Gaussian 09 GINC-KIMIK2074 CBGUSER 000264481 EM64L-G09RevD.01 26-Feb-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 348.33189999999973 0 1 AuxInfo=1/0/N:27,21,17,18,20,13,16,10,12,9,11,15,22,23,24,25,3,7,19,4,5,26,6,8,14,2,1/E:(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.1/rA:47SO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s6;s5;s4;s5;s6;s7;s9s12;s2s8;s8;s7;s10;s11;s14;s15s17;s16s18;s19;s19;s22;s23;s1s24s25;s1;s3;s3;s9;s10;s11;s12;s13;s15;s16;s17;s18;s20;s21;s22;s23;s24;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5523.inp" -scrdir="/scratch/" chk=000264481.chk nprocshared=4 mem=3GB #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 000264481 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 32 16 12 12 12 12 12 12 12 12 12 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 1 1 1 1 31.9720718 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 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 1.0078250 1.0078250 1.0078250 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 1 1 1 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 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 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 3 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 17 18 18 19 19 20 21 22 22 23 23 24 24 25 25 27 27 27 26 27 14 4 5 28 29 6 9 8 10 7 11 12 16 14 15 13 30 17 31 18 32 13 33 34 19 20 35 21 36 20 37 21 38 22 23 39 40 24 41 25 42 26 43 26 44 45 46 47 1.7545 1.802 1.2153 1.5093 1.5062 1.1132 1.113 1.4385 1.3777 1.4043 1.4074 1.4206 1.4319 1.4305 1.4327 1.4979 1.4048 1.4218 1.0975 1.3933 1.0907 1.3718 1.0913 1.3722 1.0881 1.0895 1.4923 1.3934 1.091 1.3715 1.089 1.4015 1.0899 1.4254 1.0882 1.4012 1.4075 1.0881 1.0884 1.3982 1.0924 1.3932 1.0948 1.3961 1.0878 1.4028 1.091 1.0961 1.096 1.1005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 26 4 4 4 5 5 28 3 3 6 3 3 8 4 4 7 6 6 12 5 5 14 4 4 13 5 5 17 6 6 18 7 7 13 9 9 12 2 2 8 8 8 20 7 7 21 10 10 20 11 11 21 14 14 22 15 15 17 16 16 18 19 19 24 19 19 25 22 22 26 23 23 26 1 1 24 1 1 1 45 45 46 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 27 5 28 29 28 29 29 6 9 9 8 10 10 7 11 11 12 16 16 14 15 15 13 30 30 17 31 31 18 32 32 13 33 33 12 34 34 8 19 19 20 35 35 21 36 36 20 37 37 21 38 38 22 23 23 17 39 39 18 40 40 24 41 41 25 42 42 26 43 43 26 44 44 24 25 25 45 46 47 46 47 47 106.3974 110.586 111.2357 108.881 109.7025 111.8087 104.4867 120.8771 119.0319 120.0908 122.0506 118.9234 119.025 118.7467 122.7623 118.4909 119.7218 119.3866 120.8915 121.6154 120.154 118.1935 120.7615 120.2879 118.9501 120.5689 119.3959 120.021 121.0267 118.4058 120.5663 120.2375 118.7717 120.9908 120.4409 118.5489 121.0101 121.5961 121.213 117.1884 120.3472 119.6261 120.0254 120.6284 118.49 120.8816 120.2083 119.9494 119.8417 120.3058 120.9526 118.7414 122.0546 118.3183 119.6179 119.696 120.2201 120.0828 120.1602 121.0283 118.8114 120.3412 120.1461 119.5123 120.4151 119.0823 120.5023 119.3462 119.2338 121.42 119.2072 119.8526 120.9398 124.1147 114.8162 121.069 112.3869 112.4061 107.0699 109.159 107.7895 107.805 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 27 27 26 26 26 5 5 28 28 29 29 4 4 28 28 29 29 3 3 9 9 3 3 6 6 3 3 10 10 3 3 8 8 4 4 11 11 4 4 7 7 6 6 16 16 6 6 12 12 5 5 15 15 5 5 14 14 4 4 30 30 5 5 31 31 6 6 32 32 7 7 33 33 2 2 8 8 8 8 35 35 7 7 36 36 10 10 37 37 11 11 38 38 14 14 23 23 14 14 22 22 19 19 41 41 19 19 42 42 22 22 43 43 23 23 44 44 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 27 27 27 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 9 9 9 9 8 8 8 8 10 10 10 10 7 7 7 7 11 11 11 11 12 12 12 12 16 16 16 16 14 14 14 14 15 15 15 15 13 13 13 13 17 17 17 17 18 18 18 18 13 13 13 13 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 24 25 45 46 47 6 9 6 9 6 9 8 10 8 10 8 10 7 11 7 11 13 30 13 30 14 15 14 15 17 31 17 31 12 16 12 16 18 32 18 32 13 33 13 33 21 36 21 36 2 19 2 19 20 35 20 35 12 34 12 34 20 37 20 37 21 38 21 38 9 34 9 34 22 23 22 23 17 39 17 39 18 40 18 40 15 39 15 39 16 40 16 40 24 41 24 41 25 42 25 42 26 43 26 43 26 44 26 44 1 25 1 25 1 24 1 24 0.4652 -179.5179 61.6391 -61.9856 179.8119 -105.9427 73.8842 16.2197 -163.9534 130.8361 -49.337 -110.3607 70.0028 126.5824 -53.0541 11.1474 -168.4891 179.5307 -0.5761 -0.2944 179.5988 -179.7284 -0.0041 0.0999 179.8242 2.4897 -179.7687 -177.8741 -0.1326 179.9228 -1.4506 0.2752 178.9017 0.2745 -179.7135 -179.6232 0.3888 179.7247 -0.6751 -0.3819 179.2183 -0.0614 179.9338 179.9264 -0.0784 -0.1202 179.9046 179.892 -0.0832 60.7209 -119.844 -117.0634 62.3717 -0.0106 -179.5968 177.8073 -1.779 0.1203 -179.9617 -179.6077 0.3104 -0.2742 179.4466 -178.8922 0.8287 0.0985 179.962 -179.493 0.3704 -0.1388 179.9452 179.8662 -0.0498 -162.9824 15.912 17.5802 -163.5254 0.0148 -179.601 179.5993 -0.0165 -0.1692 179.9627 179.8054 -0.0627 0.1272 179.7435 -179.594 0.0223 0.1822 -179.9468 -179.6842 0.1868 179.3006 -0.4779 0.4201 -179.3584 -179.6067 0.1828 -0.6845 179.105 0.0728 -179.9013 179.8527 -0.1214 0.4483 -179.7609 -179.3382 0.4526 179.7049 -0.313 -0.3216 179.6605 -179.9637 0.0526 0.2479 -179.7358 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 259 282 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 47 47 47 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= 21321 NPrTT= 108506 LenC2= 17109 LenP2D= 52750. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 3.67D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00353 0.00406 0.00700 0.00843 0.01006 0.01378 0.01429 0.01556 0.01652 0.01702 0.01711 0.01774 0.01862 0.01900 0.01924 0.01936 0.01973 0.01996 0.02023 0.02046 0.02062 0.02070 0.02079 0.02092 0.02099 0.02102 0.02107 0.02108 0.02112 0.02122 0.02125 0.02133 0.02136 0.02145 0.02180 0.02253 0.02270 0.02283 0.02781 0.04234 0.05760 0.06400 0.09702 0.10128 0.10422 0.12563 0.13412 0.15708 0.15947 0.15993 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16003 0.16007 0.16022 0.16042 0.16066 0.16119 0.20864 0.21171 0.21967 0.22004 0.22028 0.22105 0.22568 0.22574 0.23029 0.23431 0.23623 0.24318 0.24387 0.24579 0.24814 0.24950 0.24997 0.25166 0.25715 0.27059 0.28447 0.30192 0.31626 0.31754 0.32313 0.32498 0.32670 0.33667 0.33866 0.34111 0.34141 0.34264 0.34409 0.34670 0.34688 0.34757 0.34766 0.34836 0.34886 0.34946 0.35005 0.35023 0.35035 0.35078 0.35213 0.36068 0.36542 0.37533 0.38756 0.39787 0.40195 0.41257 0.41367 0.41558 0.42026 0.42399 0.43657 0.43935 0.45073 0.45397 0.45697 0.45841 0.46053 0.46513 0.47711 0.48006 0.48687 0.49768 0.50360 0.52921 0.86502 RFO step: Lambda=-8.71059581D-08. 1 2 0.00114507 0.00000087 0.00000052 0.00000010 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 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 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 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 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 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 3.44762 3.54643 2.41123 2.89613 2.89794 2.08751 2.07930 2.73467 2.65122 2.70315 2.68206 2.74913 2.71864 2.70729 2.71202 2.84983 2.69182 2.69659 2.07104 2.66516 2.07056 2.63983 2.06963 2.63689 2.07250 2.07052 2.82873 2.66123 2.07026 2.63653 2.07296 2.67190 2.07085 2.70279 2.07085 2.68433 2.69216 2.06987 2.07034 2.66404 2.06893 2.64914 2.06903 2.67714 2.06739 2.69113 2.07067 2.08053 2.08055 2.08003 1.79497 1.97318 1.92873 1.88959 1.89119 1.91484 1.86322 2.13863 2.06086 2.08367 2.14667 2.07286 2.06300 2.07421 2.15554 2.05344 2.08920 2.08550 2.10849 2.13564 2.08834 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0.00026 -0.00004 0.00023 -0.00008 0.00024 -0.00007 -0.00022 -0.00036 -0.00010 -0.00025 0.00019 -0.00008 0.00008 -0.00019 -0.00044 -0.00054 -0.00013 -0.00024 0.00038 0.00024 0.00009 -0.00004 0.00005 0.00001 0.00019 0.00015 0.00003 -0.00007 -0.00011 -0.00022 0.00003 0.00004 0.00007 0.00007 -0.00007 -0.00004 -0.00011 -0.00008 -0.00069 -0.00083 -0.00059 -0.00073 0.00026 0.00013 0.00016 0.00003 0.00000 -0.00009 0.00028 0.00019 0.00004 -0.00004 0.00017 0.00009 -0.00001 -0.00003 0.00010 0.00007 -0.00006 0.00003 -0.00006 0.00003 0.00083 0.00065 0.00097 0.00079 -0.00012 -0.00011 0.00001 0.00002 -0.00005 0.00000 -0.00008 -0.00003 -0.00002 -0.00004 0.00006 0.00005 0.00009 0.00004 0.00011 0.00007 -0.00014 -0.00015 0.00004 0.00004 0.00012 0.00011 -0.00005 -0.00006 0.00001 0.00010 0.00002 0.00011 0.00001 0.00005 0.00001 0.00006 -0.00006 -0.00006 -0.00015 -0.00015 0.00005 0.00005 0.00001 0.00001 3.44763 3.54626 2.41118 2.89614 2.89795 2.08752 2.07933 2.73464 2.65122 2.70311 2.68204 2.74912 2.71862 2.70730 2.71202 2.84976 2.69183 2.69659 2.07105 2.66517 2.07055 2.63982 2.06964 2.63687 2.07249 2.07051 2.82884 2.66124 2.07024 2.63652 2.07295 2.67188 2.07084 2.70279 2.07084 2.68433 2.69212 2.06986 2.07033 2.66403 2.06892 2.64916 2.06903 2.67714 2.06740 2.69109 2.07067 2.08054 2.08055 2.08002 1.79499 1.97322 1.92872 1.88962 1.89122 1.91471 1.86326 2.13857 2.06093 2.08365 2.14650 2.07302 2.06301 2.07422 2.15551 2.05345 2.08920 2.08550 2.10848 2.13561 2.08834 2.05577 2.12030 2.06539 2.09750 2.12499 2.07359 2.08448 2.12136 2.08890 2.07289 2.10006 2.07511 2.10801 2.09892 2.08384 2.10042 2.10298 2.09123 2.08868 2.11522 2.07885 2.08859 2.11497 2.06752 2.10070 2.09239 2.09285 2.09794 2.10232 2.09340 2.08747 2.14601 2.06934 2.06650 2.08227 2.09689 2.10400 2.08877 2.10265 2.09177 2.11204 2.09075 2.08013 2.11145 2.06362 2.10811 2.09445 2.07783 2.11088 2.09667 2.09487 2.09164 2.16845 2.02961 2.08512 1.93270 1.93314 1.83613 1.93726 1.91107 1.91077 0.00409 -3.13324 1.07921 -1.07785 -3.14085 -1.76392 1.36931 0.35922 -2.79074 2.39412 -0.75584 -2.07107 1.11007 2.06800 -1.03404 0.03991 -3.06213 3.13251 -0.01276 -0.00061 3.13731 -3.13014 0.00894 0.00336 -3.14075 0.13020 -3.10275 -3.05073 -0.00049 3.11625 -0.04225 0.01230 3.13699 -0.00320 3.13731 -3.14134 -0.00083 -3.13526 -0.00177 0.00270 3.13619 0.00438 -3.13981 -3.13611 0.00288 -0.00048 -3.14030 3.14002 0.00021 0.77334 -2.39426 -2.27851 0.83707 -0.01341 -3.12011 3.04097 -0.06574 -0.00224 3.14142 -3.14128 0.00238 -0.01035 3.12832 -3.13494 0.00374 -0.00326 3.13688 -3.13682 0.00332 -0.00170 3.13780 -3.14065 -0.00115 -2.80656 0.27871 0.36087 -2.83705 0.01551 -3.11892 3.12202 -0.01241 0.00000 -3.14010 3.13978 -0.00032 -0.00368 3.13071 3.14083 -0.00795 0.00186 -3.14122 -3.13828 0.00182 3.09133 -0.02544 0.00597 -3.11079 -3.10417 0.03214 -0.01630 3.12001 0.00759 -3.12764 3.12451 -0.01073 0.01297 -3.13176 -3.12320 0.01525 3.13491 -0.01107 -0.01317 3.12404 3.13844 0.00089 -0.00002 -3.13756 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000013 0.007160 