Gaussian 09 GINC-KIMIK2029 CBGUSER 000272490 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 206.1332999999999 0 1 AuxInfo=1/0/N:15,16,14,12,13,10,11,6,7,8,5,9,4,3,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,12.3,14.1/rA:33OOO1NCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6;s2s3s5;s8;s8;s10;s11;s12s13;s1;s2;s5;s6;s6;s4;s7;s7;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14267.inp" -scrdir="/scratch/" chk=000272490.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000272490 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 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 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 R30 R31 R32 R33 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 15 15 15 16 16 16 7 15 9 16 9 5 6 20 7 9 17 8 18 19 21 22 10 11 12 23 13 24 14 25 14 26 27 28 29 30 31 32 33 1.4484 1.4389 1.3761 1.4535 1.2065 1.4916 1.4983 1.0309 1.5391 1.5317 1.128 1.5084 1.1211 1.1126 1.1043 1.1047 1.4034 1.4022 1.3967 1.0908 1.3982 1.0879 1.3991 1.0886 1.3981 1.0884 1.0877 1.0939 1.0941 1.0977 1.0945 1.0943 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 7 9 5 5 6 4 4 4 7 7 9 4 4 4 8 8 18 1 1 1 5 5 21 6 6 10 2 2 3 8 8 12 8 8 13 10 10 14 11 11 14 12 12 13 1 1 1 28 28 29 2 2 2 31 31 32 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 15 15 15 16 16 16 16 16 16 15 16 6 20 20 7 9 17 9 17 17 8 18 19 18 19 19 5 21 22 21 22 22 10 11 11 3 5 5 12 23 23 13 24 24 14 25 25 14 26 26 13 27 27 28 29 30 29 30 30 31 32 33 32 33 33 113.4237 116.8557 112.1744 109.2337 109.9017 110.1505 105.6639 113.5256 112.0077 108.3508 107.1508 109.2041 107.6831 113.0203 109.6275 111.1103 106.0619 102.7493 110.5578 109.2992 112.5098 111.8359 109.6839 120.0773 120.1656 119.752 122.1298 110.1711 127.6622 120.038 119.4886 120.4721 119.9655 120.3259 119.7085 120.166 119.8614 119.9725 120.2212 119.7987 119.9801 119.8564 120.0564 120.0872 110.644 110.6674 102.4791 111.3288 110.6818 110.7213 108.5277 102.8045 110.3008 111.998 110.7534 112.1297 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 15 15 15 7 7 7 16 16 9 9 9 6 6 6 20 20 20 5 5 5 20 20 20 4 4 4 9 9 9 17 17 17 4 4 7 7 17 17 4 4 18 18 19 19 6 6 11 11 6 6 10 10 8 8 23 23 8 8 24 24 10 10 25 25 11 11 26 26 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 7 7 7 15 15 15 9 9 16 16 16 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 5 21 22 28 29 30 3 5 31 32 33 7 9 17 7 9 17 8 18 19 8 18 19 1 21 22 1 21 22 1 21 22 2 3 2 3 2 3 10 11 10 11 10 11 12 23 12 23 13 24 13 24 14 25 14 25 14 26 14 26 13 27 13 27 12 27 12 27 172.3268 52.057 -68.7727 61.6299 -62.2551 179.6592 -3.5313 178.5173 -74.3636 166.8665 47.1326 158.1794 -80.659 36.4767 36.0707 157.2323 -85.632 -174.3168 66.711 -50.0959 -52.5893 -171.5616 71.6315 -77.3292 41.5842 165.5602 165.3795 -75.7071 48.2689 47.3988 166.3122 -69.7118 -113.7889 68.4026 6.1601 -171.6484 124.8531 -52.9554 -55.7115 125.1061 62.0447 -117.1376 178.9527 -0.2297 -179.127 1.2855 0.0587 -179.5288 178.9191 -0.9779 -0.266 179.837 0.1617 -179.937 179.7451 -0.3536 0.2541 -179.794 -179.8483 0.1037 -0.1745 179.8115 179.9242 -0.0897 -0.0337 179.9802 -179.9856 0.0284 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 198 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 33 33 33 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= 8515 NPrTT= 43165 LenC2= 7602 LenP2D= 24587. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.00D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00098 0.00156 0.00354 0.00376 0.00693 0.00885 0.00933 0.01166 0.01506 0.01869 0.01993 0.02072 0.02089 0.02098 0.02107 0.02112 0.02114 0.02133 0.02148 0.04175 0.04858 0.04908 0.05166 0.05815 0.05892 0.06359 0.06998 0.09897 0.09956 0.10155 0.10506 0.10626 0.11079 0.11612 0.13324 0.13421 0.15567 0.15969 0.15978 0.15989 0.16000 0.16000 0.16010 0.16029 0.16045 0.16152 0.16456 0.18228 0.18520 0.21798 0.21998 0.22034 0.22601 0.23197 0.23340 0.24364 0.24896 0.25576 0.25783 0.27388 0.29846 0.30780 0.31404 0.31694 0.31955 0.32351 0.32951 0.33770 0.33875 0.34145 0.34244 0.34289 0.34329 0.34353 0.34469 0.34729 0.34967 0.34990 0.35037 0.35060 0.35172 0.38000 0.39196 0.41273 0.41641 0.41795 0.42492 0.45036 0.45673 0.45827 0.47345 0.51006 0.91288 RFO step: Lambda=-2.76702513D-08. 1 2 3 0.00149293 0.00000162 0.00000000 0.00000110 0.00000009 0.00000009 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 R30 R31 R32 R33 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 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 2.77623 2.76212 2.63571 2.80531 2.36675 2.80304 2.79996 1.94751 2.90076 2.90025 2.11030 2.88095 2.09239 2.11178 2.09504 2.09739 2.68057 2.67856 2.66948 2.06949 2.67167 2.07397 2.67394 2.07184 2.67211 2.07144 2.07116 2.09846 2.09865 2.08078 2.08382 2.07652 2.08411 1.95955 2.01704 2.01622 1.89844 1.94852 1.90402 1.88874 1.95556 1.96797 1.89106 1.85727 1.94775 1.88111 1.95993 1.91280 1.90835 1.85086 1.84581 1.92927 1.92992 1.92595 1.93116 1.90158 2.10958 2.09980 2.07345 2.14268 1.96388 2.17622 2.10413 2.06694 2.11209 2.10734 2.08618 2.08966 2.09973 2.09079 2.09267 2.09640 2.09164 2.09512 2.08527 2.09968 2.09823 1.94290 1.94443 1.85633 1.89908 1.90892 1.91159 1.91898 1.82882 1.92538 1.94110 1.90536 1.94333 3.08740 1.00273 -1.10454 1.06895 -1.05429 -3.13630 -0.03908 3.07336 -1.08151 3.11423 1.02085 2.79927 -1.33693 0.70536 0.59255 2.73954 -1.50135 3.06537 0.96434 -1.06789 -1.03675 -3.13779 1.11317 -1.07691 1.00995 3.11585 3.10736 -1.08898 1.01692 1.05635 -3.13999 -1.03408 -1.73627 1.37551 0.37140 -2.80000 2.44224 -0.72917 -0.64483 2.52566 1.43752 -1.67517 -2.82382 0.34667 -3.10634 0.04289 0.00678 -3.12718 3.10205 -0.03999 -0.01123 3.12991 0.00094 3.14145 3.13471 -0.00798 0.00795 -3.14067 -3.13319 0.00138 -0.00435 -3.14123 3.13834 0.00145 -0.00006 