Gaussian 09 GINC-KIMIK2030 CBGUSER 000078621 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 224.1699999999999 0 1 AuxInfo=1/0/N:15,16,17,18,5,6,7,8,9,10,11,12,3,4,13,14,1,2/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:34O1O1C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s5;s6;s7;s8;s1s9s10;s2s11s12;s9;s10;s11;s12;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16415.inp" -scrdir="/scratch/" chk=000078621.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 000078621 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R34 R35 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 15 15 15 16 16 16 17 17 17 18 18 18 13 14 4 5 6 7 8 9 19 10 20 11 21 12 22 13 15 13 16 14 17 14 18 23 24 25 26 27 28 29 30 31 32 33 34 1.2284 1.2284 1.3436 1.4521 1.4519 1.4521 1.4519 1.3424 1.0794 1.3425 1.0794 1.3424 1.0794 1.3425 1.0794 1.4996 1.4967 1.4996 1.4965 1.4997 1.4966 1.4996 1.4966 1.0949 1.0951 1.0949 1.095 1.095 1.0951 1.0948 1.095 1.0952 1.0951 1.095 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A57 A58 A59 A60 4 4 5 3 3 7 3 3 9 3 3 10 4 4 11 4 4 12 5 5 13 6 6 13 7 7 14 8 8 14 1 1 9 2 2 11 9 9 9 23 23 24 10 10 10 26 26 27 11 11 11 29 29 30 12 12 12 32 32 33 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 5 6 6 7 8 8 9 19 19 10 20 20 11 21 21 12 22 22 13 15 15 13 16 16 14 17 17 14 18 18 9 10 10 11 12 12 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 120.1587 120.1709 119.6703 120.1587 120.1709 119.6703 121.5247 123.5644 114.9109 121.5155 123.5693 114.9152 121.5247 123.5597 114.9156 121.5155 123.5693 114.9152 119.5159 123.1031 117.381 119.5236 123.0995 117.3769 119.5139 123.1051 117.3809 119.5255 123.1028 117.3717 120.878 120.8719 118.2501 120.8714 120.8786 118.2501 110.3898 112.1954 110.3978 107.598 108.5285 107.5971 110.3947 110.3973 112.2062 108.5201 107.5977 107.5898 110.3957 110.394 112.1965 108.5285 107.5977 107.5941 112.1987 110.3963 110.3969 107.5963 107.5839 108.5343 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D69 D70 D71 D72 D73 D74 D75 D76 5 5 6 6 4 4 6 6 4 4 5 5 3 3 8 8 3 3 7 7 3 3 19 19 3 3 20 20 4 4 21 21 4 4 22 22 5 5 15 15 5 5 5 13 13 13 6 6 16 16 6 6 6 13 13 13 7 7 17 17 7 7 7 14 14 14 8 8 18 18 8 8 8 14 14 14 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 13 13 13 13 16 16 16 16 16 16 14 14 14 14 17 17 17 17 17 17 14 14 14 14 18 18 18 18 18 18 7 8 7 8 9 19 9 19 10 20 10 20 11 21 11 21 12 22 12 22 13 15 13 15 13 16 13 16 14 17 14 17 14 18 14 18 1 10 1 10 23 24 25 23 24 25 1 9 1 9 26 27 28 26 27 28 2 12 2 12 29 30 31 29 30 31 2 11 2 11 32 33 34 32 33 34 180.0 -0.0046 -0.0046 179.9909 180.0 0.0064 0.0045 -179.9891 179.9949 0.0049 -0.0097 -179.9996 180.0 0.0 0.0045 -179.9955 179.9899 0.0113 -0.0147 -179.9933 0.0044 180.0 179.9985 -0.0059 0.0053 -179.9818 179.996 0.0089 0.0 179.9954 180.0 -0.0046 0.0191 -179.9866 179.9994 -0.0062 -179.9836 -0.0086 0.0206 179.9956 120.0006 0.0 -120.005 -60.0037 179.9957 59.9907 179.9787 0.0036 -0.0335 179.9915 -120.0066 120.0068 0.0042 60.0061 -59.9806 -179.9831 -179.9837 0.0043 0.0206 -179.9914 -120.001 120.0033 0.0041 59.9945 -60.0011 179.9996 179.974 -0.014 -0.0207 179.9913 0.0134 -119.9917 120.0032 -179.9922 60.0027 -60.0024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 181 204 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 34 34 34 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= 9870 NPrTT= 50512 LenC2= 8777 LenP2D= 28657. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.73D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00771 0.00773 0.00809 0.00810 0.00812 0.00812 0.01056 0.01057 0.01372 0.01372 0.01412 0.01412 0.01681 0.01681 0.01937 0.01937 0.02031 0.02031 0.02275 0.02275 0.02297 0.02297 0.02835 0.07096 0.07096 0.07097 0.07097 0.07251 0.07424 0.07425 0.07425 0.15651 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16028 0.16568 0.21029 0.23436 0.23436 0.23452 0.24637 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25001 0.25010 0.30744 0.31633 0.32091 0.32091 0.32726 0.32736 0.32745 0.32774 0.34128 0.34222 0.34227 0.34231 0.34243 0.34244 0.34245 0.34246 0.34250 0.34253 0.34259 0.34319 0.36067 0.36071 0.36071 0.36127 0.37021 0.37482 0.37482 0.39110 0.53165 0.53165 0.56663 0.58773 0.60222 0.76145 0.91756 RFO step: Lambda=-1.71573079D-05. 1 2 3 0.00191462 0.00000555 0.00000000 0.00000450 0.00000237 0.00000237 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 R34 R35 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 A57 A58 A59 A60 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 D69 D70 D71 D72 D73 D74 D75 D76 2.42282 2.42282 2.70589 2.75384 2.75385 2.75385 2.75384 2.60954 2.06780 2.60954 2.06780 2.60954 2.06780 2.60954 2.06781 2.81234 2.85033 2.81234 2.85033 2.81234 2.85033 2.81235 2.85033 2.08975 2.08494 2.08975 2.08975 2.08975 2.08494 2.08975 2.08974 2.08494 2.08494 2.08974 2.08974 2.12443 2.12447 2.03428 2.12447 2.12444 2.03428 2.14874 2.07921 2.05523 2.14874 2.07923 2.05521 2.14874 2.07922 2.05523 2.14874 2.07923 2.05522 2.09089 2.14755 2.04474 2.09089 2.14755 2.04474 2.09089 2.14756 2.04474 2.09089 2.14755 2.04475 2.11518 2.11518 2.05283 2.11518 2.11518 2.05283 1.93013 1.95050 1.93012 1.90367 1.84238 1.90367 1.93013 1.93013 1.95050 1.84238 1.90366 1.90368 1.93013 1.93013 1.95050 1.84238 1.90367 1.90367 1.95050 1.93013 1.93013 1.90367 1.90368 1.84238 -3.14146 0.00003 -0.00003 3.14146 -3.14158 0.00007 0.00017 -3.14137 3.14158 -0.00008 -0.00017 3.14135 3.14158 0.00001 0.00008 -3.14149 -3.14157 -0.00003 -0.00007 3.14147 0.00026 -3.14148 -3.14139 0.00006 -0.00026 3.14147 3.14140 -0.00005 0.00012 -3.14154 -3.14149 0.00003 -0.00014 3.14153 3.14150 -0.00001 -3.14049 -0.00068 0.00124 3.14105 2.12439 0.00002 -2.12434 -1.01734 3.14148 1.01711 3.14049 0.00068 -0.00124 -3.14105 -2.12435 2.12438 0.00001 1.01738 -1.01707 -3.14145 -3.14104 -0.00033 0.00061 3.14133 -2.12433 2.12440 0.00003 1.01719 -1.01726 3.14156 3.14105 0.00034 -0.00062 -3.14133 0.00000 -2.12436 2.12438 -3.14151 1.01731 -1.01714 0.00122 0.00123 -0.00049 -0.00025 -0.00026 -0.00026 -0.00025 -0.00018 -0.00037 -0.00018 -0.00037 -0.00018 -0.00037 -0.00018 -0.00037 -0.00048 -0.00026 -0.00048 -0.00026 -0.00048 -0.00026 -0.00048 -0.00026 -0.00015 -0.00030 -0.00015 -0.00015 -0.00015 -0.00030 -0.00015 -0.00015 -0.00030 -0.00030 -0.00015 -0.00015 -0.00022 -0.00025 0.00047 -0.00025 -0.00023 0.00047 -0.00029 0.00044 -0.00015 -0.00029 0.00043 -0.00014 -0.00029 0.00044 -0.00015 -0.00029 0.00044 -0.00015 -0.00021 -0.00010 0.00031 -0.00021 -0.00010 0.00031 -0.00021 -0.00010 0.00032 -0.00021 -0.00010 0.00031 -0.00026 -0.00027 0.00053 -0.00027 -0.00026 0.00053 0.00000 -0.00002 0.00000 -0.00001 0.00005 -0.00001 0.00000 0.00000 -0.00002 0.00005 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00005 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00005 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00004 0.00003 -0.00004 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00003 0.00004 -0.00003 0.00004 -0.00003 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00000 -0.00002 0.00002 -0.00002 0.00001 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00002 -0.00002 0.00002 -0.00001 0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00207 0.00207 0.00244 -0.00003 -0.00003 -0.00003 -0.00003 -0.00028 -0.00080 -0.00028 -0.00080 -0.00028 -0.00080 -0.00028 -0.00079 -0.00220 -0.00049 -0.00220 -0.00049 -0.00220 -0.00049 -0.00220 -0.00049 0.00008 -0.00072 0.00008 0.00008 0.00008 -0.00072 0.00008 0.00008 -0.00072 -0.00072 0.00009 0.00008 -0.00014 -0.00013 0.00027 -0.00012 -0.00015 0.00027 -0.00035 0.00072 -0.00037 -0.00035 0.00072 -0.00037 -0.00035 0.00073 -0.00038 -0.00035 0.00072 -0.00037 -0.00081 -0.00048 0.00129 -0.00081 -0.00048 0.00129 -0.00080 -0.00048 0.00129 -0.00081 -0.00048 0.00128 -0.00102 -0.00102 0.00204 -0.00102 -0.00102 0.00204 -0.00026 -0.00011 -0.00026 0.00090 -0.00120 0.00090 -0.00027 -0.00026 -0.00012 -0.00119 0.00090 0.00091 -0.00026 -0.00026 -0.00011 -0.00120 0.00090 0.00091 -0.00012 -0.00026 -0.00026 0.00091 0.00091 -0.00120 0.00005 0.00001 -0.00001 -0.00006 0.00000 0.00002 0.00006 0.00008 0.00000 -0.00001 -0.00006 -0.00007 0.00000 0.00001 0.00004 0.00005 0.00000 0.00000 -0.00004 -0.00004 0.00009 0.00004 0.00008 0.00002 -0.00009 -0.00003 -0.00008 -0.00002 0.00005 0.00001 0.00004 0.00001 -0.00005 -0.00001 -0.00005 -0.00001 0.00036 -0.00024 0.00041 -0.00019 0.00092 0.00003 -0.00087 0.00087 -0.00003 -0.00092 -0.00036 0.00024 -0.00042 0.00018 -0.00092 0.00086 -0.00004 -0.00086 0.00092 0.00002 0.00016 -0.00013 0.00019 -0.00010 -0.00088 0.00091 0.00001 -0.00091 0.00088 -0.00002 -0.00016 0.00013 -0.00020 0.00010 -0.00002 -0.00092 0.00088 0.00001 -0.00088 0.00091 0.00072 0.00072 -0.00184 -0.00073 -0.00075 -0.00075 -0.00073 0.00039 -0.00038 0.00039 -0.00037 0.00039 -0.00037 0.00039 -0.00038 -0.00021 -0.00038 -0.00021 -0.00039 -0.00021 -0.00038 -0.00022 -0.00038 -0.00045 -0.00037 -0.00045 -0.00045 -0.00045 -0.00038 -0.00045 -0.00045 -0.00037 -0.00037 -0.00045 -0.00045 -0.00083 -0.00096 0.00179 -0.00096 -0.00083 0.00178 -0.00099 0.00168 -0.00068 -0.00099 0.00164 -0.00065 -0.00099 0.00164 -0.00066 -0.00099 0.00167 -0.00068 -0.00031 -0.00014 0.00045 -0.00032 -0.00014 0.00045 -0.00032 -0.00014 0.00046 -0.00031 -0.00013 0.00045 -0.00040 -0.00041 0.00083 -0.00041 -0.00041 0.00083 0.00031 -0.00028 0.00035 -0.00072 0.00113 -0.00074 0.00032 0.00034 -0.00027 0.00112 -0.00073 -0.00074 0.00034 0.00033 -0.00028 0.00113 -0.00073 -0.00073 -0.00028 0.00033 0.00034 -0.00073 -0.00074 0.00113 -0.00073 -0.00020 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0.00240 -0.00106 -0.00134 0.00236 -0.00102 -0.00134 0.00238 -0.00104 -0.00134 0.00239 -0.00104 -0.00112 -0.00062 0.00174 -0.00112 -0.00062 0.00174 -0.00112 -0.00062 0.00174 -0.00112 -0.00061 0.00173 -0.00144 -0.00144 0.00286 -0.00143 -0.00143 0.00286 0.00006 -0.00039 0.00009 0.00018 -0.00008 0.00017 0.00006 0.00008 -0.00039 -0.00007 0.00018 0.00017 0.00008 0.00007 -0.00039 -0.00007 0.00017 0.00018 -0.00039 0.00007 0.00008 0.00017 0.00017 -0.00007 -0.00067 -0.00019 0.00018 0.00067 -0.00009 -0.00043 -0.00090 -0.00124 0.00009 0.00044 0.00090 0.00126 0.00001 -0.00017 -0.00045 -0.00063 -0.00002 0.00018 0.00044 0.00064 -0.00143 -0.00064 -0.00110 -0.00031 0.00144 0.00064 0.00109 0.00029 -0.00070 -0.00031 -0.00052 -0.00013 0.00071 0.00031 0.00051 0.00011 -0.00612 0.00370 -0.00687 0.00295 -0.00037 -0.00037 -0.00038 0.00040 0.00040 0.00040 0.00611 -0.00370 0.00686 -0.00295 0.00037 0.00037 0.00037 -0.00040 -0.00040 -0.00041 -0.00300 0.00181 -0.00336 0.00145 -0.00019 -0.00018 -0.00018 0.00019 0.00019 0.00019 0.00299 -0.00182 0.00337 -0.00144 0.00018 0.00018 0.00019 -0.00021 -0.00021 -0.00021 2.42562 2.42562 2.70648 2.75308 2.75307 2.75307 2.75308 2.60965 2.06663 2.60965 2.06664 2.60965 2.06663 2.60965 2.06663 2.80993 2.84945 2.80993 2.84945 2.80993 2.84945 2.80993 2.84945 2.08938 2.08385 2.08938 2.08938 2.08938 2.08385 2.08938 2.08938 2.08385 2.08385 2.08938 2.08938 2.12346 2.12339 2.03634 2.12339 2.12346 2.03634 2.14739 2.08161 2.05418 2.14740 2.08160 2.05419 2.14740 2.08160 2.05419 2.14739 2.08161 2.05418 2.08978 2.14693 2.04648 2.08977 2.14694 2.04648 2.08977 2.14693 2.04648 2.08977 2.14694 2.04648 2.11373 2.11374 2.05569 2.11374 2.11374 2.05569 1.93019 1.95011 1.93021 1.90384 1.84231 1.90384 1.93019 1.93021 1.95011 1.84231 1.90384 1.90384 1.93021 1.93020 1.95011 1.84231 1.90384 1.90385 1.95011 1.93020 1.93021 1.90384 1.90384 1.84231 3.14105 -0.00015 0.00015 -3.14106 3.14152 -0.00036 -0.00073 3.14057 -3.14151 0.00036 0.00073 -3.14058 3.14159 -0.00016 -0.00037 3.14107 -3.14159 0.00015 0.00037 -3.14107 -0.00118 3.14107 3.14070 -0.00024 0.00117 -3.14107 -3.14070 0.00024 -0.00057 3.14134 3.14117 -0.00010 0.00057 -3.14134 -3.14117 0.00010 3.13658 0.00302 -0.00562 -3.13919 2.12401 -0.00035 -2.12472 -1.01694 -3.14131 1.01751 -3.13658 -0.00302 0.00563 3.13919 -2.12398 2.12475 0.00038 1.01697 -1.01748 3.14133 3.13915 0.00148 -0.00275 -3.14041 -2.12452 2.12422 -0.00015 1.01738 -1.01706 -3.14143 -3.13914 -0.00148 0.00275 