0.001145 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.583712e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 3 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 17 18 18 19 19 20 21 22 22 23 23 24 24 25 25 27 27 27 26 27 14 4 5 28 29 6 9 8 10 7 11 12 16 14 15 13 30 17 31 18 32 13 33 34 19 20 35 21 36 20 37 21 38 22 23 39 40 24 41 25 42 26 43 26 44 45 46 47 1.8244 1.8767 1.276 1.5326 1.5335 1.1047 1.1003 1.4471 1.403 1.4304 1.4193 1.4548 1.4386 1.4326 1.4351 1.5081 1.4244 1.427 1.0959 1.4103 1.0957 1.3969 1.0952 1.3954 1.0967 1.0957 1.4969 1.4083 1.0955 1.3952 1.097 1.4139 1.0958 1.4303 1.0958 1.4205 1.4246 1.0953 1.0956 1.4097 1.0948 1.4019 1.0949 1.4167 1.094 1.4241 1.0958 1.101 1.101 1.1007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 26 4 4 4 5 5 28 3 3 6 3 3 8 4 4 7 6 6 12 5 5 14 4 4 13 5 5 17 6 6 18 7 7 13 9 9 12 2 2 8 8 8 20 7 7 21 10 10 20 11 11 21 14 14 22 15 15 17 16 16 18 19 19 24 19 19 25 22 22 26 23 23 26 1 1 24 1 1 1 45 45 46 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 27 5 28 29 28 29 29 6 9 9 8 10 10 7 11 11 12 16 16 14 15 15 13 30 30 17 31 31 18 32 32 13 33 33 12 34 34 8 19 19 20 35 35 21 36 36 20 37 37 21 38 38 22 23 23 17 39 39 18 40 40 24 41 41 25 42 42 26 43 43 26 44 44 24 25 25 45 46 47 46 47 47 102.8444 113.0549 110.508 108.2653 108.3573 109.7121 106.7548 122.5344 118.0784 119.3855 122.9949 118.7659 118.2012 118.8434 123.5031 117.6532 119.7021 119.4905 120.8074 122.3634 119.6532 117.7854 121.4832 118.338 120.1786 121.7533 118.8055 119.4343 121.5457 119.6849 118.7679 120.3253 118.8952 120.7793 120.2599 119.3953 120.3447 120.4894 119.8218 119.6722 121.1936 119.1088 119.6674 121.1791 118.46 120.3608 119.8851 119.9124 120.2023 120.4535 119.9431 119.6034 122.955 118.5667 118.4026 119.3051 120.1432 120.5505 119.6777 120.4724 119.8498 121.0108 119.7903 119.1838 120.9763 118.2342 120.7888 120.0027 119.0507 120.9456 120.1306 120.0265 119.8426 124.2436 116.2868 119.4692 110.7317 110.7557 105.199 111.0017 109.4973 109.4859 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 27 27 26 26 26 5 5 28 28 29 29 4 4 28 28 29 29 3 3 9 9 3 3 6 6 3 3 10 10 3 3 8 8 4 4 11 11 4 4 7 7 6 6 16 16 6 6 12 12 5 5 15 15 5 5 14 14 4 4 30 30 5 5 31 31 6 6 32 32 7 7 33 33 2 2 8 8 8 8 35 35 7 7 36 36 10 10 37 37 11 11 38 38 14 14 23 23 14 14 22 22 19 19 41 41 19 19 42 42 22 22 43 43 23 23 44 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 26 26 27 27 27 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 9 9 9 9 8 8 8 8 10 10 10 10 7 7 7 7 11 11 11 11 12 12 12 12 16 16 16 16 14 14 14 14 15 15 15 15 13 13 13 13 17 17 17 17 18 18 18 18 13 13 13 13 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 24 25 45 46 47 6 9 6 9 6 9 8 10 8 10 8 10 7 11 7 11 13 30 13 30 14 15 14 15 17 31 17 31 12 16 12 16 18 32 18 32 13 33 13 33 21 36 21 36 2 19 2 19 20 35 20 35 12 34 12 34 20 37 20 37 21 38 21 38 9 34 9 34 22 23 22 23 17 39 17 39 18 40 18 40 15 39 15 39 16 40 16 40 24 41 24 41 25 42 25 42 26 43 26 43 26 44 26 44 1 25 1 25 1 24 1 0.2818 -179.474 61.961 -61.6293 -179.8335 -101.0594 78.4676 20.5843 -159.8888 137.1718 -43.3012 -118.6785 63.6049 118.4749 -59.2417 2.2733 -175.4433 179.4919 -0.7101 -0.0291 179.7689 -179.3545 0.5172 0.1879 -179.9405 7.4851 -177.7435 -174.7861 -0.0147 178.5265 -2.4345 0.6995 179.7386 -0.1862 179.754 -179.9961 -0.0559 -179.6392 -0.0972 0.1611 179.7031 0.2492 -179.8998 -179.6902 0.1608 -0.0231 -179.9232 179.9164 0.0163 44.3486 -137.1334 -130.5156 48.0024 -0.783 -178.7766 174.2256 -3.7681 -0.1287 179.995 -179.998 0.1257 -0.5952 179.2423 -179.6284 0.2092 -0.1864 179.7319 -179.7325 0.1858 -0.0942 179.7809 -179.9423 -0.0672 -160.8514 15.9319 20.6207 -162.5961 0.8956 -178.6946 178.8783 -0.712 0.0024 -179.9143 179.9006 -0.0161 -0.2098 179.3788 179.9531 -0.4583 0.1018 -179.981 -179.8168 0.1004 177.1281 -1.4492 0.3399 -178.2374 -177.8624 1.8351 -0.9308 178.7667 0.4342 -179.2066 179.0199 -0.6209 0.7428 -179.4398 -178.947 0.8704 179.6204 -0.6311 -0.7457 179.0028 179.8164 0.0483 -0.0013 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 348.33189999999973 AuxInfo=1/0/N:27,21,17,18,20,13,16,10,12,9,11,15,22,23,24,25,3,7,19,4,5,26,6,8,14,2,1/E:(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.1/rA:47SO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s6;s5;s4;s5;s6;s7;s9s12;s2s8;s8;s7;s10;s11;s14;s15s17;s16s18;s19;s19;s22;s23;s1s24s25;s1;s3;s3;s9;s10;s11;s12;s13;s15;s16;s17;s18;s20;s21;s22;s23;s24;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.696454 0.000000 8.227993 3.151483 0.000000 9.520246 3.650903 1.509288 0.000000 7.909696 3.087490 1.506209 2.478963 0.000000 10.766574 5.089251 2.564274 1.438467 3.490137 0.000000 11.965630 5.907006 3.852818 2.460247 4.678121 1.420586 0.000000 6.901614 2.372454 2.546678 3.510461 1.404286 4.726743 5.810043 0.000000 9.648462 3.194216 2.488821 1.377705 3.134768 2.440179 2.812938 3.731186 0.000000 8.899691 4.405948 2.509973 3.115862 1.407412 3.646884 4.757754 2.422954 3.916233 0.000000 10.993571 5.984774 2.989336 2.519693 3.859395 1.431912 2.451346 5.232358 3.765008 3.732848 0.000000 12.041097 5.599958 4.330497 2.821678 5.050014 2.465618 1.430462 5.926934 2.425162 5.321206 3.763759 0.000000 10.977011 4.393652 3.809109 2.433789 4.426945 2.826207 2.430253 5.042988 1.421801 4.973089 