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-0.00003 -0.00003 -0.00004 -0.00001 0.00001 -0.00002 0.00008 0.00022 0.00026 0.00013 0.00014 0.00008 0.00011 0.00003 0.00037 -0.00040 -0.00038 -0.00045 -0.00006 -0.00006 -0.00007 -0.00007 -0.00007 -0.00009 -0.00019 -0.00019 -0.00010 -0.00026 -0.00026 -0.00017 0.00008 0.00005 0.00010 0.00000 -0.00003 0.00002 0.00007 0.00003 0.00009 -0.00149 -0.00114 -0.00148 -0.00113 -0.00149 -0.00114 -0.00018 -0.00010 -0.00019 -0.00011 -0.00026 -0.00018 0.00013 0.00019 0.00006 0.00012 -0.00010 -0.00011 -0.00002 -0.00004 -0.00003 -0.00008 -0.00009 -0.00014 -0.00004 -0.00005 -0.00003 -0.00003 -0.00003 0.00000 0.00002 0.00005 0.00007 0.00004 0.00007 0.00004 0.00000 0.00000 -0.00009 0.00010 0.00001 -0.00005 -0.00011 -0.00001 -0.00001 0.00006 0.00001 0.00002 -0.00002 0.00001 0.00006 -0.00006 -0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00004 -0.00004 0.00015 -0.00005 0.00004 -0.00012 0.00000 0.00001 0.00013 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0.00019 0.00002 -0.00002 -0.00015 0.00000 0.00003 0.00004 0.00003 0.00001 0.00000 0.00003 -0.00001 -0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00003 -0.00002 0.00000 -0.00001 -0.00002 -0.00002 0.00001 -0.00004 0.00014 -0.00014 0.00011 -0.00014 0.00009 0.00000 0.00010 -0.00007 0.00003 0.00014 -0.00006 0.00002 -0.00004 -0.00002 -0.00005 -0.00006 -0.00004 0.00006 0.00001 -0.00004 0.00007 0.00001 0.00000 -0.00002 -0.00003 0.00016 -0.00012 0.00001 -0.00003 0.00002 0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00003 0.00001 -0.00005 0.00007 0.00002 -0.00002 -0.00007 -0.00009 -0.00009 0.00008 0.00003 0.00013 0.00058 0.00063 0.00053 0.00015 0.00008 0.00013 0.00010 0.00033 -0.00053 -0.00054 -0.00059 0.00015 0.00024 0.00033 0.00001 0.00010 0.00019 -0.00055 -0.00055 -0.00046 -0.00054 -0.00053 -0.00044 0.00040 0.00032 0.00038 0.00032 0.00023 0.00030 0.00026 0.00018 0.00025 -0.00244 -0.00220 -0.00248 -0.00224 -0.00250 -0.00225 0.00122 0.00138 0.00121 0.00137 0.00111 0.00127 0.00015 0.00013 -0.00001 -0.00002 -0.00017 -0.00013 -0.00001 0.00002 -0.00002 0.00002 0.00000 0.00004 0.00005 -0.00002 0.00002 -0.00005 0.00006 -0.00001 0.00002 -0.00004 -0.00008 -0.00001 -0.00001 0.00006 2.77626 2.76217 2.63561 2.80550 2.36678 2.80302 2.79981 1.94751 2.90079 2.90029 2.11033 2.88096 2.09239 2.11181 2.09503 2.09736 2.68058 2.67855 2.66948 2.06949 2.67168 2.07397 2.67394 2.07184 2.67211 2.07144 2.07116 2.09843 2.09863 2.08079 2.08381 2.07649 2.08409 1.95955 2.01700 2.01637 1.89830 1.94863 1.90388 1.88882 1.95555 1.96806 1.89099 1.85730 1.94788 1.88106 1.95995 1.91275 1.90833 1.85081 1.84575 1.92923 1.92998 1.92596 1.93112 1.90165 2.10959 2.09980 2.07343 2.14265 1.96404 2.17610 2.10414 2.06691 2.11211 2.10735 2.08620 2.08964 2.09974 2.09078 2.09267 2.09642 2.09163 2.09512 2.08525 2.09969 2.09824 1.94286 1.94444 1.85628 1.89916 1.90894 1.91157 1.91891 1.82873 1.92529 1.94118 1.90540 1.94346 3.08798 1.00336 -1.10401 1.06910 -1.05421 -3.13617 -0.03898 3.07369 -1.08204 3.11369 1.02026 2.79942 -1.33669 0.70569 0.59256 2.73964 -1.50117 3.06482 0.96380 -1.06834 -1.03729 -3.13831 1.11273 -1.07651 1.01026 3.11623 3.10767 -1.08874 1.01722 1.05661 -3.13980 -1.03384 -1.73871 1.37331 0.36892 -2.80225 2.43974 -0.73143 -0.64361 2.52705 1.43873 -1.67380 -2.82271 0.34795 -3.10619 0.04302 0.00678 -3.12720 3.10189 -0.04012 -0.01124 3.12993 0.00092 3.14147 3.13470 -0.00794 0.00801 -3.14069 -3.13317 0.00133 -0.00429 -3.14124 3.13836 0.00141 -0.00014 3.13682 -3.13462 0.00234 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000009 0.007252 0.001493 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.064781e-08 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 R30 R31 R32 R33 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 15 15 15 16 16 16 7 15 9 16 9 5 6 20 7 9 17 8 18 19 21 22 10 11 12 23 13 24 14 25 14 26 27 28 29 30 31 32 33 1.4691 1.4617 1.3948 1.4845 1.2524 1.4833 1.4817 1.0306 1.535 1.5347 1.1167 1.5245 1.1072 1.1175 1.1086 1.1099 1.4185 1.4174 1.4126 1.0951 1.4138 1.0975 1.415 1.0964 1.414 1.0962 1.096 1.1105 1.1106 1.1011 1.1027 1.0988 1.1029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 7 9 5 5 6 4 4 4 7 7 9 4 4 4 8 8 18 1 1 1 5 5 21 6 6 10 2 2 3 8 8 12 8 8 13 10 10 14 11 11 14 12 12 13 1 1 1 28 28 29 2 2 2 31 31 32 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 15 15 15 16 16 16 16 16 16 15 16 6 20 20 7 9 17 9 17 17 8 18 19 18 19 19 5 21 22 21 22 22 10 11 11 3 5 5 12 23 23 13 24 24 14 25 25 14 26 26 13 27 27 28 29 30 29 30 30 31 32 33 32 33 33 112.2737 115.5682 115.5211 108.7725 111.6419 109.0921 108.2166 112.0452 112.7562 108.3496 106.4138 111.5977 107.7797 112.2957 109.5951 109.3403 106.0466 105.7568 110.5389 110.5762 110.3489 110.6474 108.9524 120.87 120.3098 118.8 122.7666 112.5221 124.6882 120.5578 118.4267 121.014 120.7416 119.5294 119.7289 120.3055 119.7933 119.9012 120.1149 119.8423 120.0416 119.4774 120.3025 120.2196 111.3198 111.4075 106.3597 108.8095 109.373 109.5261 109.9495 104.7837 110.3162 111.217 109.1693 111.3446 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D64 D65 D66 D67 15 15 15 7 7 7 16 16 9 9 9 6 6 6 20 20 20 5 5 5 20 20 20 4 4 4 9 9 9 17 17 17 4 4 7 7 17 17 4 4 18 18 19 19 6 6 11 11 6 6 10 10 8 8 23 23 8 8 24 24 10 10 25 25 11 11 26 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 7 7 7 15 15 15 9 9 16 16 16 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 5 21 22 28 29 30 3 5 31 32 33 7 9 17 7 9 17 8 18 19 8 18 19 1 21 22 1 21 22 1 21 22 2 3 2 3 2 3 10 11 10 11 10 11 12 23 12 23 13 24 13 24 14 25 14 25 14 26 14 26 13 27 13 27 12 27 12 176.895 57.4523 -63.2854 61.2463 -60.4062 -179.6969 -2.2393 176.0904 -61.9657 178.432 58.4905 160.3864 -76.6003 40.4142 33.9509 156.9642 -86.0213 175.6329 55.2527 -61.1854 -59.4016 -179.7819 63.7801 -61.7022 57.8657 178.525 178.0384 -62.3938 58.2655 60.5243 -179.9079 -59.2486 -99.4812 78.8107 21.2799 -160.4283 139.9298 -41.7784 -36.946 144.7099 82.364 -95.9801 -161.793 19.8629 -177.9799 2.4573 0.3887 -179.1741 177.7346 -2.2914 -0.6434 179.3306 0.054 179.9916 179.6054 -0.457 0.4556 -179.947 -179.5183 0.0791 -0.2491 -179.9793 179.8134 0.0831 -0.0035 179.727 -179.6001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 206.1332999999999 AuxInfo=1/0/N:15,16,14,12,13,10,11,6,7,8,5,9,4,3,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,12.3,14.1/rA:33OOO1NCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6;s2s3s5;s8;s8;s10;s11;s12s13;s1;s2;s5;s6;s6;s4;s7;s7;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.001531 0.000000 4.755241 2.261690 0.000000 2.952591 3.321230 3.017036 0.000000 2.334667 2.386069 2.461721 1.491577 0.000000 4.048922 4.309572 3.144219 1.498345 2.481302 0.000000 1.448421 2.590608 3.707141 2.485012 1.539096 3.798602 0.000000 4.994111 5.509937 4.441529 2.450969 3.793882 1.508423 4.889012 0.000000 3.716580 1.376082 1.206509 2.409273 1.531702 3.088707 2.545926 4.411814 0.000000 5.685825 5.669655 4.826140 2.975856 4.415199 2.523219 5.362308 1.403376 4.785497 0.000000 5.631321 6.756914 5.600798 3.573038 4.804430 2.523324 5.834589 1.402193 5.599304 2.426652 0.000000 6.810958 7.008402 6.196136 4.289860 5.760980 3.806934 6.606643 2.425371 6.174359 1.396662 2.798357 0.000000 6.768677 7.913116 6.815671 4.724455 6.065513 3.807614 6.997035 2.424757 6.824049 2.796981 1.398162 2.420701 0.000000 7.292350 8.024445 7.071221 5.016328 6.470960 4.310565 7.334368 2.802244 7.070346 2.423261 2.424301 1.399142 1.398068 0.000000 1.438888 4.921893 6.049324 4.190041 3.673567 5.375827 2.413568 6.152828 4.932885 6.718427 6.720660 7.722083 7.727522 8.183587 0.000000 5.446087 1.453539 2.689422 4.543371 3.746267 5.339080 4.030755 6.478486 2.411126 6.477520 7.784500 7.775356 8.891954 8.890806 6.309059 0.000000 2.448619 3.145129 2.757104 2.200115 1.128045 2.640817 2.175894 4.063677 2.153516 4.966885 4.832999 6.289641 6.186397 6.811689 3.863171 4.411485 0.000000 4.765665 4.062738 2.433564 2.126596 2.766048 1.121108 4.239409 2.160630 2.781061 2.843770 3.233986 4.151082 4.426599 4.796416 6.136398 4.841095 2.940835 0.000000 3.972342 4.804190 3.541849 2.187868 2.715467 1.112606 4.009692 2.173051 3.516308 3.449299 2.619562 4.597879 4.015343 4.824841 5.337203 5.894218 2.396309 1.784657 0.000000 2.556836 4.017426 4.015668 1.030926 2.073817 2.087939 2.517481 2.606180 3.287677 3.138042 3.483596 4.265552 4.527709 4.852955 3.619840 5.328226 2.658740 2.987352 2.565345 0.000000 2.107320 2.721706 4.137220 2.644547 2.211275 4.123151 1.104321 4.973828 2.961867 5.169656 6.011334 6.326902 7.032424 7.171832 2.633051 4.057652 3.110993 4.572916 4.569765 2.550753 0.000000 2.091872 2.419041 3.878940 3.444385 2.203176 4.659250 1.104698 5.868972 2.738606 6.349050 6.827795 7.630749 8.034964 8.390585 2.743020 3.724825 2.598104 4.937887 4.788217 3.602773 1.806021 0.000000 5.585927 4.942859 4.295415 2.791571 4.112772 2.719798 5.002213 2.160204 4.224870 1.090827 3.412425 2.164665 3.887777 3.414628 6.600663 5.627381 4.849857 2.794706 3.799777 3.142357 4.692319 5.914949 0.000000 5.503151 6.973978 5.740688 3.853580 4.842201 2.734050 5.882488 2.165707 5.747423 3.415585 1.087947 3.886282 2.155501 3.407416 6.619686 8.062202 4.620787 3.479247 2.361229 3.747303 6.238191 6.812970 4.314068 0.000000 7.504543 7.395335 6.734737 4.982186 6.430108 4.678045 7.183711 3.411256 6.707110 2.156294 3.886915 1.088559 3.407388 2.159709 8.334981 8.039262 7.077352 4.909107 5.561059 4.977580 6.764949 8.183243 2.491848 4.974839 0.000000 7.436187 8.871516 7.725956 5.638262 6.910159 4.678589 7.813651 3.410148 7.746228 3.885426 2.156878 3.407505 1.088446 2.158730 8.344122 9.886037 6.913187 5.319558 4.689723 5.373795 7.907855 8.844734 4.976221 2.478242 4.306955 0.000000 8.269375 9.046330 8.122910 6.069154 7.534969 5.398289 8.344830 3.889987 8.128397 3.408561 3.409815 2.159928 2.159288 1.087744 9.084083 9.882765 7.888892 5.861007 5.891823 5.856180 8.126492 9.412769 4.313388 4.304444 2.487769 2.487268 0.000000 2.092063 4.921989 6.282835 4.889436 4.091807 6.106395 2.698680 7.025450 5.145292 7.582216 7.663284 8.652977 8.727330 9.179856 1.093855 6.211089 4.233127 6.747301 6.047200 4.479112 2.989372 2.569809 7.369403 7.532492 9.239572 9.363288 10.103024 0.000000 2.092510 5.065500 6.342535 4.246663 4.005397 5.548514 2.703972 6.134101 5.192218 6.489800 6.764728 7.393712 7.639212 7.926906 1.094063 6.409838 4.447670 6.329858 5.699995 3.575919 2.455625 3.186461 6.317540 6.824216 7.895896 8.301574 8.767598 1.806669 0.000000 1.989434 5.859178 6.741140 4.705137 4.314974 5.695486 3.291603 6.372090 5.699909 7.068097 6.716821 7.983009 7.678184 8.263171 1.097670 7.274359 4.293165 6.560741 5.491821 4.019898 3.612963 3.669520 7.110381 6.491744 8.670814 8.166587 9.125400 1.802640 1.803241 0.000000 5.966383 2.078876 2.881696 4.587448 4.131854 5.308097 4.544214 6.257531 2.787130 6.041670 7.621816 7.258561 8.615946 8.460656 6.848951 1.094487 4.923426 4.733668 6.027071 5.398766 4.382123 4.457090 5.097806 8.033316 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148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13234 0.85943 0.94147 0.89781 1.26618 0.96898 1.19767 0.42769 0.17549 0.40225 1.13235 0.85933 0.95004 0.87218 1.17859 1.06476 1.19932 0.37693 0.24531 0.38566 1.13244 0.85922 0.97239 0.83589 1.10230 1.21605 1.09723 0.35543 0.32214 0.32288 1.15947 0.83084 0.84019 0.80626 0.88584 1.08430 1.04188 0.10839 0.30280 0.29457 1.17434 0.81399 0.73209 0.61091 0.82035 0.86194 0.92167 -0.02867 0.10152 0.13422 1.17429 0.81413 0.72726 0.70840 0.83816 0.95962 0.84953 0.05749 0.24495 0.12741 1.17441 0.81406 