3.14041 0.00019 -2.12418 2.12456 3.14147 1.01710 -1.01734 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001225 0.000233 0.007080 0.001914 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.773304e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 15 15 15 16 16 16 17 17 17 18 18 18 13 14 4 5 6 7 8 9 19 10 20 11 21 12 22 13 15 13 16 14 17 14 18 23 24 25 26 27 28 29 30 31 32 33 34 1.2821 1.2821 1.4319 1.4573 1.4573 1.4573 1.4573 1.3809 1.0942 1.3809 1.0942 1.3809 1.0942 1.3809 1.0942 1.4882 1.5083 1.4882 1.5083 1.4882 1.5083 1.4882 1.5083 1.1058 1.1033 1.1058 1.1058 1.1058 1.1033 1.1058 1.1058 1.1033 1.1033 1.1058 1.1058 -DE/DX = 0.0012|-DE/DX = 0.0012|-DE/DX = -0.0005|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0005|-DE/DX = -0.0003|-DE/DX = -0.0005|-DE/DX = -0.0003|-DE/DX = -0.0005|-DE/DX = -0.0003|-DE/DX = -0.0005|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002 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 A57 A58 A59 A60 4 4 5 3 3 7 3 3 9 3 3 10 4 4 11 4 4 12 5 5 13 6 6 13 7 7 14 8 8 14 1 1 9 2 2 11 9 9 9 23 23 24 10 10 10 26 26 27 11 11 11 29 29 30 12 12 12 32 32 33 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 5 6 6 7 8 8 9 19 19 10 20 20 11 21 21 12 22 22 13 15 15 13 16 16 14 17 17 14 18 18 9 10 10 11 12 12 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 121.7207 121.7234 116.5558 121.723 121.7212 116.5558 123.1136 119.1301 117.7563 123.1136 119.1313 117.7551 123.1135 119.1307 117.7558 123.1136 119.1308 117.7555 119.7993 123.0458 117.1549 119.7992 123.0457 117.155 119.7993 123.046 117.1547 119.7992 123.0455 117.1553 121.1907 121.1907 117.6185 121.1909 121.1907 117.6185 110.5885 111.7555 110.588 109.072 105.5608 109.0724 110.5885 110.5882 111.7554 105.5606 109.0718 109.0725 110.5882 110.5883 111.7556 105.5607 109.0721 109.0722 111.7554 110.5883 110.5882 109.0721 109.0726 105.5606 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0005|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0005|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D68 D69 D70 D71 D72 D73 D74 D75 5 5 6 6 4 4 6 6 4 4 5 5 3 3 8 8 3 3 7 7 3 3 19 19 3 3 20 20 4 4 21 21 4 4 22 22 5 5 15 15 5 5 5 13 13 13 6 6 16 16 6 6 6 13 13 13 7 7 17 17 7 7 7 14 14 14 8 8 18 18 8 8 8 14 14 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 13 13 13 13 16 16 16 16 16 16 14 14 14 14 17 17 17 17 17 17 14 14 14 14 18 18 18 18 18 7 8 7 8 9 19 9 19 10 20 10 20 11 21 11 21 12 22 12 22 13 15 13 15 13 16 13 16 14 17 14 17 14 18 14 18 1 10 1 10 23 24 25 23 24 25 1 9 1 9 26 27 28 26 27 28 2 12 2 12 29 30 31 29 30 31 2 11 2 11 32 33 34 32 33 180.0077 0.0019 -0.0019 -180.0077 180.0007 0.0038 0.0099 180.0129 -180.0006 -0.0045 -0.0097 -180.0137 179.9992 0.0006 0.0047 180.006 -179.9987 -0.0015 -0.0042 -180.0069 0.0148 180.0066 180.0118 0.0036 -0.0152 -180.007 -180.0112 -0.0031 0.0071 180.0032 180.0057 0.0018 -0.008 -180.0034 -180.0052 -0.0007 180.0633 -0.0388 0.0711 -180.031 121.7185 0.0013 -121.716 -58.2895 -180.0067 58.276 -180.0632 0.039 -0.0708 180.0313 -121.7165 121.7181 0.0005 58.2914 -58.274 180.0084 180.0315 -0.0188 0.0351 -180.0151 -121.7154 121.7192 0.0018 58.2808 -58.2846 -180.002 -180.031 0.0192 -0.0353 180.0149 0.0001 -121.717 121.7178 180.0046 58.2875 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.1699999999999 AuxInfo=1/0/N:15,16,17,18,5,6,7,8,9,10,11,12,3,4,13,14,1,2/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:34O1O1C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s5;s6;s7;s8;s1s9s10;s2s11s12;s9;s10;s11;s12;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.482800 0.000000 4.069600 5.413200 0.000000 5.413200 4.069600 1.343600 0.000000 3.568047 6.269828 1.452064 2.423654 0.000000 3.568199 6.269692 1.451878 2.423639 2.510700 0.000000 6.269828 3.568047 2.423654 1.452064 3.762967 2.802800 0.000000 6.269692 3.568199 2.423639 1.451878 2.802800 3.762803 2.510700 0.000000 2.376655 7.594741 2.439021 3.649746 1.342377 2.875032 4.862594 4.144921 0.000000 2.376631 7.594677 2.438831 3.649723 2.874803 1.342474 4.145022 4.862391 2.574200 0.000000 7.594741 2.376655 3.649746 2.439021 4.862594 4.144921 1.342377 2.875032 6.060831 5.486900 0.000000 7.594677 2.376631 3.649723 2.438831 4.145022 4.862391 2.874803 1.342474 5.486900 6.060650 2.574200 0.000000 1.228400 8.254400 2.841200 4.184800 2.456463 2.456686 5.072286 5.072117 1.499585 1.499637 6.387521 6.387423 0.000000 8.254400 1.228400 4.184800 2.841200 5.072262 5.072142 2.456514 2.456635 6.387500 6.387443 1.499671 1.499551 7.026000 0.000000 2.831725 8.659398 3.837789 4.920986 2.497349 4.369455 6.235808 5.101892 1.496722 3.926795 7.359943 6.402196 2.559963 7.494699 0.000000 2.831449 8.659207 3.837373 4.920815 4.368998 2.497192 5.101867 6.235431 3.926539 1.496499 6.402058 7.359583 2.559762 7.494511 5.119600 0.000000 8.659369 2.831635 4.920934 3.837722 6.235747 5.101867 2.497297 4.369368 7.359891 6.402176 1.496637 3.926698 7.494699 2.559963 8.722567 7.061800 0.000000 8.659303 2.831407 4.920901 3.837448 5.101963 6.235510 4.369047 2.497277 6.402156 7.359668 3.926559 1.496552 7.494571 2.559663 7.061900 8.722148 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9.831045 0.000000 4.199575 5.631470 0.000000 5.631469 4.199575 1.431894 0.000000 3.650256 6.516642 1.457270 2.523529 0.000000 3.650256 6.516719 1.457273 2.523565 2.479135 0.000000 6.516717 3.650256 2.523560 1.457273 3.864391 2.964410 0.000000 6.516643 3.650256 2.523534 1.457270 2.964309 3.864397 2.479135 0.000000 2.415561 7.881673 2.495849 3.798328 1.380911 2.866931 5.019109 4.344942 0.000000 2.415562 7.881738 2.495850 3.798351 2.866932 1.380910 4.345043 5.019087 2.546203 0.000000 7.881736 2.415561 3.798348 2.495850 5.019082 4.345043 1.380910 2.866931 6.266015 5.725418 0.000000 7.881674 2.415561 3.798331 2.495848 4.344942 5.019114 2.866932 1.380911 5.725316 6.266019 2.546203 0.000000 1.282103 8.548943 2.917473 4.349367 2.482814 2.482813 5.263672 5.263605 1.488228 1.488229 6.619706 6.619652 0.000000 8.548943 1.282102 4.349368 2.917474 5.263603 