4.257400 1.372205 0.000000 6.031241 1.215344 2.989342 3.904130 2.534023 5.291732 6.306518 1.497944 3.821609 3.811816 5.951902 6.227245 5.145988 0.000000 7.033909 3.406127 3.830174 4.686730 2.434599 5.786512 6.797740 1.404770 4.840726 2.792851 6.225253 6.884975 6.022660 2.491092 0.000000 13.215101 7.316006 5.027524 3.771479 5.834260 2.463319 1.432659 7.062001 4.245566 5.687898 2.806673 2.490598 3.740926 7.656307 7.988089 0.000000 8.999575 5.030792 3.798822 4.391294 2.432391 4.937345 5.917083 2.797489 4.976434 1.393266 5.026144 6.363683 5.956205 4.294269 2.416787 6.798239 0.000000 12.298756 7.326700 4.361060 3.768298 5.161325 2.440692 2.817573 6.550558 4.880753 4.833475 1.371758 4.248021 5.076398 7.317881 7.464623 2.424299 6.010638 0.000000 4.541282 2.362983 4.066286 5.199864 3.643447 6.542663 7.647967 2.552152 5.228016 4.829222 7.031614 7.639604 6.567545 1.492280 3.139426 8.964940 5.158822 8.397847 0.000000 8.130276 4.629013 4.320010 5.046791 2.814217 5.877168 6.846965 2.427545 5.372960 2.422901 6.143838 7.079556 6.427568 3.780795 1.393427 7.876596 1.401525 7.238415 4.459363 0.000000 13.363831 7.917475 5.227380 4.267073 6.030363 2.829086 2.436350 7.371468 5.078094 5.719653 2.426255 3.743021 4.866440 8.083391 8.273198 1.371544 6.838366 1.425370 9.286700 8.045342 0.000000 4.066063 3.614410 4.460441 5.809347 3.890386 7.015652 8.254093 2.949131 6.116473 4.835429 7.241769 8.453206 7.511884 2.531749 3.253855 9.473747 5.024505 8.564378 1.401201 4.341383 9.607608 0.000000 3.979263 2.814483 5.145067 6.126639 4.911569 7.515938 8.520082 3.816730 5.936479 6.159898 8.117785 8.350197 7.174769 2.490096 4.346070 9.881219 6.495321 9.486165 1.407478 5.715140 10.301658 2.427693 0.000000 2.788378 4.778894 5.753196 7.129883 5.265189 8.316578 9.575758 4.339795 7.435325 6.155809 8.470075 9.784860 8.827719 3.809883 4.496972 10.779536 6.265485 9.769993 2.428539 5.514500 10.864729 1.398234 2.803176 0.000000 2.666818 4.201192 6.299198 7.389446 6.058947 8.742286 9.804410 4.969042 7.284541 7.243373 9.231576 9.692759 8.538447 3.779181 5.339250 11.138439 7.497054 10.588925 2.430517 6.649677 11.483529 2.805375 1.393191 2.436870 0.000000 1.754492 5.000707 6.545594 7.815954 6.193345 9.087155 10.270090 5.166540 7.932894 7.229314 9.377826 10.332746 9.271549 4.281999 5.388779 11.537620 7.386257 10.706732 2.790285 6.552123 11.729979 2.411983 2.411644 1.396134 1.402765 0.000000 1.801988 7.729823 8.719972 10.134090 8.305931 11.263996 12.560004 7.423368 10.471967 9.092709 11.279059 12.814230 11.860362 6.863251 7.421232 13.717169 9.089775 12.517793 5.409318 8.293954 13.698962 4.492784 5.258295 3.099623 4.140651 2.847879 0.000000 8.456156 4.132264 1.113226 2.175859 2.153723 2.677144 4.085546 3.301770 3.404744 2.762019 2.539971 4.864522 4.598080 3.824111 4.480389 5.029650 4.092932 3.851144 4.653116 4.798548 4.940668 4.770248 5.775514 5.955892 6.789944 6.856098 8.764193 0.000000 7.484955 2.550788 1.113022 2.145692 2.180163 3.336722 4.513155 2.678208 2.710837 3.441227 3.845011 4.797415 4.078945 2.525061 4.075643 5.747355 4.604914 5.196199 3.440431 4.861530 6.023315 4.003181 4.339078 5.210721 5.473084 5.830066 8.124201 1.760113 0.000000 8.840527 2.218207 2.689509 2.151195 3.087692 3.441129 3.910201 3.253955 1.097471 4.111600 4.666062 3.406947 2.176364 3.030354 4.353101 5.342851 5.018088 5.867516 4.430075 5.123371 6.154648 5.471695 5.010554 6.755723 6.383394 7.132933 9.776372 3.749986 2.586345 0.000000 9.758332 5.163855 2.696607 3.018609 2.162693 3.098831 4.191326 3.410255 4.040216 1.090660 2.910158 4.995508 4.931974 4.692351 3.883387 4.919230 2.156681 3.866175 5.732501 3.411343 4.788856 5.718871 7.047182 7.011683 8.132648 8.105273 9.895568 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10.393841 2.731755 3.776998 4.486755 0.000000 10.932067 5.785562 2.719576 2.791498 3.467457 2.197664 3.474668 4.847527 4.181996 3.310354 1.095201 4.686271 4.961481 5.679673 5.789469 3.923989 4.587548 2.150232 6.801367 5.696140 3.438876 7.017026 7.942423 8.278348 9.076751 9.235949 11.104239 1.991757 3.613504 4.887915 2.540891 0.000000 13.562640 6.764064 5.490426 3.959553 6.234441 3.485118 2.184874 7.208014 3.448046 6.376169 4.658645 1.096718 2.171665 7.530808 8.144709 2.711317 7.409532 4.903156 8.996029 8.237540 4.102426 9.965052 9.591372 11.312589 10.977644 11.782562 14.385832 6.004711 5.904188 4.352953 5.908002 5.630039 0.000000 11.625837 4.829385 4.702528 3.450116 5.296048 3.954118 3.450059 5.839922 2.184395 5.866024 5.391405 2.166188 1.095672 5.796786 6.803439 4.656716 6.814232 6.198163 7.188689 7.241299 5.894680 8.351125 7.554076 9.624133 8.931794 9.891146 12.645146 5.567653 4.760290 2.515706 5.835769 6.040843 2.510145 0.000000 6.358372 3.756150 4.779975 5.763386 3.455925 6.906696 7.960479 2.178887 5.880439 3.901317 7.328755 8.011248 7.072702 2.688003 1.095534 9.166803 3.428769 8.603114 2.809021 2.170406 9.455272 2.831368 3.887045 3.899047 4.714085 4.726365 6.684365 5.391189 4.799972 5.270398 4.996966 6.827661 8.967644 7.414581 0.000000 14.736176 8.204613 6.068692 4.678309 6.865143 3.482310 2.182520 8.125306 4.895581 6.657227 3.926007 2.704741 4.094849 8.730872 9.022353 1.096964 7.722062 3.443298 10.177331 8.850639 2.167263 10.902710 10.993300 12.269877 12.345969 12.946687 15.312250 6.171839 6.736359 5.974457 5.840860 