0.74691 0.63245 0.94604 0.71445 0.93149 0.21944 0.00623 0.17195 1.17437 0.81395 0.75721 0.38489 0.88705 0.84425 0.86719 -0.08446 -0.02063 -0.07132 1.17460 0.81386 0.81033 0.22295 0.75808 0.93469 0.76953 0.12386 0.03219 0.10900 1.17436 0.81401 0.75331 0.53642 0.90415 0.85430 0.86955 0.09322 0.23059 0.13688 1.17437 0.81402 0.75262 0.54029 0.90200 0.84901 0.87741 0.12452 0.19528 0.23882 1.17439 0.81412 0.75558 0.50650 0.89899 0.84576 0.87741 0.02980 0.13553 0.19304 1.17439 0.81412 0.75597 0.50382 0.90107 0.85296 0.86725 0.07490 0.19262 0.08643 1.17439 0.81415 0.75550 0.51583 0.91263 0.84357 0.86527 0.16411 0.11130 0.09152 1.17433 0.81431 0.75237 0.64667 0.90416 0.87014 0.87888 0.15652 0.15332 0.14699 1.17433 0.81432 0.75329 0.66419 0.96816 0.69704 0.98548 0.20137 0.05807 0.19416 0.50273 0.26619 0.50454 0.24193 0.51500 0.28546 0.50052 0.21577 0.51415 0.26759 0.51509 0.26454 0.51590 0.22330 0.52039 0.23855 0.52003 0.25242 0.52011 0.25226 0.52003 0.24976 0.51925 0.27523 0.51905 0.27504 0.51542 0.25105 0.51440 0.24534 0.51558 0.25448 0.51165 0.24421 2.4187 0.6512 1.9347 3.1650 -81.5515 -88.7692 -93.7924 -4.8437 3.4512 -4.9294 6.4862 -0.7315 -5.7547 -4.8437 3.4512 -4.9294 17.4321 -12.5865 -8.2890 30.1263 4.1308 23.5175 -3.3087 9.2125 16.6470 12.6989 -4278.3716 -1614.1063 -491.7378 242.8156 -142.2030 309.4032 -88.4256 -108.5920 -54.5482 -899.8147 -823.6126 -371.9162 -29.0467 35.8900 138.2584 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 0 0 0 0 0 206.1332999999999 AuxInfo=1/0/N:15,16,14,12,13,10,11,6,7,8,5,9,4,3,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,12.3,14.1/rA:33OOO1NCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6;s2s3s5;s8;s8;s10;s11;s12s13;s1;s2;s5;s6;s6;s4;s7;s7;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.152502 0.000000 4.841297 2.324820 0.000000 2.817286 3.264611 3.135806 0.000000 2.395697 2.437349 2.472221 1.483307 0.000000 4.007952 4.237805 3.253811 1.481674 2.507859 0.000000 1.469119 2.712031 3.726146 2.458854 1.535016 3.798713 0.000000 4.963985 5.328789 4.530628 2.486460 3.844161 1.524535 4.926144 0.000000 3.793526 1.394760 1.252432 2.445191 1.534745 3.126853 2.556219 4.414120 0.000000 5.365145 5.340473 5.018379 2.920032 4.349831 2.560373 5.204501 1.418497 4.752818 0.000000 5.922780 6.662054 5.603548 3.728944 4.996182 2.552341 6.094841 1.417431 5.636946 2.441002 0.000000 6.573251 6.662449 6.360479 4.300230 5.749395 3.859232 6.525898 2.458688 6.144021 1.412626 2.819668 0.000000 7.040222 7.764343 6.832453 4.889102 6.255607 3.856173 7.259618 2.461019 6.852790 2.823651 1.413789 2.443516 0.000000 7.328321 7.769415 7.161675 5.123873 6.576769 4.371869 7.449833 2.847818 7.072809 2.452545 2.450371 1.414987 1.414021 0.000000 1.461653 5.030714 6.114874 4.142350 3.735783 5.402635 2.433631 6.217194 4.980704 6.447077 7.159681 7.545047 8.167260 8.343552 0.000000 5.635032 1.484504 2.728713 4.510604 3.804343 5.244320 4.186527 6.234271 2.436456 6.136526 7.548713 7.367853 8.581159 8.506750 6.466697 0.000000 2.621333 3.256655 2.670591 2.165806 1.116721 2.684683 2.163941 4.156215 2.138013 4.957807 5.077489 6.337497 6.434100 6.976562 4.008671 4.508782 0.000000 4.694843 3.940095 2.500151 2.103159 2.709358 1.107246 4.179507 2.163894 2.758549 3.019396 3.109648 4.291492 4.356334 4.838227 6.112958 4.694863 2.863564 0.000000 4.026342 4.904126 3.700373 2.168073 2.828832 1.117507 4.077386 2.168288 3.660573 3.451175 2.644640 4.616005 4.050668 4.860595 5.445412 5.971494 2.557200 1.777322 0.000000 2.304834 3.963118 4.115465 1.030579 2.060625 2.093745 2.465107 2.723071 3.310782 3.077778 3.819407 4.316928 4.877875 5.086421 3.513200 5.305449 2.621937 2.981392 2.517147 0.000000 2.128444 2.526743 4.081364 2.698646 2.183786 4.162244 1.108649 5.064851 2.835704 5.033552 6.344516 6.281356 7.377674 7.355311 2.685993 3.927848 3.093522 4.524355 4.676327 2.669717 0.000000 2.129858 2.789707 3.903149 3.430708 2.188522 4.655136 1.109890 5.904385 2.808200 6.239256 7.047873 7.585366 8.266756 8.506609 2.732970 4.131080 2.503080 4.883102 4.831637 3.537859 1.805612 0.000000 4.982971 4.515248 4.585116 2.598521 3.902507 2.744300 4.612954 2.165737 4.160279 1.095128 3.426514 2.188378 3.918649 3.450704 5.991717 5.283504 4.708519 3.082560 3.785655 2.845856 4.267720 5.622977 0.000000 6.017129 6.981412 5.678395 4.054058 5.112634 2.751927 6.272518 2.178774 5.814114 3.436512 1.097497 3.917140 2.177659 3.442576 7.302802 7.900463 4.950698 3.256520 2.395082 4.160539 6.699146 7.136860 4.331619 0.000000 7.113019 6.973289 6.944915 4.952842 6.359687 4.735154 6.995027 3.449110 6.657127 2.176376 3.916027 1.096370 3.438021 2.179662 7.958912 7.581247 7.071046 5.107953 5.580537 4.945835 6.585771 8.050742 2.521687 5.013495 0.000000 7.864598 8.767920 7.699954 5.842131 7.156945 4.728874 8.177892 3.450738 7.789561 3.919789 2.177775 3.438918 1.096158 2.180127 8.981818 9.585259 7.221996 5.203530 4.733359 5.796957 8.364678 9.163935 5.014743 2.503501 4.346723 0.000000 8.319068 8.774371 8.213037 6.188690 7.650779 5.467834 8.475817 3.943827 8.130278 3.446406 3.444507 2.183673 2.181913 1.096010 9.265307 9.464755 8.067073 5.910963 5.935543 6.106913 8.328739 9.545364 4.359686 4.348377 2.514546 2.514428 0.000000 2.133020 5.150530 6.321963 4.845560 4.124751 6.106583 2.726261 7.076495 5.203125 7.357789 8.043004 8.519918 9.122847 9.341614 1.110455 6.512747 4.283449 6.697703 6.101506 4.374492 3.073203 2.555467 6.849011 8.117744 8.936633 9.935638 10.290451 0.000000 2.134182 4.994899 6.390438 4.314204 4.087228 5.684624 2.721022 6.336884 5.183646 6.318622 7.374593 7.335123 8.267302 8.253872 1.110557 6.366862 4.614104 6.384552 5.922455 3.669237 2.497820 3.136794 5.746318 7.673669 7.602021 9.143490 9.121732 1.806014 0.000000 2.062887 6.023866 6.901046 4.670731 4.457652 5.772098 3.355545 6.458621 