748 2.800013 2.159414 3.406503 1.108005 2.853933 2.194482 5.102328 2.599624 3.087330 4.235944 4.075144 1.779175 0.000000 4.215730 4.508136 2.816728 3.394943 2.186105 2.845142 1.109698 2.181947 4.716500 2.637966 4.041967 2.506976 3.103387 3.860695 2.693132 0.000000 4.697488 5.361635 3.496173 3.971012 2.187902 3.519270 1.106616 2.194845 5.281671 3.826795 4.155684 2.528492 2.515303 4.369231 3.867551 1.778743 0.000000 4.517507 4.164056 3.400339 2.827584 2.847262 2.185058 2.181361 1.109398 5.674203 4.068297 2.633687 3.852981 2.680388 2.509915 3.104679 3.092623 2.496879 0.000000 5.363033 4.613981 3.965191 3.495809 3.519274 2.187612 2.191310 1.106459 6.364494 4.175712 3.817048 4.360126 3.855989 2.552718 2.513022 2.494391 2.543010 1.778284 0.000000 2.278720 0.994208 2.514865 1.984009 3.976456 3.273133 4.764810 4.503241 3.419290 2.788255 2.411845 4.652073 4.221628 3.598300 3.488623 4.991999 5.789338 4.777548 5.401275 0.000000 2.061056 4.490402 3.379925 4.418421 4.140764 5.795936 5.596964 6.288544 1.101779 3.613067 4.574364 3.935790 4.305503 6.574178 5.978137 5.796731 6.287168 6.497327 7.319786 3.702634 0.000000 2.139471 4.827386 2.828411 4.239756 2.952465 5.342640 4.393847 5.423343 1.108503 3.074515 4.443524 2.390793 3.232182 6.292950 5.527319 4.584749 4.895327 5.674675 6.397406 4.338205 1.799689 0.000000 2.133202 4.099125 2.714866 3.991759 3.560360 5.067401 4.743596 5.574680 1.110723 2.397155 4.553386 3.259155 4.178091 5.983404 4.952240 4.623443 5.524038 6.074333 6.470952 3.574972 1.806012 1.806621 0.000000 2.2327995 1.2999571 0.8803335 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= 118 118 118 118 118 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 3403 NPrTT= 16884 LenC2= 3322 LenP2D= 11995. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 1.83D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 118 118 118 118 118 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -424.798146313659 -424.856449466826 -0.058303153167 -425.008809608691 -0.152360141865 -425.010530888412 -0.001721279721 -425.013061498847 -0.002530610435 -425.013096699959 -0.000035201112 -425.013101366636 -0.000004666677 -425.013130945760 -0.000029579125 -425.013130904841 0.000000040920 -425.013131030147 -0.000000125306 -425.013131034615 -0.000000004468 -425.013131036005 -0.000000001390 -425.013131036012 -0.000000000008 -425.013131036022 -0.000000000010 -425.013131036 14 4.235556453315e+02 -2.002520711298e+03 6.490092955062e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25709843. IVT= 61784 IEndB= 61784 NGot= 939524096 MDV= 914811582 LenX= 914811582 LenY= 914797217 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.44348081e-01 -1.06432017e+00 3.01496541e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009570110 0.027401438 -0.014174800 -0.010105962 0.025695751 0.015736268 -0.020689960 -0.016555133 -0.007473052 -0.001355873 -0.008713071 0.000714780 -0.006337513 -0.008377617 0.003941481 -0.001587957 0.005290004 0.001642289 -0.004115063 -0.002695532 -0.001320271 -0.003457098 -0.001295308 -0.000524261 0.024026465 -0.002592037 -0.003366592 -0.003720800 0.001480822 0.011132572 0.000238432 -0.009789467 -0.011559229 0.005953507 -0.002917348 0.002964874 0.000519669 