5.263674 2.482813 2.482815 6.619651 6.619708 1.488227 1.488230 7.266841 0.000000 2.851184 8.943057 3.895126 5.063280 2.540390 4.374020 6.387257 5.302629 1.508328 3.911076 7.559102 6.642126 2.557120 7.723193 0.000000 2.851188 8.943173 3.895128 5.063316 4.374022 2.540390 5.302757 6.387254 3.911078 1.508329 6.642272 7.559136 2.557123 7.723291 5.114073 0.000000 8.943173 2.851182 5.063313 3.895129 6.387249 5.302759 2.540392 4.374020 7.559133 6.642274 1.508328 3.911075 7.723292 2.557117 8.920071 7.308591 0.000000 8.943055 2.851193 5.063283 3.895125 5.302627 6.387262 4.374022 2.540387 6.642123 7.559105 3.911080 1.508329 7.723191 2.557127 7.308377 8.920073 5.114074 0.000000 4.533281 6.262056 2.207594 2.755300 1.094235 3.475906 4.208250 2.612399 2.124073 3.961151 5.153592 3.921774 3.467565 5.081238 2.729114 5.468204 6.616302 4.617560 0.000000 4.533268 6.262220 2.207608 2.755376 3.475912 1.094234 2.612561 4.208317 3.961149 2.124058 3.921951 5.153699 3.467555 5.081389 5.468201 2.729092 4.617769 6.616396 4.390481 0.000000 6.262205 4.533273 2.755355 2.207599 4.208296 2.612546 1.094232 3.475906 5.153680 3.921937 2.124064 3.961147 5.081373 3.467557 6.616376 4.617756 2.729107 5.468201 4.783336 1.898553 0.000000 6.262073 4.533274 2.755321 2.207601 2.612416 4.208270 3.475912 1.094236 3.921789 5.153612 3.961151 2.124065 5.081254 3.467561 4.617576 6.616321 5.468203 2.729096 1.898358 4.783368 4.390480 0.000000 2.810522 9.636948 4.533066 5.738008 3.270358 4.857768 7.015681 6.026298 2.161262 4.233529 8.210261 7.359062 2.832322 8.416055 1.105847 5.276277 9.539839 8.024365 3.509192 5.929973 7.181515 5.359331 0.000000 3.941560 8.628644 4.129749 5.063216 2.673588 4.921270 6.479553 4.991314 2.173925 4.717901 7.521374 6.248027 3.501303 7.470570 1.103304 6.035873 8.957243 6.709430 2.397572 5.998356 6.881728 4.138265 1.799309 0.000000 2.811189 9.637020 4.533103 5.738022 3.270338 4.857944 7.015767 6.026245 2.161255 4.233752 8.210330 7.359012 2.832216 8.416017 1.105847 5.276643 9.539968 8.024284 3.509134 5.930219 7.181668 5.359234 1.761222 1.799314 0.000000 2.810553 9.637036 4.533059 5.738025 4.857768 3.270347 6.026402 7.015656 4.233540 2.161263 7.359183 8.210268 2.832339 8.416127 5.276293 1.105846 8.024556 9.539811 5.929979 3.509149 5.359489 7.181438 5.204518 6.250987 5.494808 0.000000 2.811168 9.637152 4.533118 5.738072 4.857952 3.270351 6.026392 7.015772 4.233749 2.161258 7.359177 8.210374 2.832208 8.416132 5.276632 1.105846 8.024523 9.539976 5.930229 3.509135 5.359433 7.181617 5.494768 6.251383 5.205246 1.761220 0.000000 3.941565 8.628801 4.129749 5.063261 4.921269 2.673586 4.991455 6.479574 4.717902 2.173926 6.248202 7.521442 3.501306 7.470703 6.035872 1.103305 6.709679 8.957288 5.998353 2.397545 4.138454 6.881700 6.250978 6.885800 6.251387 1.799309 1.799317 0.000000 9.637163 2.811036 5.738045 4.533093 7.015738 6.026392 3.270340 4.857900 8.210339 7.359172 2.161259 4.233701 8.416086 2.832251 9.539945 8.024543 1.105849 5.276561 7.181567 5.359476 3.509133 5.930161 10.241933 9.533009 10.089484 8.820933 8.643284 7.418865 0.000000 9.637024 2.810666 5.738043 4.533081 7.015677 6.026404 3.270359 4.857810 8.210294 7.359191 2.161258 4.233575 8.416171 2.832278 9.539835 8.024537 1.105845 5.276360 7.181444 5.359472 3.509181 5.930036 10.089265 9.532838 10.241951 8.643315 8.820896 7.418836 1.761221 0.000000 8.628810 3.941556 5.063263 4.129756 6.479576 4.991464 2.673592 4.921272 7.521446 6.248211 2.173925 4.717901 7.470711 3.501300 8.957292 6.709687 1.103301 6.035874 6.881687 4.138472 2.397570 5.998359 9.532895 9.128646 9.533084 7.418883 7.418832 5.993298 1.799311 1.799309 0.000000 8.628636 3.941568 5.063214 4.129742 4.991306 6.479552 4.921267 2.673582 6.248019 7.521371 4.717902 2.173925 7.470562 3.501308 6.709425 8.957240 6.035872 1.103303 4.138247 6.881741 5.998349 2.397547 7.418647 5.993005 7.418537 9.532817 9.533028 9.128637 6.251288 6.251073 6.885799 0.000000 9.636888 2.810717 5.738001 4.533069 6.026252 7.015685 4.857817 3.270344 7.359018 8.210259 4.233599 2.161259 8.416055 2.832312 8.024293 9.539835 5.276386 1.105845 5.359241 7.181542 5.930041 3.509145 8.643091 7.418549 8.820633 10.089229 10.241957 9.532891 5.494818 5.204699 6.251090 1.799309 0.000000 9.637077 2.811012 5.738035 4.533099 6.026286 7.015772 4.857902 3.270347 7.359050 8.210339 4.233693 2.161258 8.416016 2.832240 8.024356 9.539978 5.276539 1.105845 5.359293 7.181683 5.930158 3.509146 8.820766 7.418645 8.643071 10.241936 10.089530 9.533081 5.205064 5.494755 6.251279 1.799314 1.761217 0.000000 0.8515713 0.2072474 0.1673722 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= 205 205 205 205 205 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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= 9870 NPrTT= 50512 LenC2= 8691 LenP2D= 28229. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.95D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 203 203 204 204 204 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -768.326883787166 -768.403609428972 -0.076725641806 -768.253306124477 0.150303304495 -768.407829407607 -0.154523283130 -768.652631323379 -0.244801915772 -768.690912544284 -0.038281220905 -768.699117997241 -0.008205452956 -768.699895542493 -0.000777545252 -768.699964110303 -0.000068567810 -768.700064230349 -0.000100120046 -768.700064626847 -0.000000396498 -768.700106333927 -0.000041707080 -768.700106743335 -0.000000409408 -768.700106071933 0.000000671401 -768.700106876304 -0.000000804371 -768.700106981957 -0.000000105653 -768.700106982900 -0.000000000943 -768.700106982996 -0.000000000096 -768.700106983101 -0.000000000105 -768.700106983122 -0.000000000021 -768.700106983 20 7.661197010064e+02 -4.219106836634e+03 1.469625167309e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 939524096 MDV= 684473772 LenX= 684473772 LenY= 684428387 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.59252893e-05 -5.73990057e-05 -5.53061186e-04 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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.069260067 