5.020949 2.458437 4.799607 9.999598 0.000000 10.244064 6.162320 4.716923 5.168346 3.458521 5.411395 6.325320 3.933970 5.877750 2.175169 5.289227 6.911456 6.714374 5.436870 3.431822 6.991478 1.095845 6.069214 6.331820 2.181493 6.887017 6.213536 7.667747 7.437023 8.685182 8.592728 10.161305 4.883143 5.590608 6.062719 2.495270 4.931558 7.756426 7.440521 4.338584 7.827494 0.000000 13.363062 8.134726 5.102283 4.702555 5.785816 3.464802 3.942197 7.203114 5.914250 5.288293 2.163448 5.374828 6.199894 8.108884 8.008690 3.431529 6.348932 1.095846 9.266949 7.652875 2.189751 9.450212 10.402656 10.694252 11.545512 11.688371 13.447981 4.444530 5.980400 6.840764 4.259251 2.471021 5.980374 7.277493 9.085962 4.344651 6.325919 0.000000 8.506948 5.649487 5.489250 6.250787 3.957091 6.985044 7.960788 3.458101 6.624497 3.440747 7.144356 8.234762 7.630764 4.684006 2.175346 8.907460 2.184784 8.174238 5.140699 1.095327 9.009376 4.895620 6.348244 5.919933 7.162343 6.983064 8.448604 5.900850 5.980056 6.377743 4.342811 6.682186 9.120058 8.122120 2.500578 9.724104 2.521947 8.519514 0.000000 15.098015 9.135129 6.399463 5.416571 7.159049 3.970031 3.460400 8.569417 6.200219 6.694684 3.441395 4.658828 5.892410 9.385403 9.401287 2.167293 7.732269 2.192198 10.720649 9.042268 1.095574 11.158100 11.728598 12.482177 12.993197 13.351641 15.393031 6.081205 7.223052 7.278446 5.665051 4.333519 4.802226 6.817524 10.468805 2.505238 7.657603 2.516893 9.889353 0.000000 5.036335 4.029105 4.545078 5.972561 3.698093 7.065109 8.380005 2.719913 6.458523 4.426087 7.162095 8.702834 7.855425 2.795636 2.709336 9.522957 4.431841 8.456750 2.182147 3.674844 9.564911 1.094833 3.440049 2.165929 3.916948 3.434669 5.050053 4.720147 4.334463 5.917303 5.355849 6.373007 9.769999 8.381178 2.629068 10.496763 5.360813 8.744072 4.220681 10.562901 0.000000 4.942547 2.495590 5.378988 6.184623 5.220046 7.622723 8.509124 4.149442 5.765651 6.518462 8.412452 8.164681 6.885030 2.681577 4.774817 9.914737 6.927636 9.800556 2.168908 6.173196 10.490827 3.428860 1.094885 3.919441 2.176080 3.447521 6.337724 6.119339 4.523640 4.735916 7.382756 8.053069 9.052908 6.878731 4.395363 10.636261 8.012427 10.468316 6.820950 11.584256 4.336157 0.000000 3.059443 5.799676 6.838169 8.285977 6.147417 9.417902 10.740532 5.087758 8.679858 6.889423 9.482502 11.012786 10.078960 4.724692 4.915803 11.899937 6.772957 10.763649 3.445185 5.846139 11.918679 2.163813 3.918601 1.094018 3.453318 2.190394 2.601354 6.939020 6.424296 8.012317 7.803347 8.633494 12.075558 10.508508 4.413274 12.878277 7.616628 10.978352 6.098507 12.907193 2.474861 5.013062 0.000000 2.860607 4.882524 7.453257 8.474320 7.198034 9.879848 10.877308 6.000861 8.207387 8.419998 10.498281 10.624815 9.371435 4.680056 6.314680 12.253337 8.643028 11.889186 3.451103 7.688821 12.713660 3.918042 2.168689 3.446484 1.095750 2.186707 4.609280 7.994335 6.586726 7.210592 9.346326 9.978030 11.534485 9.379361 5.659150 13.029030 9.696357 12.437270 8.136117 13.796307 5.012688 2.510676 4.362313 0.000000 2.489358 7.706707 8.826785 10.292912 8.345033 11.410010 12.751688 7.352707 10.685949 9.144914 11.410893 13.035689 12.087026 6.796536 7.287129 13.894574 9.099923 12.661951 5.409570 8.214863 13.862649 4.346564 5.431059 3.031729 4.461761 3.105127 1.100968 8.816973 8.285152 9.990101 9.995445 10.513330 14.100584 12.490037 6.756572 14.886713 9.917983 12.804094 8.431475 14.831001 4.762471 6.457579 2.379579 4.959334 0.000000 2.489691 7.800414 9.171621 10.586762 8.421897 11.757345 13.053692 7.257894 10.875905 9.110122 11.850284 13.251031 12.245158 6.805404 6.874156 14.239042 8.816224 13.128950 5.403457 7.730687 14.281198 4.336198 5.433597 3.023651 4.464438 3.102483 1.100979 9.311021 8.715393 10.122866 10.064029 11.000923 14.293896 12.578918 6.143697 15.201530 9.585289 13.328177 7.739064 15.270186 4.756645 6.466951 2.375183 4.965687 1.814701 0.000000 2.411769 8.845571 10.325579 11.744640 9.765208 12.933404 14.231427 8.639389 12.004945 10.572324 13.028367 14.407719 13.372850 7.991281 8.435545 15.428711 10.412903 14.310361 6.523501 9.381924 15.472685 5.603009 6.275311 4.197976 5.070563 3.831470 1.100702 10.420092 9.743761 11.219197 11.488823 12.167103 15.448860 13.674777 7.731141 16.391662 11.223633 14.497451 9.467139 16.463742 6.148477 7.227835 3.690888 5.272080 1.797946 1.797828 0.000000 0.4426159 0.0672300 0.0640640 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= 290 291 291 291 291 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 21321 NPrTT= 108506 LenC2= 16819 LenP2D= 51696. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 3.88D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 289 289 289 289 289 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1436.01187664055 -1436.11425744123 -0.102380800681 -1436.34346717580 -0.229209734572 -1433.12491709011 3.218550085697 -1436.05822568682 -2.933308596710 -1436.43729748616 -0.379071799344 -1436.45599384736 -0.018696361195 -1436.45974881325 -0.003754965896 -1436.46008744905 -0.000338635802 -1436.46010466011 -0.000017211060 -1436.46011256085 -0.000007900735 -1436.45993918376 0.000173377088 -1436.45996598883 -0.000026805070 -1436.45996400786 0.000001980971 -1436.45996627749 -0.000002269630 -1436.45996629065 -0.000000013164 -1436.45996629141 -0.000000000761 -1436.45996629157 -0.000000000160 -1436.45996629161 -0.000000000034 -1436.45996629163 -0.000000000023 -1436.45996629 20 1.431409313935e+03 -7.977969170225e+03 2.801042017857e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325832 IEndB= 325832 NGot= 402653184 MDV= 402445435 LenX= 402445435 LenY= 402343870 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.16386570e+00 2.18309040e-01 -1.54241110e+00 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 16 8 6 6 6 6 6 6 6 6 6 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 1 1 1 1 0.028264252 0.007856142 0.026466192 -0.034866658 0.000461128 0.073279184 0.007110109 0.018965155 0.001413500 -0.002864715 0.011520881 -0.009993449 -0.002411698 0.005380598 -0.001532606 0.011991165 0.003002830 -0.005258595 -0.015445554 -0.005262074 0.008593228 0.003725364 0.000685317 0.002272990 0.003866766 -0.009788424 0.016392700 -0.005435529 0.002982424 -0.000515769 0.015697772 -0.002971910 0.004218384 -0.014402454 0.003498234 -0.006271944 0.012968497 -0.004801174 0.008046371 0.034667227 0.001604256 -0.062650540 0.008479237 -0.003013939 0.001882756 0.002628661 -0.007836296 0.013848757 -0.004246458 -0.005941605 -0.009322661 -0.013605831 0.004704143 -0.007670155 -0.010483569 -0.006731304 0.002946252 0.002691690 -0.008937152 -0.004872451 -0.004839786 0.008022072 -0.014017951 -0.000752186 -0.000367346 -0.010641014 0.002201381 0.000541368 0.011463272 -0.005743830 -0.000666664 -0.009947402 -0.007534953 -0.003631790 0.012086134 -0.000017980 0.000358593 -0.003898749 0.004506661 0.004296609 -0.023807994 0.001486500 -0.005436551 0.003764673 -0.002318360 -0.005075284 -0.003379607 -0.000693598 0.001626286 -0.002380356 -0.002579504 0.001656635 -0.001390296 -0.000971431 0.001658926 -0.003400115 -0.004979163 -0.001523847 0.002664447 -0.000654251 -0.002117202 0.003827488 0.003175905 -0.000984127 0.000947542 -0.004322887 -0.001460557 0.002612000 -0.001721190 -0.001641217 -0.003421651 0.000482771 0.002685985 -0.004475470 0.002103447 -0.004164421 -0.001996517 -0.004963961 0.000674052 -0.001165042 -0.001078274 -0.000499064 -0.000984332 -0.000942462 -0.000364020 -0.000423909 0.002117621 0.001432943 -0.003628213 0.002798801 0.000745071 0.001487588 -0.003151548 0.003109636 -0.001276147 -0.000402396 -0.004170185 -0.002057564 0.000466398 -0.000083135 0.002167038 0.073279184 0.011497343 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1436.47873146046 -1436.47874874526 -0.000017284796 -1436.47874733046 0.000001414797 -1436.47874895962 -0.000001629156 -1436.47874900300 -0.000000043386 -1436.47874901015 -0.000000007150 -1436.47874901087 -0.000000000715 -1436.47874901093 -0.000000000065 -1436.47874901095 -0.000000000020 -1436.47874901 9 1.429968253644e+03 -7.882902717985e+03 2.754393294810e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325832 IEndB= 325832 NGot= 402653184 MDV= 402445435 LenX= 402445435 LenY= 402343870 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 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AuxInfo=1/0/N:27,21,17,18,20,13,16,10,12,9,11,15,22,23,24,25,3,7,19,4,5,26,6,8,14,2,1/E:(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.1/rA:47SO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s6;s5;s4;s5;s6;s7;s9s12;s2s8;s8;s7;s10;s11;s14;s15s17;s16s18;s19;s19;s22;s23;s1s24s25;s1;s3;s3;s9;s10;s11;s12;s13;s15;s16;s17;s18;s20;s21;s22;s23;s24;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000264481 EM64L-G09RevD.01 26-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C25H20OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 348.33189999999973 0 1 AuxInfo=1/0/N:27,21,17,18,20,13,16,10,12,9,11,15,22,23,24,25,3,7,19,4,5,26,6,8,14,2,1/E:(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.1/rA:47SO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s6;s5;s4;s5;s6;s7;s9s12;s2s8;s8;s7;s10;s11;s14;s15s17;s16s18;s19;s19;s22;s23;s1s24s25;s1;s3;s3;s9;s10;s11;s12;s13;s15;s16;s17;s18;s20;s21;s22;s23;s24;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5170.inp" -scrdir="/scratch/" chk=000264481-Freq.chk nprocshared=4 mem=3GB #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 000264481 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 32 16 12 12 12 12 12 12 12 12 12 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 1 1 1 1 31.9720718 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 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 1.0078250 1.0078250 1.0078250 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 1 1 1 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 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| 0.000165 0.000049 0.035657 0.012954 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.651913e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2262.0624407715 318 740 318 97 97 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 47 47 47 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 0 0 0 0 0 0 0 0 0 0 0 0 0 348.33189999999973 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4.840253 1.396938 4.279007 5.127888 7.499797 7.533326 2.442987 5.992479 0.000000 4.671625 2.401770 4.335917 5.519297 3.813660 6.865236 7.998002 2.598077 5.557907 4.983465 7.362751 7.986216 6.892651 1.496901 3.093958 9.314839 5.260285 8.751203 0.000000 8.262332 4.750372 4.393980 5.191724 2.861848 