0.002483857 -0.007418335 -0.001431332 0.005608508 -0.003309207 0.002685691 0.000653368 0.007031064 -0.000938179 0.000036248 0.008074556 -0.001769961 -0.007207933 -0.000859950 -0.000531198 -0.001393468 -0.007950609 -0.007075988 -0.000426213 0.001193784 0.016645038 0.003954736 -0.002779217 0.005528557 0.003840579 -0.001467877 -0.000428794 -0.010436954 -0.000152064 -0.001621791 -0.004045231 0.009923795 0.027401438 0.008582632 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -425.025464275963 -425.025493607707 -0.000029331744 -425.025492865051 0.000000742656 -425.025493904023 -0.000001038972 -425.025664127707 -0.000170223684 -425.025664504797 -0.000000377090 -425.025664491014 0.000000013782 -425.025664518440 -0.000000027426 -425.025664519023 -0.000000000582 -425.025664519129 -0.000000000106 -425.025664519123 0.000000000006 -425.025664519131 -0.000000000009 -425.025664519 12 4.228831535537e+02 -1.984921566808e+03 6.406722035901e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25707904. IVT= 61784 IEndB= 61784 NGot= 939524096 MDV= 914811582 LenX= 914811582 LenY= 914797217 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= 7021 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 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 -18.765791 -18.739481 -9.944735 -9.939132 -9.937734 -9.897174 -9.896453 -9.893435 -9.887126 -0.936188 -0.905277 -0.748855 -0.672896 -0.663981 -0.612498 -0.543455 -0.538371 -0.501634 -0.448394 -0.440219 -0.406746 -0.406206 -0.394965 -0.380593 -0.366946 -0.360566 -0.335722 -0.321126 -0.308785 -0.292808 -0.290509 -0.278726 -0.264365 -0.254772 -0.209827 -0.202043 0.038524 0.078702 0.090378 0.096586 0.106451 0.112579 0.123793 0.133238 0.140051 0.145063 0.156332 0.160828 0.166519 0.181812 0.186691 0.191790 0.193960 0.202434 0.217874 0.221360 0.224047 0.249178 0.256040 0.269049 0.278250 0.298161 0.312333 0.319743 0.329133 0.337690 0.367710 0.379101 0.383558 0.411712 0.416099 0.430711 0.460157 0.468209 0.475015 0.490478 0.516015 0.534622 0.617038 0.643202 0.725985 0.774940 0.782131 0.816950 0.855171 0.869180 0.873412 0.937172 0.957996 0.959600 0.986481 0.988483 1.022014 1.046411 1.058138 1.092228 1.108753 1.125462 1.140379 1.162896 1.168761 1.194239 1.210118 1.230355 1.307566 1.419118 1.441396 1.739801 1.786538 22.435696 22.527925 22.581600 22.593379 22.646356 22.669825 22.681759 41.531103 41.576031 29.118236 29.118147 15.958970 15.958767 15.959076 15.958673 15.957099 15.958604 15.957058 2.412961 2.586313 1.404229 1.507630 1.553131 1.584785 1.466262 1.551220 1.104794 1.423988 1.511958 1.080106 1.143851 1.147299 1.099729 1.346740 1.265141 1.377722 1.297023 1.205167 1.433041 1.509909 1.239162 1.982153 1.857359 2.209092 2.196182 1.778985 1.398278 1.359977 1.375469 1.075411 1.177513 1.234443 1.345387 1.218619 1.017713 1.466380 1.597881 1.495292 1.467780 1.395773 1.293718 1.399975 1.265530 1.324172 1.453161 1.652900 1.292812 1.266835 1.458455 1.549606 1.576501 1.778582 1.546554 1.429552 1.881915 2.068291 1.544588 1.534087 1.810555 1.635480 1.995709 2.518475 2.446328 2.418931 2.101271 2.488438 2.096724 2.033261 1.933685 2.166340 2.163443 2.499919 2.676659 3.018368 2.954237 2.799967 2.980121 3.044198 2.905492 2.980305 