0.000000076 -0.000006313 0.069258660 -0.000011329 0.000004131 -0.048569104 -0.000092855 0.000014305 0.048571946 0.000091359 0.000019771 0.008693274 0.007838111 0.000006224 0.008542992 -0.007788729 -0.000013367 -0.008711835 -0.007814458 -0.000001150 -0.008542639 0.007783427 -0.000031506 -0.029668123 0.007805805 -0.000031627 -0.029520913 -0.007879856 -0.000038314 0.029648158 -0.007870632 -0.000013468 0.029543069 0.007834539 -0.000000268 0.057652138 0.000009821 0.000043470 -0.057656596 0.000073588 0.000007937 0.001712274 -0.001279153 0.000018320 0.001579685 0.001373193 0.000004485 -0.001720569 0.001358607 0.000081599 -0.001632708 -0.001397941 -0.000012530 0.011027612 -0.003561383 -0.000001917 0.011015686 0.003562426 0.000003047 -0.011003061 0.003536373 -0.000001082 -0.011016134 -0.003563104 0.000006708 -0.007278443 0.000060342 0.002806799 0.005376025 -0.003582692 0.000001047 -0.007280877 0.000069350 -0.002815837 -0.007261655 -0.000060227 0.002786233 -0.007259121 -0.000074320 -0.002783245 0.005397241 0.003596973 0.000007237 0.007308243 -0.000061839 -0.002849043 0.007254458 -0.000066766 0.002773190 -0.005345394 0.003540677 -0.000001147 -0.005373741 -0.003573143 0.000010966 0.007259055 0.000065108 0.002762204 0.007260462 0.000078650 -0.002756860 0.069260067 0.016105397 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -768.727585343452 -768.727510612114 0.000074731337 -768.727631039201 -0.000120427087 -768.727656865759 -0.000025826558 -768.727688765937 -0.000031900178 -768.727689345180 -0.000000579243 -768.727689415539 -0.000000070359 -768.727689428582 -0.000000013043 -768.727689435064 -0.000000006482 -768.727689435088 -0.000000000024 -768.727689435093 -0.000000000005 -768.727689435 11 7.648312546082e+02 -4.172415778366e+03 1.446992860786e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 939524096 MDV= 684473772 LenX= 684473772 LenY= 684428387 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V -18.754815 -18.754814 -9.985030 -9.985022 -9.957322 -9.957079 -9.938109 -9.938105 -9.938100 -9.938083 -9.930840 -9.930831 -9.930830 -9.930811 -9.899964 -9.899964 -9.899963 -9.899958 -0.942884 -0.942863 -0.812780 -0.783906 -0.735834 -0.731800 -0.724990 -0.671914 -0.645958 -0.633610 -0.628004 -0.611652 -0.569491 -0.546930 -0.523839 -0.520835 -0.472681 -0.469289 -0.431388 -0.421733 -0.415227 -0.402589 -0.397797 -0.397193 -0.385840 -0.376074 -0.374132 -0.373993 -0.372310 -0.367164 -0.365070 -0.351283 -0.350118 -0.338462 -0.333197 -0.332870 -0.330563 -0.328034 -0.324168 -0.312622 -0.285895 -0.246337 -0.239967 -0.210105 -0.207728 -0.204735 -0.159780 -0.073423 -0.058127 -0.038296 -0.010074 0.057275 0.060705 0.082338 0.090466 0.092783 0.096684 0.098915 0.108291 0.109281 0.132483 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1.463068 1.483210 1.680868 1.709493 22.263741 22.431898 22.519557 22.533564 22.552257 22.605822 22.609806 22.620673 22.628527 22.628618 22.630442 22.718927 22.744103 22.745215 22.774591 22.807132 41.549070 41.555437 29.117146 29.117225 15.953981 15.954790 15.955213 15.953440 15.953015 15.953436 15.953970 15.955892 15.951580 15.952626 15.952669 15.954700 15.955486 15.955527 15.955590 15.956074 2.590086 2.590035 1.522542 1.571242 1.523473 1.541398 1.639653 1.547847 1.416501 1.392348 1.546011 1.658190 1.680913 1.418132 1.459456 1.522934 1.223226 1.238074 1.375096 1.585247 1.726492 0.967433 0.997712 1.208914 1.362635 1.307600 0.946194 0.947051 1.162964 2.004467 1.414794 1.203625 0.983097 1.199528 1.816603 1.360270 1.397150 1.546297 1.671833 1.566294 1.380344 1.161615 1.208446 1.628334 2.350541 2.350630 1.761189 1.766529 1.363103 1.541541 1.839348 1.194580 1.833807 1.023526 1.209640 1.207148 1.011747 1.254217 1.939431 1.221489 1.240610 1.028082 1.508731 1.502341 1.181976 0.969680 1.055785 0.852923 0.851820 0.865647 0.954080 1.302524 1.702404 1.555440 1.927197 1.094829 1.490556 1.392032 1.030848 1.420703 1.339301 1.493853 0.832189 1.410670 1.909038 0.945764 1.057656 1.787884 1.271955 1.238155 1.574767 2.742858 1.422236 1.754729 2.340951 2.063482 1.489031 1.355354 2.409067 2.766719 2.305405 2.126087 1.611065 1.473349 1.364892 2.296173 2.875224 1.987880 1.621900 2.559572 1.491571 1.464933 1.783199 2.467396 2.330658 2.630044 1.502498 1.619874 2.560406 2.299761 1.543899 2.816978 1.566797 2.185920 3.159903 3.376384 1.997950 2.086081 2.037060 3.334005 2.176607 2.090164 2.131276 2.619830 2.583330 2.676042 2.305939 2.322121 2.445320 2.543751 2.904334 3.076715 3.050887 3.015587 2.870874 2.651388 2.977184 2.881793 2.100750 3.184418 2.499692 2.808980 2.899995 2.503495 2.519498 2.826096 2.535207 2.911190 2.975651 2.816732 2.874287 2.675350 2.697865 2.953545 2.626665 2.767039 3.317204 3.188611 2.661562 2.631228 2.850307 2.677854 2.756172 3.045667 5.199988 5.092530 57.415509 57.413047 57.416235 57.411519 57.410911 57.387366 57.387362 57.393825 57.400417 57.398101 57.389900 57.399481 57.409927 57.384844 57.407584 57.383868 105.843431 105.842643 7.648312546082D+02 PT1139.300S 2017-06-13T08:50:10.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.161069 -0.161068 0.330463 0.330477 -0.502438 -0.502578 -0.502465 -0.502522 0.334391 0.334495 0.334436 0.334436 -0.140055 -0.140042 -0.793565 -0.793679 -0.793585 -0.793600 0.234772 0.234810 0.234750 0.234811 0.249744 0.212718 0.249752 0.249743 0.249738 0.212752 0.249770 0.249732 0.212696 0.212718 0.249740 0.249722 0.00000 -9.95708 -9.93811 -9.93810 -9.93810 -9.93808 -9.93084 -9.93083 -9.93083 -9.93081 -9.89996 -9.89996 -9.89996 -9.89996 -0.94288 -0.94286 -0.81278 -0.78391 -0.73583 -0.73180 -0.72499 -0.67191 -0.64596 -0.63361 -0.62800 -0.61165 -0.56949 -0.54693 -0.52384 -0.52084 -0.47268 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159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.75481 -18.75481 -9.98503 -9.98502 -9.95732 -9.95708 -9.93811 -9.93810 -9.93810 -9.93808 -9.93084 -9.93083 -9.93083 -9.93081 -9.89996 -9.89996 -9.89996 -9.89996 -0.94288 -0.94286 -0.81278 -0.78391 -0.73583 -0.73180 -0.72499 -0.67191 -0.64596 -0.63361 -0.62800 -0.61165 -0.56949 -0.54693 -0.52384 -0.52084 -0.47268 -0.46929 -0.43139 -0.42173 -0.41523 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 34 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|34 H 1S|2S 1.13256 0.85912 0.97797 0.86546 1.04908 1.35648 0.94735 0.21949 0.42866 0.35904 1.13256 0.85912 0.97797 0.86546 1.04908 1.35648 0.94735 0.21949 0.42866 0.35904 1.17440 0.81377 0.75767 0.46771 0.92370 0.91885 0.73783 -0.12715 -0.21693 0.21853 1.17440 0.81377 0.75767 0.46771 0.92370 0.91885 0.73783 -0.12715 -0.21693 0.21853 1.17436 0.81386 0.74875 0.58091 0.93238 0.92317 0.76453 0.11817 0.21112 0.24325 1.17436 0.81386 0.74875 0.58091 0.93237 0.92317 0.76453 0.11817 0.21112 0.24325 1.17436 0.81386 0.74875 0.58091 0.93238 0.92317 0.76453 0.11817 0.21112 0.24325 1.17436 0.81386 0.74875 0.58091 0.93238 0.92317 0.76453 0.11816 0.21112 0.24325 1.17445 0.81379 0.75864 0.42463 0.92826 0.90124 0.72849 -0.17330 -0.12381 0.21138 1.17445 0.81379 0.75864 0.42463 0.92826 0.90124 0.72849 -0.17331 -0.12381 0.21138 1.17445 0.81379 0.75864 0.42463 0.92826 0.90124 0.72849 -0.17331 -0.12381 0.21138 1.17445 0.81379 0.75864 0.42464 0.92826 0.90124 0.72849 -0.17331 -0.12381 0.21138 1.17454 0.81370 0.78144 0.41734 0.85542 0.93169 0.71115 0.09687 0.15805 0.19030 1.17454 0.81370 0.78144 0.41734 0.85542 0.93169 0.71115 0.09687 0.15805 0.19030 1.17417 0.81431 0.72370 0.72832 0.92827 0.87596 0.93385 0.19891 0.17292 0.23826 1.17417 0.81431 0.72370 0.72832 0.92826 0.87597 0.93385 0.19891 0.17293 0.23826 1.17417 0.81431 0.72370 0.72832 0.92826 0.87597 0.93385 0.19891 0.17293 0.23826 1.17417 0.81431 0.72370 0.72832 0.92827 0.87596 0.93385 0.19891 0.17292 0.23826 0.51880 0.25270 0.51880 0.25270 0.51880 0.25269 0.51880 0.25270 0.50393 0.24617 0.51113 0.27717 0.50394 0.24619 0.50393 0.24617 0.50394 0.24619 0.51113 0.27717 0.50394 0.24618 0.50393 0.24617 0.51113 0.27717 0.51113 0.27717 0.50393 0.24617 0.50394 0.24618 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 34 O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.195209 -0.195208 0.331608 0.331608 -0.510486 -0.510498 -0.510501 -0.510485 0.356233 0.356247 0.356246 0.356234 -0.130492 -0.130494 -0.788683 -0.788682 -0.788683 -0.788683 0.228500 0.228508 0.228509 0.228500 0.249900 0.211702 0.249875 0.249900 0.249877 0.211701 0.249881 0.249895 0.211703 0.211702 0.249894 0.249883 0.00000 8.65176139e-07 5.86108484e-05 -4.88258671e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0001 -0.0012 0.0012 -144.3764 -88.4323 -108.0163 0.0000 0.0020 -0.0002 -30.7681 25.1761 5.5920 0.0000 0.0020 -0.0002 0.0002 0.0038 0.0444 0.0001 0.0071 -0.0245 0.0000 0.0011 0.0157 -0.0004 -7833.7524 -1707.1202 -138.8237 0.0086 0.0510 0.0042 0.0055 0.0011 0.0066 -1184.2431 -1031.1253 -331.4405 0.0011 -0.0008 0.0020 0 -768.7276894 2.736E-9 4.774E-4 -22.8753043,18.7177858,4.1575185,0.0000229,0.001478,-0.0001152 C01 [X(C16H16O2)] 0.0000009 0.0000586 -0.0004883 @ -0.001224652 0.000000080 -0.000076785 0.001225056 0.000000194 -0.000037505 -0.000667875 -0.000000054 -0.000001050 0.000667875 0.000001862 0.000001141 0.000821754 -0.000263306 -0.000002493 0.000826601 0.000263377 -0.000001376 -0.000826214 0.000261054 -0.000001776 -0.000822063 -0.000264744 0.000000115 -0.000706310 0.000028635 -0.000077117 -0.000708348 -0.000029569 -0.000077462 0.000707859 -0.000028844 -0.000038140 0.000707314 0.000029191 -0.000039518 0.002520852 0.000000228 0.000217720 -0.002521411 -0.000002195 0.000106337 0.000152938 -0.000067216 0.000002574 0.000154089 0.000067299 0.000002518 -0.000152369 0.000066317 -0.000000321 -0.000153763 -0.000065549 0.000001849 -0.000430758 0.000188515 0.000007273 -0.000425593 -0.000188182 0.000006825 0.000426037 -0.000186287 0.000003306 0.000429748 0.000189578 0.000002651 0.000134472 -0.000011001 -0.000090670 -0.000178957 0.000245430 -0.000000543 0.000134101 -0.000013428 0.000090903 0.000134283 0.000010890 -0.000090082 0.000134458 0.000013236 0.000090633 -0.000179604 -0.000245999 -0.000000651 -0.000135042 0.000012503 0.000091739 -0.000133759 0.000011725 -0.000089817 0.000177976 -0.000244312 -0.000000210 0.000179089 0.000245232 -0.000000419 -0.000133694 -0.000011793 -0.000089380 -0.000134089 -0.000012866 0.000089731 224.1699999999999 AuxInfo=1/0/N:15,16,17,18,5,6,7,8,9,10,11,12,3,4,13,14,1,2/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:34O1O1C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s5;s6;s7;s8;s1s9s10;s2s11s12;s9;s10;s11;s12;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000078621 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C16H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 224.1699999999999 0 1 AuxInfo=1/0/N:15,16,17,18,5,6,7,8,9,10,11,12,3,4,13,14,1,2/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:34O1O1C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s5;s6;s7;s8;s1s9s10;s2s11s12;s9;s10;s11;s12;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6222.inp" -scrdir="/scratch/" chk=000078621-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 000078621 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.002521 0.000477 0.007621 0.002539 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.863436e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1191.8639558534 212 496 212 64 64 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 34 34 34 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 0 224.1699999999999 AuxInfo=1/0/N:15,16,17,18,5,6,7,8,9,10,11,12,3,4,13,14,1,2/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:34O1O1C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s5;s6;s7;s8;s1s9s10;s2s11s12;s9;s10;s11;s12;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.831045 0.000000 4.199575 5.631470 0.000000 5.631469 4.199576 1.431894 0.000000 3.650255 6.516643 1.457270 2.523530 0.000000 3.650256 6.516719 1.457273 2.523564 2.479135 0.000000 6.516717 3.650256 2.523560 1.457273 3.864391 2.964410 0.000000 6.516643 3.650257 2.523534 1.457270 2.964310 3.864397 2.479135 0.000000 2.415560 7.881673 2.495848 