5.832187 6.763424 7.227745 7.757339 8.170538 8.414330 1.101104 7.483315 4.580783 6.603001 5.672076 3.888026 3.677041 3.711744 6.454768 7.308146 8.214363 8.894773 9.290293 1.804643 1.806433 0.000000 6.141205 2.129969 2.747501 4.519875 4.133435 5.037236 4.763295 5.840904 2.737954 5.639688 7.127671 6.778435 8.059791 7.911962 7.077991 1.102710 4.872720 4.375556 5.873288 5.388087 4.457820 4.912557 4.816377 7.555286 6.950499 9.061993 8.825342 7.263286 6.936531 8.043478 0.000000 5.995145 2.060025 3.793259 5.188117 4.496253 6.089203 4.545285 7.000138 3.314572 6.748034 8.363012 7.919933 9.336118 9.145089 6.610270 1.098846 5.283679 5.643078 6.853281 5.861912 4.084214 4.415164 5.797580 8.782542 8.009422 10.372956 10.064017 6.591343 6.368014 7.673888 1.816719 0.000000 6.078264 2.134700 2.678115 5.073806 4.165997 5.665874 4.639883 6.795002 2.718513 6.878391 8.028840 8.148560 9.141566 9.199219 6.951130 1.102866 4.632277 5.008943 6.249305 5.916149 4.601781 4.386068 6.118579 8.252574 8.449225 10.094985 10.185787 6.874228 6.992408 7.957773 1.797484 1.818231 0.000000 0.6616896 0.2621321 0.2157540 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= 190 190 190 190 190 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 8515 NPrTT= 43165 LenC2= 7604 LenP2D= 24561. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.04D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 190 190 190 190 190 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -746.616838474273 -746.624180885134 -0.007342410861 -746.802314151476 -0.178133266342 -746.741665616372 0.060648535104 -746.884360339986 -0.142694723614 -746.894167813284 -0.009807473298 -746.894397036440 -0.000229223156 -746.894456091292 -0.000059054852 -746.894458757893 -0.000002666601 -746.894455666052 0.000003091842 -746.894455478745 0.000000187307 -746.894455878727 -0.000000399982 -746.894455900987 -0.000000022260 -746.894455922150 -0.000000021163 -746.894455922924 -0.000000000774 -746.894455922995 -0.000000000071 -746.894455922958 0.000000000037 -746.894455923 17 7.439769810741e+02 -3.901507361119e+03 1.332056448231e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739262. IVT= 133852 IEndB= 133852 NGot= 939524096 MDV= 760492175 LenX= 760492175 LenY= 760454098 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.51598658e-01 2.56195779e-01 7.61187057e-01 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 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009529624 0.003453857 -0.007480650 0.008054502 0.009879864 0.012745535 -0.035750114 -0.040851835 -0.044574064 0.002962081 0.003273083 -0.012198409 0.001384304 -0.009899338 0.005715320 0.001359558 -0.013790526 0.004138289 -0.001588496 0.000272366 -0.011790330 0.009485547 -0.001157860 -0.008614013 0.028259373 0.043277035 0.027831797 0.003480876 -0.005968573 0.004932099 0.000885446 0.002022703 -0.003097055 -0.002688829 -0.004995947 0.008130881 -0.006614480 0.007691689 -0.004601036 -0.009515236 0.002973876 0.002951185 -0.006075851 0.007834985 -0.010396033 0.004623403 -0.002198657 0.003345780 -0.001843194 -0.000037050 0.007311644 0.001609435 0.008400725 0.002592178 0.001113040 0.002917638 0.000227340 0.000519962 0.001541597 -0.000382886 -0.001942548 -0.004378738 0.002313711 0.000850714 -0.003569206 0.000863278 0.002477174 -0.001764194 0.000640911 0.003133622 0.002150098 -0.004502252 -0.002136261 -0.002443643 0.004070551 -0.003086406 0.003752052 -0.002190299 -0.005175613 0.001441968 0.001870172 0.010689984 0.000152968 0.003375471 -0.000066691 0.001314159 0.011030268 0.004534515 0.006248888 0.005254412 -0.002358348 -0.006611470 0.001833868 0.002447858 -0.006414200 0.001971294 0.000500298 -0.004518313 -0.003318958 0.044574064 0.010606462 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -746.906631910407 -746.906671724610 -0.000039814203 -746.906673030416 -0.000001305806 -746.906672463759 0.000000566657 -746.906673296540 -0.000000832782 -746.906673298537 -0.000000001997 -746.906673338386 -0.000000039849 -746.906673339357 -0.000000000970 -746.906673339469 -0.000000000112 -746.906673339478 -0.000000000009 -746.906673339 10 7.432641409826e+02 -3.883812776314e+03 1.323639924865e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739262. IVT= 133852 IEndB= 133852 NGot= 939524096 MDV= 760492175 LenX= 760492175 LenY= 760454098 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= 18915 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 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 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 V V V V V V -18.813096 -18.771399 -18.764389 -13.983378 -10.029916 -9.953990 -9.949447 -9.947422 -9.942253 -9.916174 -9.905301 -9.898361 -9.897294 -9.896994 -9.896080 -9.891179 -1.012864 -0.940246 -0.934233 -0.829435 -0.766036 -0.712756 -0.673981 -0.663634 -0.659550 -0.620721 -0.589862 -0.565276 -0.536051 -0.516403 -0.508606 -0.462618 -0.453322 -0.449550 -0.433472 -0.420682 -0.416481 -0.408348 -0.403703 -0.396599 -0.391314 -0.375369 -0.368977 -0.362615 -0.357072 -0.349483 -0.348158 -0.332896 -0.330310 -0.308018 -0.305633 -0.290326 -0.288449 -0.274410 -0.262353 -0.232309 -0.216586 -0.213835 -0.211262 -0.172577 -0.053219 -0.028970 -0.027853 0.035126 0.040674 0.086135 0.092766 0.098875 0.105011 0.113537 0.113924 0.124633 0.128328 0.134156 0.139870 0.145327 0.150707 0.157551 0.165195 0.168367 0.171038 0.172624 0.174402 0.187682 0.190578 0.195089 0.200749 0.212356 0.222363 0.226860 0.228069 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15.958473 15.958087 15.957005 15.958805 15.957406 15.955490 15.956037 15.955945 15.956329 15.955095 15.954659 2.488583 2.474664 2.823323 1.772130 1.497234 1.572666 1.648179 1.609381 1.661149 1.639333 1.549768 1.645334 1.441515 1.459949 1.774671 1.189916 1.151874 1.265364 1.477654 1.394049 