3.051343 2.825349 2.639104 2.608664 2.771737 2.645352 2.670131 2.744760 2.680257 2.756507 2.688845 2.775494 2.813059 2.751777 3.009193 3.028675 4.917676 5.187706 57.416828 57.394526 57.413105 57.411256 57.369450 57.380706 57.388708 105.847623 105.842992 4.228831535537D+02 PT600.300S 2017-07-30T10:25:17.000+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 O O C C C C C C C H H H H H H H H H H H H H H -0.272328 -0.440032 -0.045256 -0.114518 -0.466478 -0.442656 -0.410752 -0.400521 -0.539101 0.219737 0.214581 0.216575 0.220170 0.223408 0.214597 0.198415 0.206080 0.199283 0.209400 0.350219 0.234581 0.221971 0.202627 0.00000 -9.89717 -9.89645 -9.89344 -9.88713 -0.93619 -0.90528 -0.74885 -0.67290 -0.66398 -0.61250 -0.54346 -0.53837 -0.50163 -0.44839 -0.44022 -0.40675 -0.40621 -0.39497 -0.38059 -0.36695 -0.36057 -0.33572 -0.32113 -0.30878 -0.29281 -0.29051 -0.27873 -0.26437 -0.25477 -0.20983 -0.20204 0.03852 0.07870 0.09038 0.09659 0.10645 0.11258 0.12379 0.13324 0.14005 0.14506 0.15633 0.16083 0.16652 0.18181 0.18669 0.19179 0.19396 0.20243 0.21787 0.22136 0.22405 0.24918 0.25604 0.26905 0.27825 0.29816 0.31233 0.31974 0.32913 0.33769 0.36771 0.37910 0.38356 0.41171 0.41610 0.43071 0.46016 0.46821 0.47501 0.49048 0.51602 0.53462 0.61704 0.64320 0.72598 0.77494 0.78213 0.81695 0.85517 0.86918 0.87341 0.93717 0.95800 0.95960 0.98648 0.98848 1.02201 1.04641 1.05814 1.09223 1.10875 1.12546 1.14038 1.16290 1.16876 1.19424 1.21012 1.23036 1.30757 1.41912 1.44140 1.73980 1.78654 22.43570 22.52792 22.58160 22.59338 22.64636 22.66983 22.68176 41.53110 41.57603 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 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 -18.76579 -18.73948 -9.94473 -9.93913 -9.93773 -9.89717 -9.89645 -9.89344 -9.88713 -0.93619 -0.90528 -0.74885 -0.67290 -0.66398 -0.61250 -0.54346 -0.53837 -0.50163 -0.44839 -0.44022 -0.40675 -0.40621 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-0.05017 0.46462 -0.05241 -0.15891 -0.11336 -0.19389 -0.27510 -0.00073 0.19219 -0.04504 0.37610 0.38198 -0.11506 0.38033 0.02035 0.64030 -1.48699 -0.05040 0.20529 -0.05808 0.31488 -0.11258 -0.26550 -0.61060 -1.35199 -1.61737 0.14535 -0.13471 -0.31255 0.19826 -0.01674 -0.07337 0.24183 0.42442 -0.02175 -0.04381 0.14357 0.10321 0.18865 0.08674 -0.03951 -0.16339 -0.05416 -0.03832 0.03746 0.02198 -0.00467 0.02592 0.01544 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13237 0.85940 0.93950 0.92773 0.94541 1.23396 1.23187 0.17518 0.44112 0.42593 1.13235 0.85945 0.94399 0.92654 1.04739 1.08949 1.30091 0.26866 0.38442 0.50280 1.17449 0.81401 0.74520 0.53211 0.73288 0.90092 0.90236 -0.01642 0.07765 0.14528 1.17444 0.81404 0.74155 0.54342 0.88246 0.74645 0.91761 0.06925 0.03208 0.16219 1.17428 0.81423 0.72423 0.62143 0.87308 0.87936 0.91321 0.11305 0.13458 0.19611 1.17428 0.81422 0.72483 0.61848 0.86601 0.88770 0.91403 0.11845 0.11278 0.19933 1.17431 0.81427 0.72261 0.62887 0.84971 0.89633 0.90540 0.07194 0.14480 0.18344 1.17430 0.81429 0.72220 0.62728 0.89694 0.84919 0.90790 0.15432 0.05741 0.19101 1.17436 0.81433 0.74766 0.66856 0.81246 0.90545 0.91212 0.12676 0.17165 0.17672 0.51298 0.29180 0.51424 0.29057 0.51501 0.28299 0.51068 0.27856 0.51309 