5.971003 7.004379 2.467831 5.621095 2.444458 6.162500 7.306218 6.692763 3.819807 1.408263 7.999970 1.413911 7.261467 4.473974 0.000000 14.056672 8.039789 5.330331 4.321000 6.121331 2.874524 2.465647 7.521993 5.131263 5.745960 2.454050 3.772982 4.918720 8.303887 8.399262 1.395192 6.855169 1.430253 9.649547 8.119646 0.000000 4.166368 3.684181 4.898421 6.265855 4.205235 7.485794 8.741358 3.051458 6.556054 5.143493 7.739287 8.916686 7.940945 2.563562 3.174500 9.968171 5.224300 9.083486 1.420486 4.367922 10.125630 0.000000 4.090320 2.835199 5.367019 6.395563 5.047854 7.802146 8.826162 3.868464 6.197334 6.287920 8.431230 8.640616 7.432038 2.511924 4.348638 10.195502 6.591635 9.827603 1.424630 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5.036335 4.029105 4.545078 5.972561 3.698093 7.065109 8.380005 2.719913 6.458524 4.426087 7.162095 8.702835 7.855426 2.795637 2.709336 9.522957 4.431842 8.456750 2.182147 3.674844 9.564912 1.094832 3.440049 2.165929 3.916948 3.434669 5.050052 4.720147 4.334464 5.917303 5.355850 6.373007 9.770000 8.381178 2.629068 10.496764 5.360813 8.744072 4.220681 10.562902 0.000000 4.942548 2.495590 5.378988 6.184622 5.220046 7.622722 8.509123 4.149442 5.765650 6.518462 8.412451 8.164681 6.885029 2.681577 4.774817 9.914736 6.927635 9.800556 2.168908 6.173196 10.490827 3.428861 1.094885 3.919441 2.176081 3.447521 6.337725 6.119340 4.523640 4.735915 7.382756 8.053069 9.052908 6.878730 4.395363 10.636260 8.012427 10.468316 6.820949 11.584256 4.336157 0.000000 3.059443 5.799675 6.838169 8.285977 6.147416 9.417901 10.740532 5.087758 8.679857 6.889422 9.482502 11.012786 10.078960 4.724692 4.915803 11.899936 6.772956 10.763649 3.445185 5.846139 11.918679 2.163813 3.918601 1.094018 3.453318 2.190394 2.601354 6.939020 6.424296 8.012317 7.803347 8.633494 12.075558 10.508507 4.413274 12.878277 7.616628 10.978352 6.098507 12.907193 2.474860 5.013062 0.000000 2.860608 4.882525 7.453258 8.474320 7.198034 9.879848 10.877308 6.000861 8.207387 8.419998 10.498281 10.624816 9.371435 4.680056 6.314680 12.253337 8.643028 11.889186 3.451103 7.688821 12.713661 3.918043 2.168690 3.446484 1.095750 2.186707 4.609280 7.994336 6.586726 7.210592 9.346326 9.978031 11.534485 9.379361 5.659151 13.029030 9.696358 12.437270 8.136117 13.796307 5.012689 2.510677 4.362313 0.000000 2.489358 7.706708 8.826786 10.292913 8.345033 11.410010 12.751688 7.352708 10.685949 9.144915 11.410893 13.035689 12.087026 6.796536 7.287129 13.894574 9.099924 12.661951 5.409570 8.214864 13.862649 4.346565 5.431060 3.031730 4.461761 3.105128 1.100968 8.816974 8.285153 9.990102 9.995445 10.513331 14.100585 12.490037 6.756573 14.886713 9.917984 12.804095 8.431476 14.831002 4.762471 6.457580 2.379580 4.959334 0.000000 2.489691 7.800414 9.171621 10.586762 8.421897 11.757345 13.053692 7.257894 10.875905 9.110122 11.850284 13.251031 12.245158 6.805404 6.874156 14.239042 8.816224 13.128951 5.403456 7.730688 14.281198 4.336198 5.433597 3.023652 4.464438 3.102482 1.100979 9.311022 8.715394 10.122866 10.064030 11.000923 14.293897 12.578918 6.143697 15.201530 9.585290 13.328178 7.739064 15.270187 4.756645 6.466951 2.375184 4.965687 1.814701 0.000000 2.411768 8.845571 10.325579 11.744639 9.765208 12.933404 14.231427 8.639388 12.004945 10.572323 13.028367 14.407719 13.372850 7.991281 8.435545 15.428710 10.412903 14.310361 6.523501 9.381924 15.472685 5.603009 6.275311 4.197976 5.070563 3.831469 1.100702 10.420092 9.743761 11.219196 11.488823 12.167102 15.448860 13.674776 7.731141 16.391662 11.223633 14.497451 9.467139 16.463742 6.148477 7.227836 3.690888 5.272080 1.797945 1.797828 0.000000 C25H20OS 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 0 0 0 0 0 0 0 0 0 0 0 0 0 348.33189999999973 AuxInfo=1/0/N:27,21,17,18,20,13,16,10,12,9,11,15,22,23,24,25,3,7,19,4,5,26,6,8,14,2,1/E:(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.1/rA:47SO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s6;s5;s4;s5;s6;s7;s9s12;s2s8;s8;s7;s10;s11;s14;s15s17;s16s18;s19;s19;s22;s23;s1s24s25;s1;s3;s3;s9;s10;s11;s12;s13;s15;s16;s17;s18;s20;s21;s22;s23;s24;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4426159 0.0672300 0.0640640 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= 21321 NPrTT= 108506 LenC2= 16819 LenP2D= 51696. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 3.88D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 289 289 289 289 289 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1436.04937199934 -1436.04326463136 0.006107367974 -1436.25684574119 -0.213581109824 -1433.70880338480 2.548042356390 -1436.20342282630 -2.494619441503 -1436.45268505973 -0.249262233433 -1436.47186973473 -0.019184674993 -1436.47703232763 -0.005162592905 -1436.47869872489 -0.001666397263 -1436.47874927840 -0.000050553508 -1436.47875188151 -0.000002603104 -1436.47883138979 -0.000079508289 -1436.47885162412 -0.000020234321 -1436.47884428149 0.000007342629 -1436.47885233391 -0.000008052419 -1436.47885263359 -0.000000299682 -1436.47885263768 -0.000000004093 -1436.47885263794 -0.000000000263 -1436.47885263795 -0.000000000010 -1436.47885263792 0.000000000030 -1436.47885264 20 1.429967409962e+03 -7.882900792570e+03 2.754392089198e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 326356 IEndB= 326356 NGot= 402653184 MDV= 402444911 LenX= 402444911 LenY= 402343346 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 402652392 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 670000000 NMat= 144 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 2.14D-14 1.00D-09 XBig12= 1.23D+03 1.85D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 2.14D-14 1.00D-09 XBig12= 2.92D+02 3.16D+00. 