1.347538 1.783954 1.324103 1.317952 1.539461 1.323122 1.495841 1.225633 1.166938 1.386867 1.374267 1.426920 1.465304 2.081013 1.067220 1.495485 1.405379 2.060416 2.307146 2.409233 1.150560 2.097904 1.239245 1.723809 2.328046 1.356383 1.428558 1.973889 1.757067 1.268304 1.453935 1.360650 1.498684 1.409439 1.366094 1.431020 1.863511 1.383418 1.138093 1.351184 1.218963 1.475759 1.128151 1.357267 1.271172 1.214037 1.318246 1.427229 1.342868 1.668548 1.570040 1.522394 1.234500 1.672232 1.306451 1.229716 1.324998 1.338370 1.717254 1.463363 1.377871 1.751760 1.375363 1.520260 1.311180 1.910389 1.614375 2.007802 1.822299 1.475058 1.827027 1.962701 1.797859 1.434888 1.675222 1.864054 1.964307 1.669053 1.941267 1.697752 2.001647 2.065365 2.086489 2.318108 2.232698 1.813943 1.884039 2.184357 2.004461 2.255550 2.146374 2.458352 2.221943 2.041387 3.411090 2.093140 2.354116 2.268319 2.437566 2.766638 2.675397 2.520509 2.509613 2.468631 2.695669 2.686750 2.962520 2.700007 2.664054 2.953503 2.934197 2.906884 2.959174 2.897447 2.964817 2.914558 2.700248 2.579684 2.866204 2.824214 2.702226 2.624682 2.946500 2.663783 2.773509 2.673438 2.666453 2.627998 2.587546 2.677206 2.579425 2.720501 2.835418 2.899761 2.729618 3.047716 3.272996 2.902682 3.860278 5.008534 5.112829 5.313317 57.408369 57.406823 57.390890 57.389119 57.409549 57.405927 57.404249 57.391424 57.393771 57.388006 57.395692 57.380899 80.072077 105.848915 105.846982 105.840999 7.432641409826D+02 PT2416.400S 2018-03-14T13:28:04.000+01:00 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 29 30 31 32 33 O O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.269324 -0.264467 -0.215954 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 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|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|V|V|V|V|V|V -18.81310 -18.77140 -18.76439 -13.98338 -10.02992 -9.95399 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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 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13238 0.85941 0.94305 0.91030 1.22409 0.96956 1.21810 0.41961 0.20411 0.40418 1.13242 0.85927 0.95341 0.88906 1.21985 1.03202 1.16087 0.43309 0.23343 0.35323 1.13254 0.85914 0.97579 0.86057 1.04060 1.23474 1.10006 0.36887 0.36032 0.31381 1.15935 0.83099 0.82979 0.79001 0.89209 1.07865 1.07190 0.10202 0.30480 0.31127 1.17432 0.81402 0.73208 0.60437 0.82287 0.85454 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0.51384 0.28174 0.51255 0.21926 0.51636 0.25255 0.51656 0.26183 0.51650 0.26069 0.51627 0.25867 0.51250 0.28200 0.51222 0.28153 0.51365 0.25032 0.50958 0.24433 0.51309 0.25531 0.50940 0.24768 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 29 30 31 32 33 O O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.284783 -0.266641 -0.246455 -0.370867 -0.130511 -0.490373 -0.341196 0.427830 0.260373 -0.385543 -0.439497 -0.224234 -0.221860 -0.245311 -0.493186 -0.504188 0.231672 0.259955 0.202262 0.292924 0.228031 0.204424 0.268194 0.231091 0.221605 0.222818 0.225063 0.205502 0.206257 0.236034 0.246092 0.231595 0.242923 0.00000 1.03735942e+00 1.23613705e-01 8.35515347e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6367 0.3142 2.1237 3.4001 -80.8629 -89.2436 -93.3950 -2.8110 5.5205 -5.3151 6.9709 -1.4097 -5.5612 -2.8110 5.5205 -5.3151 11.7806 -32.3123 0.9012 39.2651 12.9395 18.1464 -10.8824 13.4048 23.9363 10.6160 -4185.2379 -1501.1371 -605.4316 222.3272 -113.2259 258.0325 -100.8911 -104.5640 -94.0108 -931.9278 -811.8147 -388.9851 -29.2581 47.1360 116.7200 0 -746.9066733 6.426E-9 1.756E-5 5.1827215,-1.0481045,-4.134617,-2.0899454,4.1043215,-3.9516226 C01 [X(C12H17N1O3)] 1.0373594 0.1236137 0.8355153 @ -0.000020117 -0.000003495 0.000005617 -0.000034525 0.000066026 -0.000041159 -0.000013649 0.000005881 0.000000072 -0.000004991 -0.000000492 -0.000051446 -0.000018369 0.000003517 0.000004361 0.000020486 0.000003693 0.000043988 0.000026616 0.000016074 -0.000028406 -0.000013559 0.000002853 -0.000008457 0.000043083 -0.000041682 0.000043533 -0.000009792 0.000005297 0.000007259 0.000012132 -0.000008429 0.000004425 0.000005241 -0.000006332 -0.000007177 -0.000004753 -0.000009980 0.000010178 0.000004205 0.000007211 -0.000005751 0.000022591 -0.000001532 0.000007894 0.000014180 -0.000079362 0.000005837 0.000011590 0.000010043 0.000005469 0.000001160 0.000000837 0.000000984 -0.000000811 0.000005295 -0.000001159 0.000001547 -0.000006908 -0.000002273 -0.000003510 -0.000003548 0.000016683 -0.000016830 0.000003015 0.000011314 0.000003425 -0.000001961 -0.000005600 -0.000003251 0.000000894 -0.000000598 -0.000001589 0.000001331 -0.000000403 0.000001164 -0.000001055 -0.000000958 0.000000443 -0.000003901 -0.000000556 -0.000007512 -0.000000052 -0.000001584 -0.000004129 0.000002583 -0.000002190 -0.000006104 0.000001274 -0.000001143 -0.000001422 0.000009259 0.000000450 -0.000000055 0.000011344 -0.000004943 -0.000002897 0.000012301 -0.000004263 206.1332999999999 AuxInfo=1/0/N:15,16,14,12,13,10,11,6,7,8,5,9,4,3,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,12.3,14.1/rA:33OOO1NCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6;s2s3s5;s8;s8;s10;s11;s12s13;s1;s2;s5;s6;s6;s4;s7;s7;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000272490 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C12H17NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 206.1332999999999 0 1 AuxInfo=1/0/N:15,16,14,12,13,10,11,6,7,8,5,9,4,3,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,12.3,14.1/rA:33OOO1NCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6;s2s3s5;s8;s8;s10;s11;s12s13;s1;s2;s5;s6;s6;s4;s7;s7;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14967.inp" -scrdir="/scratch/" chk=000272490-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 