0.26316 0.51128 0.28123 0.51304 0.29133 0.51449 0.28101 0.51312 0.28966 0.51473 0.27979 0.48036 0.17292 0.51379 0.25177 0.51395 0.27658 0.51216 0.28503 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 O O C C C C C C C H H H H H H H H H H H H H H -0.312483 -0.455989 -0.008477 -0.083484 -0.443549 -0.430113 -0.391675 -0.394845 -0.510068 0.195221 0.195187 0.202004 0.210761 0.223749 0.207491 0.195628 0.204503 0.197218 0.205474 0.346723 0.234445 0.209472 0.202807 0.00000 2.74556152e-01 -1.15052537e+00 1.88709294e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6979 -2.9243 0.4797 3.0445 -49.6914 -61.4171 -56.1004 0.3607 2.5555 -1.5328 6.0449 -5.6808 -0.3641 0.3607 2.5555 -1.5328 19.8777 -5.4797 1.6811 8.4626 4.6955 5.3761 -1.6862 3.4290 -4.1387 -0.1863 -979.1125 -637.0898 -122.3080 -19.8073 -6.8562 6.7872 -5.7669 -5.9718 0.4576 -260.0911 -202.1661 -124.7847 -1.0567 -2.2008 -3.9300 0 -425.0256645 1.653E-9 4.716E-5 4.4942575,-4.2235462,-0.2707113,0.2682078,1.8999455,-1.139567 C01 [X(C7H14O2)] 0.2745562 -1.1505254 0.1887093 @ -0.000012664 -0.000097771 0.000125299 0.000046793 -0.000054126 0.000059247 0.000125897 -0.000026483 -0.000095851 0.000005628 0.000036234 0.000011848 -0.000042538 0.000013755 0.000007777 -0.000013222 -0.000005048 -0.000026481 -0.000002818 0.000035295 0.000009310 0.000012331 0.000016536 0.000015223 -0.000173632 0.000117306 -0.000139742 -0.000007677 0.000011047 0.000036648 0.000046367 -0.000026248 -0.000017201 0.000017613 -0.000009104 0.000016030 -0.000002872 -0.000011113 -0.000007958 0.000015672 0.000023636 -0.000011018 0.000025239 0.000023242 0.000001926 -0.000011217 0.000007530 0.000002258 -0.000015759 0.000007941 -0.000005761 -0.000007804 0.000011966 0.000003138 -0.000018472 0.000026936 0.000012172 0.000010424 0.000044740 -0.000042477 0.000001653 -0.000042711 -0.000016679 -0.000006350 -0.000071371 0.000026138 0.000007407 -0.000032188 0.000036156 116.0737 AuxInfo=1/0/N:9,8,7,6,5,4,3,2,1/rA:23OOCCCCCCCHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s4;s5;s6s7;s1;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000102911 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C7H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 116.0737 0 1 AuxInfo=1/0/N:9,8,7,6,5,4,3,2,1/rA:23OOCCCCCCCHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s4;s5;s6s7;s1;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32482.inp" -scrdir="/scratch/" chk=000102911-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000102911 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 12 12 12 12 12 12 12 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000443 0.000102 0.027790 0.008667 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.019654e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 496.3405322070 118 272 118 36 36 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 23 23 23 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 0 116.0737 AuxInfo=1/0/N:9,8,7,6,5,4,3,2,1/rA:23OOCCCCCCCHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s4;s5;s6s7;s1;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.790862 0.000000 1.480757 2.468595 0.000000 2.388658 1.466695 1.539340 0.000000 2.526959 3.834546 1.541654 2.541588 