3.798328 1.380911 2.866931 5.019109 4.344943 0.000000 2.415562 7.881738 2.495851 3.798352 2.866932 1.380911 4.345043 5.019087 2.546203 0.000000 7.881736 2.415562 3.798348 2.495851 5.019082 4.345043 1.380911 2.866931 6.266016 5.725418 0.000000 7.881674 2.415562 3.798331 2.495849 4.344943 5.019114 2.866932 1.380911 5.725316 6.266020 2.546204 0.000000 1.282103 8.548943 2.917473 4.349367 2.482813 2.482813 5.263672 5.263605 1.488227 1.488229 6.619706 6.619652 0.000000 8.548943 1.282102 4.349368 2.917474 5.263604 5.263675 2.482813 2.482815 6.619651 6.619709 1.488227 1.488230 7.266841 0.000000 2.851184 8.943058 3.895126 5.063281 2.540390 4.374020 6.387258 5.302630 1.508328 3.911076 7.559103 6.642127 2.557120 7.723194 0.000000 2.851188 8.943173 3.895129 5.063316 4.374021 2.540390 5.302757 6.387254 3.911077 1.508329 6.642272 7.559136 2.557123 7.723292 5.114073 0.000000 8.943173 2.851181 5.063313 3.895129 6.387250 5.302759 2.540391 4.374019 7.559132 6.642274 1.508327 3.911075 7.723291 2.557116 8.920071 7.308591 0.000000 8.943055 2.851193 5.063283 3.895125 5.302627 6.387261 4.374022 2.540387 6.642123 7.559105 3.911080 1.508328 7.723190 2.557127 7.308377 8.920073 5.114074 0.000000 4.533280 6.262057 2.207594 2.755301 1.094236 3.475907 4.208251 2.612400 2.124073 3.961152 5.153593 3.921774 3.467564 5.081238 2.729114 5.468205 6.616302 4.617559 0.000000 4.533268 6.262220 2.207608 2.755376 3.475913 1.094234 2.612561 4.208316 3.961149 2.124059 3.921951 5.153700 3.467556 5.081389 5.468202 2.729092 4.617769 6.616396 4.390482 0.000000 6.262204 4.533273 2.755356 2.207599 4.208297 2.612546 1.094232 3.475906 5.153679 3.921937 2.124064 3.961148 5.081373 3.467558 6.616377 4.617756 2.729107 5.468201 4.783337 1.898553 0.000000 6.262071 4.533275 2.755320 2.207601 2.612416 4.208270 3.475912 1.094236 3.921789 5.153612 3.961152 2.124065 5.081253 3.467562 4.617576 6.616321 5.468203 2.729096 1.898358 4.783367 4.390480 0.000000 2.810521 9.636949 4.533066 5.738008 3.270358 4.857768 7.015681 6.026298 2.161262 4.233529 8.210261 7.359062 2.832321 8.416055 1.105846 5.276277 9.539838 8.024365 3.509191 5.929974 7.181516 5.359331 0.000000 3.941560 8.628644 4.129748 5.063216 2.673588 4.921270 6.479554 4.991314 2.173926 4.717902 7.521375 6.248027 3.501303 7.470570 1.103304 6.035873 8.957243 6.709429 2.397571 5.998357 6.881728 4.138264 1.799310 0.000000 2.811189 9.637020 4.533103 5.738022 3.270338 4.857945 7.015768 6.026245 2.161255 4.233752 8.210331 7.359012 2.832216 8.416018 1.105847 5.276643 9.539968 8.024284 3.509134 5.930220 7.181668 5.359234 1.761222 1.799314 0.000000 2.810554 9.637036 4.533059 5.738025 4.857768 3.270347 6.026402 7.015655 4.233539 2.161262 7.359183 8.210268 2.832339 8.416127 5.276293 1.105846 8.024556 9.539811 5.929979 3.509149 5.359489 7.181438 5.204518 6.250987 5.494808 0.000000 2.811169 9.637152 4.533118 5.738072 4.857952 3.270351 6.026392 7.015772 4.233749 2.161258 7.359177 8.210375 2.832209 8.416132 5.276632 1.105847 8.024523 9.539976 5.930229 3.509135 5.359433 7.181616 5.494768 6.251384 5.205246 1.761220 0.000000 3.941566 8.628801 4.129749 5.063260 4.921269 2.673586 4.991455 6.479574 4.717902 2.173925 6.248202 7.521442 3.501306 7.470703 6.035873 1.103305 6.709679 8.957288 5.998354 2.397545 4.138454 6.881700 6.250979 6.885800 6.251387 1.799309 1.799317 0.000000 9.637163 2.811036 5.738046 4.533094 7.015738 6.026392 3.270340 4.857900 8.210339 7.359172 2.161259 4.233701 8.416086 2.832251 9.539945 8.024543 1.105849 5.276561 7.181568 5.359476 3.509133 5.930161 10.241934 9.533009 10.089485 8.820932 8.643284 7.418864 0.000000 9.637024 2.810665 5.738043 4.533081 7.015677 6.026404 3.270359 4.857810 8.210294 7.359191 2.161257 4.233575 8.416171 2.832277 9.539835 8.024537 1.105844 5.276359 7.181444 5.359472 3.509181 5.930035 10.089265 9.532838 10.241951 8.643315 8.820896 7.418836 1.761221 0.000000 8.628810 3.941556 5.063264 4.129756 6.479577 4.991464 2.673592 4.921272 7.521446 6.248212 2.173925 4.717902 7.470711 3.501300 8.957293 6.709687 1.103301 6.035874 6.881688 4.138472 2.397570 5.998359 9.532895 9.128646 9.533084 7.418883 7.418832 5.993298 1.799311 1.799308 0.000000 8.628636 3.941568 5.063214 4.129742 4.991307 6.479552 4.921267 2.673582 6.248020 7.521372 4.717902 2.173925 7.470562 3.501308 6.709426 8.957240 6.035871 1.103303 4.138247 6.881742 5.998349 2.397548 7.418648 5.993005 7.418538 9.532817 9.533028 9.128637 6.251289 6.251072 6.885799 0.000000 9.636888 2.810717 5.738001 4.533069 6.026253 7.015685 4.857816 3.270344 7.359019 8.210259 4.233599 2.161259 8.416055 2.832311 8.024294 9.539835 5.276385 1.105845 5.359241 7.181541 5.930040 3.509146 8.643091 7.418549 8.820633 10.089229 10.241957 9.532891 5.494818 5.204698 6.251090 1.799309 0.000000 9.637077 2.811012 5.738035 4.533099 6.026287 7.015772 4.857902 3.270348 7.359051 8.210339 4.233693 2.161258 8.416015 2.832240 8.024357 9.539978 5.276539 1.105845 5.359294 7.181683 5.930158 3.509147 8.820766 7.418645 8.643071 10.241936 10.089530 9.533081 5.205064 5.494755 6.251279 1.799315 1.761217 0.000000 C16H16O2 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 0 224.1699999999999 AuxInfo=1/0/N:15,16,17,18,5,6,7,8,9,10,11,12,3,4,13,14,1,2/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:34O1O1C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s5;s6;s7;s8;s1s9s10;s2s11s12;s9;s10;s11;s12;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8515713 0.2072474 0.1673722 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= 9870 NPrTT= 50512 LenC2= 8691 LenP2D= 28229. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.95D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 203 203 204 204 204 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -768.373120453206 -768.429224006947 -0.056103553740 -768.269854291451 0.159369715496 -768.411796431783 -0.141942140332 -768.683337761336 -0.271541329553 -768.715245341133 -0.031907579797 -768.726553234550 -0.011307893417 -768.727289514433 -0.000736279883 -768.727451153621 -0.000161639188 -768.727697650396 -0.000246496775 -768.727698989383 -0.000001338987 -768.727688865716 0.000010123667 -768.727689354978 -0.000000489262 -768.727688270023 0.000001084954 -768.727689375838 -0.000001105815 -768.727689424527 -0.000000048688 -768.727689432824 -0.000000008298 -768.727689433181 -0.000000000357 -768.727689433528 -0.000000000347 -768.727689433527 0.000000000001 -768.727689434 20 7.648312517772e+02 -4.172415740153e+03 1.446992843089e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882369. IVT= 156346 IEndB= 156346 NGot= 939524096 MDV= 684473420 LenX= 684473420 LenY= 684428035 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= 22578 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259736091. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 9.47D-15 1.00D-09 XBig12= 1.10D+04 1.03D+02. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 9.47D-15 1.00D-09 XBig12= 3.80D+03 1.25D+01. 102 vectors produced by pass 2 Test12= 9.47D-15 1.00D-09 XBig12= 8.14D+00 5.73D-01. 102 vectors produced by pass 3 Test12= 9.47D-15 1.00D-09 XBig12= 9.58D-03 1.40D-02. 76 vectors produced by pass 4 Test12= 9.47D-15 1.00D-09 XBig12= 1.13D-06 1.40D-04. 14 vectors produced by pass 5 Test12= 9.47D-15 1.00D-09 XBig12= 3.81D-10 4.91D-06. 1 vectors produced by pass 6 Test12= 9.47D-15 1.00D-09 XBig12= 6.46D-14 2.92D-08. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 499 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 255.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 489.691 0.000 187.257 0.000 0.001 88.043 2464.305 0.000 306.180 0.017 0.001 139.996 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2313.700S 2017-06-13T09:00:10.000+02:00 -18.75481 -18.75481 -9.98503 -9.98502 -9.95732 -9.95708 -9.93811 -9.93810 -9.93810 -9.93808 -9.93084 -9.93083 -9.93083 -9.93081 -9.89996 -9.89996 -9.89996 -9.89996 -0.94288 -0.94286 -0.81278 -0.78391 -0.73583 -0.73180 -0.72499 -0.67191 -0.64596 -0.63361 -0.62800 -0.61165 -0.56949 -0.54693 -0.52384 -0.52084 -0.47268 -0.46929 -0.43139 -0.42173 -0.41523 -0.40259 -0.39780 -0.39719 -0.38584 -0.37607 -0.37413 -0.37399 -0.37231 -0.36716 -0.36507 -0.35128 -0.35012 -0.33846 -0.33320 -0.33287 -0.33056 -0.32803 -0.32417 -0.31262 -0.28589 -0.24634 -0.23997 -0.21010 -0.20773 -0.20473 -0.15978 -0.07342 -0.05813 -0.03830 -0.01007 0.05728 0.06071 0.08234 0.09047 0.09278 0.09668 0.09891 0.10829 0.10928 0.13248 0.13599 0.14409 0.14941 0.15759 0.16093 0.16162 0.16280 0.16679 0.16719 0.17405 0.17830 0.18232 0.19757 0.20008 0.21522 0.22521 0.23437 0.23443 0.24092 0.24401 0.24632 0.24696 0.25147 0.25282 0.26102 0.26932 0.27251 0.27494 0.28600 0.28699 0.28912 0.30067 0.30818 0.31845 0.33379 0.33416 0.33574 0.34245 0.35468 0.35993 0.36872 0.38508 0.38922 0.41337 0.41369 0.41409 0.41503 0.41999 0.42179 0.43048 0.44260 0.45001 0.46612 0.46905 0.47957 0.48711 0.49012 0.49706 0.52213 0.53143 0.53772 0.54781 0.55324 0.57460 0.57538 0.60749 0.62440 0.63817 0.65048 0.67616 0.68166 0.72714 0.77461 0.78417 0.80267 0.81115 0.82024 0.82046 0.82471 0.87794 0.88248 0.88384 0.89413 0.91844 0.92866 0.95017 0.96837 0.97920 1.01780 1.04569 1.05032 1.05321 1.05554 1.06903 1.07159 1.07894 1.08183 1.09740 1.09837 1.12172 1.17018 1.17328 1.19927 1.23409 1.25374 1.25493 1.25500 1.26181 1.30645 1.32613 1.32853 1.46307 1.48321 1.68087 1.70949 22.26374 22.43190 22.51956 22.53356 22.55226 22.60582 22.60981 22.62067 22.62853 22.62862 22.63044 22.71893 22.74410 22.74521 22.77459 22.80713 41.54907 41.55544 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 34 O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.195209 -0.195208 0.331608 0.331609 -0.510486 -0.510499 -0.510500 -0.510485 0.356233 0.356247 0.356247 0.356234 -0.130492 -0.130494 -0.788682 -0.788682 -0.788684 -0.788683 0.228500 0.228508 0.228509 0.228499 0.249900 0.211702 0.249875 0.249900 0.249877 0.211701 0.249881 0.249895 0.211703 0.211702 0.249893 0.249883 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 17 18 O O C C C C C C C C C C C C C C C C -0.195209 -0.195208 0.331608 0.331609 -0.281986 -0.281991 -0.281991 -0.281986 0.356233 0.356247 0.356247 0.356234 -0.130492 -0.130494 -0.077205 -0.077205 -0.077205 -0.077205 0.00000 -3.25841581e-06 -5.88897457e-05 -4.88625556e-04 4.89690974e+02 -2.47503051e-05 1.87257147e+02 3.50358073e-04 8.32134977e-04 8.80427818e+01 -1.3601 0.0004 0.0008 0.0009 3.8330 11.7695 22.0916 45.9821 78.7986 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 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|A|A|A 22.0916 45.9821 78.7902 98.9690 106.1149 107.1278 108.5437 109.9779 123.7085 184.3747 219.0882 227.4427 248.5055 259.6009 270.2208 298.8586 299.4377 319.2020 333.6621 335.7535 456.7419 466.4514 467.3863 481.6392 504.0134 505.0728 559.0900 585.4942 600.3661 658.2317 659.3955 758.1538 790.8377 798.6685 819.0492 854.8773 871.6139 900.9234 904.1271 920.2617 939.9846 947.9883 954.9120 1024.4449 1035.0652 1035.3687 1038.7426 1040.8975 1050.2765 1052.7518 1059.1798 1195.2865 1228.1058 1232.6003 1261.4442 1289.8258 1347.1268 1350.9610 1358.0965 1398.0372 1398.1662 1398.8504 1399.6830 1421.4732 1423.5248 1442.9451 1443.2037 1444.2339 1444.6423 1451.7720 1457.1685 1460.5086 1462.3047 1469.8599 1505.8784 1537.8785 1567.2791 1580.2661 1622.6353 1650.1415 2983.3006 2983.3358 2983.4032 2983.5439 3060.8998 3060.9142 3060.9914 3061.0678 3094.0100 3094.1272 3094.2069 3094.4787 3139.4339 3141.6980 3152.8690 3157.7382 3.4319 7.5660 6.2435 1.6995 1.0382 1.0255 1.0424 4.1837 1.5451 3.4178 2.9072 3.4056 2.6898 3.3441 2.6190 4.5505 4.3693 4.6506 3.8535 6.5533 2.9231 3.1029 6.2929 4.5155 4.9604 6.0894 3.4279 4.6827 3.3580 5.8034 2.8422 4.2895 4.5993 3.6754 5.3313 1.4245 1.2956 1.9216 1.4078 3.9441 3.7172 3.4049 2.0496 1.8099 1.7145 1.7587 1.5166 1.5122 1.6519 1.6297 1.6381 2.4788 1.6888 4.8641 3.5028 2.4260 2.0958 1.7491 3.2109 1.2275 1.2775 1.2594 1.2761 2.1604 5.8151 1.0454 1.0456 1.0458 1.0458 1.3240 1.1386 1.1616 1.1513 3.1024 6.1303 4.7761 5.3572 5.8947 5.6299 6.6686 1.0365 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