000272490 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 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 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| 0.000167 0.000048 0.055199 0.017228 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.032786e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1070.0020500069 194 452 194 60 60 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 33 33 33 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 0 0 0 0 0 206.1332999999999 AuxInfo=1/0/N:15,16,14,12,13,10,11,6,7,8,5,9,4,3,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,12.3,14.1/rA:33OOO1NCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6;s2s3s5;s8;s8;s10;s11;s12s13;s1;s2;s5;s6;s6;s4;s7;s7;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.152502 0.000000 4.841296 2.324819 0.000000 2.817286 3.264611 3.135805 0.000000 2.395696 2.437349 2.472220 1.483307 0.000000 4.007951 4.237804 3.253811 1.481674 2.507859 0.000000 1.469119 2.712031 3.726145 2.458853 1.535015 3.798712 0.000000 4.963985 5.328789 4.530629 2.486460 3.844161 1.524536 4.926144 0.000000 3.793525 1.394759 1.252432 2.445190 1.534745 3.126853 2.556218 4.414120 0.000000 5.365144 5.340473 5.018379 2.920032 4.349831 2.560373 5.204501 1.418498 4.752818 0.000000 5.922779 6.662054 5.603548 3.728944 4.996182 2.552342 6.094840 1.417430 5.636946 2.441002 0.000000 6.573251 6.662450 6.360479 4.300230 5.749395 3.859233 6.525898 2.458688 6.144021 1.412626 2.819668 0.000000 7.040221 7.764343 6.832453 4.889103 6.255607 3.856173 7.259618 2.461018 6.852790 2.823651 1.413789 2.443515 0.000000 7.328320 7.769415 7.161675 5.123873 6.576770 4.371870 7.449833 2.847817 7.072809 2.452545 2.450371 1.414986 1.414020 0.000000 1.461654 5.030714 6.114874 4.142350 3.735783 5.402634 2.433632 6.217195 4.980704 6.447076 7.159681 7.545047 8.167260 8.343552 0.000000 5.635032 1.484504 2.728713 4.510604 3.804344 5.244320 4.186527 6.234272 2.436457 6.136526 7.548714 7.367853 8.581160 8.506750 6.466697 0.000000 2.621333 3.256655 2.670591 2.165807 1.116721 2.684683 2.163940 4.156216 2.138013 4.957807 5.077489 6.337497 6.434100 6.976562 4.008671 4.508783 0.000000 4.694842 3.940095 2.500150 2.103159 2.709357 1.107246 4.179506 2.163894 2.758549 3.019395 3.109649 4.291492 4.356334 4.838227 6.112958 4.694863 2.863564 0.000000 4.026342 4.904126 3.700373 2.168074 2.828832 1.117507 4.077386 2.168289 3.660573 3.451176 2.644640 4.616006 4.050669 4.860596 5.445412 5.971495 2.557200 1.777322 0.000000 2.304834 3.963118 4.115465 1.030579 2.060625 2.093744 2.465106 2.723071 3.310782 3.077778 3.819407 4.316928 4.877875 5.086421 3.513200 5.305450 2.621937 2.981392 2.517148 0.000000 2.128444 2.526743 4.081363 2.698646 2.183786 4.162244 1.108648 5.064852 2.835703 5.033552 6.344516 6.281357 7.377674 7.355311 2.685992 3.927849 3.093522 4.524355 4.676327 2.669716 0.000000 2.129858 2.789706 3.903148 3.430708 2.188522 4.655135 1.109890 5.904385 2.808199 6.239255 7.047873 7.585366 8.266755 8.506609 2.732969 4.131080 2.503080 4.883102 4.831637 3.537858 1.805611 0.000000 4.982970 4.515248 4.585116 2.598521 3.902508 2.744300 4.612954 2.165738 4.160278 1.095128 3.426514 2.188378 3.918649 3.450704 5.991717 5.283503 4.708519 3.082560 3.785655 2.845856 4.267720 5.622977 0.000000 6.017128 6.981412 5.678395 4.054058 5.112634 2.751928 6.272517 2.178773 5.814114 3.436512 1.097497 3.917139 2.177659 3.442576 7.302802 7.900463 4.950698 3.256520 2.395082 4.160539 6.699146 7.136860 4.331619 0.000000 7.113019 6.973290 6.944915 4.952842 6.359687 4.735154 6.995027 3.449110 6.657127 2.176376 3.916027 1.096370 3.438020 2.179662 7.958912 7.581248 7.071047 5.107952 5.580538 4.945835 6.585771 8.050742 2.521688 5.013494 0.000000 7.864598 8.767920 7.699954 5.842131 7.156945 4.728875 8.177891 3.450737 7.789561 3.919789 2.177775 3.438918 1.096158 2.180128 8.981818 9.585259 7.221996 5.203530 4.733359 5.796957 8.364678 9.163935 5.014744 2.503500 4.346723 0.000000 8.319067 8.774371 8.213037 6.188690 7.650779 5.467834 8.475816 3.943827 8.130278 3.446407 3.444507 2.183672 2.181913 1.096010 9.265307 9.464755 8.067073 5.910963 5.935543 6.106913 8.328739 9.545364 4.359686 4.348377 2.514546 2.514429 0.000000 2.133020 5.150530 6.321962 4.845560 4.124750 6.106583 2.726261 7.076496 5.203125 7.357789 8.043004 8.519919 9.122847 9.341614 1.110455 6.512747 4.283449 6.697703 6.101507 4.374492 3.073202 2.555467 6.849011 8.117744 8.936633 9.935638 10.290451 0.000000 2.134183 4.994900 6.390438 4.314204 4.087228 5.684624 2.721023 6.336885 5.183647 6.318621 7.374593 7.335123 8.267302 8.253872 1.110557 6.366863 4.614105 6.384552 5.922456 3.669237 2.497820 3.136794 5.746318 7.673669 7.602020 9.143490 9.121732 1.806014 0.000000 2.062887 6.023866 6.901046 4.670730 4.457652 5.772098 3.355545 6.458622 5.832187 6.763423 7.227745 7.757339 8.170537 8.414330 1.101104 7.483316 4.580782 6.603001 5.672076 3.888026 3.677040 3.711744 6.454768 7.308145 8.214362 8.894772 9.290292 1.804644 1.806433 0.000000 6.141205 2.129969 2.747500 4.519875 4.133435 5.037235 4.763295 5.840904 2.737953 5.639687 7.127670 6.778434 8.059791 7.911962 7.077990 1.102709 4.872720 4.375556 5.873287 5.388087 4.457820 4.912557 4.816377 7.555285 6.950499 9.061993 8.825341 7.263286 6.936531 8.043477 0.000000 5.995145 2.060026 3.793259 5.188118 4.496253 6.089203 4.545285 7.000139 3.314572 6.748034 8.363012 7.919933 9.336118 9.145089 6.610270 1.098845 5.283680 5.643077 6.853282 5.861912 4.084214 4.415164 5.797580 8.782542 8.009423 10.372957 10.064017 6.591343 6.368014 7.673888 1.816719 0.000000 6.078264 2.134700 2.678114 5.073806 4.165998 5.665874 4.639883 6.795002 2.718513 6.878392 8.028840 8.148561 9.141566 9.199219 6.951131 1.102866 4.632277 5.008943 6.249305 5.916149 4.601782 4.386068 6.118579 8.252574 8.449226 10.094985 10.185787 6.874229 6.992409 7.957774 1.797484 1.818232 0.000000 C12H17NO3 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 0 0 0 0 0 206.1332999999999 AuxInfo=1/0/N:15,16,14,12,13,10,11,6,7,8,5,9,4,3,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,12.3,14.1/rA:33OOO1NCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6;s2s3s5;s8;s8;s10;s11;s12s13;s1;s2;s5;s6;s6;s4;s7;s7;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6616896 0.2621321 0.2157540 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= 8515 NPrTT= 43165 LenC2= 7604 LenP2D= 24561. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.04D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 190 190 190 190 190 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -746.635453801446 -746.600220802559 0.035232998888 -746.789146353083 -0.188925550524 -746.762552157768 0.026594195315 -746.886042778076 -0.123490620308 -746.906039116538 -0.019996338462 -746.906511572341 -0.000472455803 -746.906641215212 -0.000129642871 -746.906645983664 -0.000004768451 -746.906693476443 -0.000047492779 -746.906693266810 0.000000209632 -746.906693813523 -0.000000546712 -746.906693851504 -0.000000037981 -746.906693891703 -0.000000040199 -746.906693893752 -0.000000002048 -746.906693893869 -0.000000000118 -746.906693893870 -0.000000000001 -746.906693894 17 7.432640231468e+02 -3.883812695027e+03 1.323639927979e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739586. IVT= 134176 IEndB= 134176 NGot= 939524096 MDV= 760491851 LenX= 760491851 LenY= 760453774 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= 18915 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182615137. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 8.04D-15 1.00D-09 XBig12= 2.38D+02 7.79D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 8.04D-15 1.00D-09 XBig12= 6.74D+01 2.81D+00. 99 vectors produced by pass 2 Test12= 8.04D-15 1.00D-09 XBig12= 2.32D-01 6.10D-02. 99 vectors produced by pass 3 Test12= 8.04D-15 1.00D-09 XBig12= 4.78D-05 7.53D-04. 61 vectors produced by pass 4 Test12= 8.04D-15 1.00D-09 XBig12= 1.06D-08 1.30D-05. 3 vectors produced by pass 5 Test12= 8.04D-15 1.00D-09 XBig12= 1.09D-12 1.17D-07. 1 vectors produced by pass 6 Test12= 8.04D-15 1.00D-09 XBig12= 3.70D-16 1.94D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 461 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 177.952 -6.653 118.137 2.618 -5.819 134.941 278.400 -12.957 174.522 11.189 -7.842 271.008 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1828.600S 2018-03-14T13:35:51.000+01:00 -18.81309 -18.77139 -18.76439 -13.98335 -10.02992 -9.95399 -9.94944 -9.94742 -9.94225 -9.91617 -9.90531 -9.89837 -9.89731 -9.89700 -9.89609 -9.89119 -1.01287 -0.94024 -0.93423 -0.82943 -0.76605 -0.71276 -0.67398 -0.66364 -0.65955 -0.62072 -0.58986 -0.56527 -0.53606 -0.51641 -0.50861 -0.46262 -0.45333 -0.44955 -0.43347 -0.42068 -0.41648 -0.40835 -0.40370 -0.39660 -0.39131 -0.37537 -0.36898 -0.36262 -0.35707 -0.34949 -0.34815 -0.33290 -0.33031 -0.30802 -0.30564 -0.29033 -0.28845 -0.27441 -0.26235 -0.23231 -0.21659 -0.21383 -0.21126 -0.17256 -0.05322 -0.02897 -0.02786 0.03513 0.04067 0.08615 0.09277 0.09888 0.10500 0.11354 0.11392 0.12463 0.12833 0.13416 0.13986 0.14534 0.15071 0.15756 0.16521 0.16838 0.17104 0.17263 0.17441 0.18767 0.19058 0.19508 0.20076 0.21236 0.22238 0.22686 0.22809 0.23986 0.24428 0.25075 0.25981 0.26223 0.27684 0.28413 0.28637 0.29424 0.30803 0.31486 0.32342 0.32851 0.33481 0.34791 0.36014 0.36384 0.36897 0.37281 0.37635 0.39163 0.39537 0.41031 0.41429 0.42061 0.42215 0.42960 0.44022 0.44616 0.45880 0.48432 0.49666 0.50313 0.50918 0.52390 0.52961 0.57684 0.61034 0.61705 0.63682 0.66150 0.67323 0.68558 0.71062 0.71902 0.73411 0.75058 0.76499 0.78306 0.80703 0.81274 0.84056 0.86580 0.86918 0.87172 0.91529 0.91825 0.92659 0.94329 0.95007 0.95895 0.98994 1.00755 1.01322 1.01978 1.03756 1.04345 1.06375 1.07634 1.07739 1.10011 1.11704 1.13375 1.15965 1.18180 1.19709 1.21528 1.25365 1.28131 1.33915 1.37121 1.38535 1.48598 1.54008 1.66983 1.69780 1.74524 22.32673 22.41243 22.49920 22.50760 22.54213 22.56443 22.56896 22.62209 22.64603 22.67648 22.69403 22.78570 31.52499 41.49118 41.51585 41.55226 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 29 30 31 32 33 O O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.284739 -0.266664 -0.246489 -0.370777 -0.130709 -0.490314 -0.341312 0.427810 0.260461 -0.385625 -0.439394 -0.224168 -0.221899 -0.245311 -0.493136 -0.504134 0.231738 0.259939 0.202283 0.292919 0.228077 0.204424 0.268198 0.231032 0.221571 0.222825 0.225073 0.205485 0.206262 0.236013 0.246068 0.231578 0.242911 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 O N C C C C C C C C C C C C -0.284739 -0.266664 -0.246489 -0.077857 0.101029 -0.028092 0.091189 0.427810 0.260461 -0.117427 -0.208362 -0.002597 0.000926 -0.020237 0.154624 0.216423 0.00000 1.03312763e+00 4.63089570e-01 7.12480278e-01 1.77951887e+02 -6.65270910e+00 1.18136849e+02 2.61830759e+00 -5.81923584e+00 1.34941418e+02 -0.0006 -0.0001 0.0003 2.3614 6.2704 8.7008 21.3577 27.4910 34.3894 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.6738 27.3857 34.3326 56.2542 90.6797 97.3247 100.2771 105.0623 112.3081 161.8214 197.6187 211.3471 225.8925 249.8308 295.4455 306.8122 317.8956 365.4650 405.6856 412.6075 473.2599 555.4192 589.8292 617.6106 636.1556 690.4174 708.1613 739.6947 754.9376 797.4212 810.2699 858.2565 886.8087 909.0744 915.1757 969.5511 981.0771 989.4607 993.7312 1005.4733 1026.3014 1058.5775 1072.1773 1083.9898 1098.2134 1112.3794 1124.9896 1137.7084 1146.7366 1159.4384 1169.2667 1180.7648 1195.1396 1206.5402 1217.3916 1238.5228 1280.6185 1310.9131 1326.8787 1356.1579 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