0.000000 3.778126 2.433780 2.534379 1.534649 2.989778 0.000000 3.873936 4.308081 2.536133 2.971068 1.550966 2.558590 0.000000 4.311792 3.813498 2.968705 2.537753 2.560596 1.548274 1.549225 0.000000 1.462331 4.020826 2.470473 3.728130 3.169138 4.972773 4.575942 5.368342 0.000000 2.119307 2.683710 1.115162 2.170272 2.192662 2.794189 2.814294 3.365976 2.635192 0.000000 2.590081 2.123363 2.150648 1.114191 2.766221 2.181524 3.342411 2.800051 4.029315 3.073382 0.000000 2.831439 4.651443 2.191448 3.506003 1.106732 3.995456 2.194421 3.520330 2.930428 2.529833 3.776073 0.000000 2.727022 4.148492 2.166518 2.797569 1.108237 3.389479 2.192314 2.842066 3.517265 3.096788 2.559204 1.783664 0.000000 4.550000 2.666373 3.485184 2.163080 3.988105 1.105179 3.524019 2.202640 5.850058 3.793866 2.505106 5.037382 4.206355 0.000000 4.104432 2.634747 2.800013 2.159414 3.406503 1.108005 2.853933 2.194482 5.102328 2.599623 3.087331 4.235945 4.075144 1.779175 0.000000 4.215730 4.508137 2.816728 3.394944 2.186106 2.845143 1.109698 2.181948 4.716501 2.637966 4.041968 2.506976 3.103388 3.860695 2.693133 0.000000 4.697487 5.361635 3.496173 3.971012 2.187902 3.519270 1.106616 2.194845 5.281671 3.826796 4.155684 2.528492 2.515303 4.369230 3.867551 1.778744 0.000000 4.517506 4.164056 3.400339 2.827585 2.847262 2.185057 2.181361 1.109398 5.674203 4.068297 2.633687 3.852981 2.680388 2.509915 3.104679 3.092624 2.496879 0.000000 5.363033 4.613982 3.965191 3.495809 3.519274 2.187612 2.191309 1.106459 6.364494 4.175712 3.817049 4.360126 3.855989 2.552718 2.513022 2.494392 2.543010 1.778284 0.000000 2.278721 0.994209 2.514865 1.984009 3.976456 3.273133 4.764810 4.503242 3.419290 2.788255 2.411845 4.652074 4.221629 3.598300 3.488624 4.992001 5.789339 4.777548 5.401275 0.000000 2.061056 4.490402 3.379925 4.418420 4.140764 5.795936 5.596965 6.288544 1.101780 3.613067 4.574364 3.935791 4.305503 6.574178 5.978136 5.796732 6.287168 6.497328 7.319786 3.702634 0.000000 2.139471 4.827386 2.828411 4.239756 2.952465 5.342640 4.393848 5.423343 1.108503 3.074516 4.443524 2.390794 3.232182 6.292950 5.527320 4.584750 4.895328 5.674675 6.397406 4.338205 1.799689 0.000000 2.133202 4.099124 2.714866 3.991759 3.560360 5.067400 4.743596 5.574680 1.110722 2.397155 4.553386 3.259155 4.178091 5.983403 4.952239 4.623443 5.524038 6.074333 6.470952 3.574972 1.806011 1.806621 0.000000 C7H14O2 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 0 116.0737 AuxInfo=1/0/N:9,8,7,6,5,4,3,2,1/rA:23OOCCCCCCCHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s4;s5;s6s7;s1;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.2327993 1.2999571 0.8803335 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= 3403 NPrTT= 16884 LenC2= 3322 LenP2D= 11995. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 1.83D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 118 118 118 118 118 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -424.829048232719 -424.880461693275 -0.051413460556 -425.020088617613 -0.139626924338 -425.022632600128 -0.002543982515 -425.025575756885 -0.002943156756 -425.025618535632 -0.000042778747 -425.025623703247 -0.000005167615 -425.025763756103 -0.000140052857 -425.025763924711 -0.000000168608 -425.025763971945 -0.000000047234 -425.025764020096 -0.000000048151 -425.025764023187 -0.000000003091 -425.025764023215 -0.000000000027 -425.025764023223 -0.000000000008 -425.025764023229 -0.000000000005 -425.025764023 15 4.228827483498e+02 -1.984920968923e+03 6.406719243431e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=25708104. IVT= 61984 IEndB= 61984 NGot= 939524096 MDV= 914811382 LenX= 914811382 LenY= 914797017 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= 7021 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=25709906. 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 4.10D-15 1.39D-09 XBig12= 7.07D+01 1.97D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 4.10D-15 1.39D-09 XBig12= 5.03D+00 4.45D-01. 69 vectors produced by pass 2 Test12= 4.10D-15 1.39D-09 XBig12= 1.90D-02 1.22D-02. 69 vectors produced by pass 3 Test12= 4.10D-15 1.39D-09 XBig12= 3.28D-06 1.65D-04. 29 vectors produced by pass 4 Test12= 4.10D-15 1.39D-09 XBig12= 9.11D-11 1.17D-06. 3 vectors produced by pass 5 Test12= 4.10D-15 1.39D-09 XBig12= 4.00D-15 7.69D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 308 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 79.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 93.575 -0.054 79.781 0.130 0.554 65.989 130.018 0.658 122.011 -1.080 0.858 114.974 (Enter /mnt/data/applications/G09/g09/l716.exe) PT650.200S 2017-07-30T10:28:14.000+02:00 -18.76579 -18.73949 -9.94475 -9.93913 -9.93775 -9.89718 -9.89646 -9.89345 -9.88714 -0.93619 -0.90528 -0.74887 -0.67290 -0.66398 -0.61250 -0.54346 -0.53837 -0.50164 -0.44841 -0.44022 -0.40675 -0.40621 -0.39497 -0.38059 -0.36695 -0.36057 -0.33573 -0.32112 -0.30879 -0.29281 -0.29051 -0.27873 -0.26437 -0.25477 -0.20983 -0.20205 0.03850 0.07869 0.09037 0.09658 0.10645 0.11257 0.12379 0.13323 0.14005 0.14505 0.15632 0.16083 0.16652 0.18181 0.18669 0.19177 0.19396 0.20242 0.21787 0.22135 0.22404 0.24914 0.25603 0.26904 0.27822 0.29815 0.31233 0.31974 0.32913 0.33768 0.36770 0.37910 0.38355 0.41170 0.41609 0.43065 0.46014 0.46820 0.47501 0.49046 0.51600 0.53462 0.61704 0.64317 0.72592 0.77492 0.78213 0.81693 0.85516 0.86917 0.87341 0.93715 0.95799 0.95959 0.98646 0.98849 1.02200 1.04639 1.05814 1.09221 1.10874 1.12545 1.14037 1.16289 1.16875 1.19423 1.21011 1.23035 1.30757 1.41913 1.44139 1.73980 1.78654 22.43568 22.52792 22.58159 22.59337 22.64635 22.66982 22.68175 41.53110 41.57603 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 O O C C C C C C C H H H H H H H H H H H H H H -0.312435 -0.455965 -0.008702 -0.083558 -0.443566 -0.430140 -0.391556 -0.394913 -0.510158 0.195316 0.195247 0.202034 0.210800 0.223784 0.207546 0.195599 0.204466 0.197236 0.205476 0.346722 0.234471 0.209479 0.202813 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O C C C C C C C -0.312435 -0.109243 0.186615 0.111689 -0.030731 0.001191 0.008509 0.007799 0.136606 0.00000 2.04993682e-01 -1.16607012e+00 1.81493967e-01 9.35747159e+01 -5.39057074e-02 7.97812348e+01 1.29754072e-01 5.54125546e-01 6.59886570e+01 -17.9325 -7.3763 -0.0008 -0.0007 -0.0006 27.9242 78.4763 112.5267 159.4531 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 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