141 vectors produced by pass 2 Test12= 2.14D-14 1.00D-09 XBig12= 1.28D+00 1.11D-01. 141 vectors produced by pass 3 Test12= 2.14D-14 1.00D-09 XBig12= 5.59D-04 2.53D-03. 108 vectors produced by pass 4 Test12= 2.14D-14 1.00D-09 XBig12= 1.21D-07 4.99D-05. 17 vectors produced by pass 5 Test12= 2.14D-14 1.00D-09 XBig12= 1.48D-11 2.63D-07. 3 vectors produced by pass 6 Test12= 2.14D-14 1.00D-09 XBig12= 4.88D-15 3.89D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 692 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 316.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 487.058 14.243 271.636 4.992 -31.973 191.309 845.129 32.842 601.048 3.729 -113.175 368.582 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9590.200S 2018-02-26T21:18:19.000+01:00 -88.10726 -18.75191 -9.98966 -9.95854 -9.93868 -9.92646 -9.92581 -9.92465 -9.92360 -9.92248 -9.92177 -9.91951 -9.91521 -9.91401 -9.91210 -9.91182 -9.90983 -9.90885 -9.90700 -9.90308 -9.90204 -9.90179 -9.90129 -9.89909 -9.89672 -9.89634 -9.88802 -7.70835 -5.73173 -5.72627 -5.71771 -0.94478 -0.80184 -0.79152 -0.78425 -0.74669 -0.74074 -0.71724 -0.70454 -0.69197 -0.68758 -0.68124 -0.66304 -0.65281 -0.62243 -0.61080 -0.57719 -0.56528 -0.55614 -0.55111 -0.54487 -0.53774 -0.51341 -0.50388 -0.47388 -0.45458 -0.44955 -0.44061 -0.43392 -0.43041 -0.42364 -0.41577 -0.41140 -0.40253 -0.39620 -0.39419 -0.38917 -0.38472 -0.37953 -0.37712 -0.37015 -0.36204 -0.36158 -0.35775 -0.34570 -0.34165 -0.33840 -0.33648 -0.33245 -0.32174 -0.31965 -0.31233 -0.31008 -0.30467 -0.29698 -0.28494 -0.28243 -0.28046 -0.26460 -0.24566 -0.24375 -0.23323 -0.22532 -0.21438 -0.20369 -0.19956 -0.18420 -0.10113 -0.06432 -0.05649 -0.04669 -0.04314 -0.03306 -0.01104 -0.00353 -0.00143 0.01750 0.05433 0.07711 0.08184 0.09563 0.09642 0.10249 0.10514 0.11425 0.12246 0.12645 0.12892 0.13115 0.13485 0.13667 0.13855 0.14258 0.14526 0.14691 0.14910 0.15403 0.15760 0.16446 0.16763 0.17555 0.18068 0.18736 0.19834 0.20858 0.21045 0.21366 0.21740 0.22048 0.22737 0.22959 0.23074 0.23512 0.23978 0.24467 0.25374 0.25424 0.25647 0.27109 0.27225 0.27357 0.28107 0.28645 0.29061 0.29702 0.30006 0.30867 0.31092 0.31871 0.32328 0.32523 0.33538 0.33806 0.34212 0.34468 0.34879 0.35116 0.35675 0.35850 0.36398 0.36858 0.36884 0.37023 0.37476 0.38097 0.38309 0.38552 0.38952 0.39174 0.39426 0.39708 0.39783 0.39955 0.40339 0.40837 0.41013 0.41223 0.41385 0.42126 0.42477 0.42853 0.43569 0.44188 0.44590 0.44983 0.45584 0.46648 0.47639 0.48372 0.48849 0.49209 0.49843 0.50339 0.50961 0.51318 0.52069 0.54052 0.54426 0.56844 0.57287 0.57949 0.59195 0.59485 0.59809 0.60073 0.60717 0.61480 0.61856 0.62267 0.62854 0.63973 0.64800 0.65304 0.66436 0.67265 0.67696 0.68572 0.70444 0.71052 0.72410 0.73975 0.74771 0.77224 0.78582 0.79735 0.81440 0.83263 0.84725 0.85014 0.85949 0.86972 0.88640 0.90567 0.91159 0.91650 0.93086 0.94584 0.95378 0.95602 0.96352 0.97591 0.97823 0.98459 1.00299 1.00738 1.01489 1.02617 1.04579 1.04695 1.05019 1.06506 1.07186 1.08619 1.09846 1.12101 1.13824 1.14879 1.15870 1.16992 1.18828 1.20412 1.21163 1.22784 1.24694 1.25929 1.26695 1.29185 1.31873 1.34484 1.37142 1.39432 1.42549 1.45892 1.48221 1.49410 1.51624 1.71401 5.10754 5.12718 5.22113 7.42778 22.26068 22.33275 22.41366 22.48432 22.51504 22.53131 22.55640 22.57298 22.57600 22.57999 22.59285 22.60898 22.62929 22.66237 22.67183 22.67577 22.68628 22.70528 22.71713 22.71803 22.73716 22.77176 22.77541 22.79254 22.81055 41.56248 191.68186 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 35 36 37 38 39 40 41 42 43 44 45 46 47 S O C C C C C C C C C 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 H H H H 0.225970 -0.242591 -0.753653 0.397775 0.393293 0.144047 0.409795 0.099132 -0.412218 -0.384260 -0.386763 -0.470177 -0.244885 -0.015831 -0.358855 -0.440429 -0.243242 -0.277333 0.311144 -0.260624 -0.246356 -0.374079 -0.366010 -0.165692 -0.222539 -0.229752 -0.862748 0.220818 0.264876 0.293606 0.256996 0.227926 0.236278 0.224905 0.263770 0.236431 0.230322 0.224862 0.232815 0.226888 0.267490 0.277915 0.241475 0.246261 0.268860 0.267935 0.266454 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 19 20 21 22 23 24 25 26 27 S O C C C C C C C C C C C C C C C C C C C C C C C C C 0.225970 -0.242591 -0.267959 0.397775 0.393293 0.144047 0.409795 0.099132 -0.118613 -0.127264 -0.158837 -0.233899 -0.019981 -0.015831 -0.095085 -0.203998 -0.012921 -0.052471 0.311144 -0.027810 -0.019468 -0.106589 -0.088095 0.075784 0.023721 -0.229752 -0.059500 0.00000 -1.15483425e+00 1.58715289e+00 -3.08030433e-01 4.87058129e+02 1.42433457e+01 2.71635578e+02 4.99168186e+00 -3.19730371e+01 1.91309237e+02 -4.3547 0.0005 0.0015 0.0018 3.4700 9.2884 15.4230 27.4359 32.3603 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 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|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 15.3557 27.3351 32.3351 43.2345 51.3845 61.4253 74.2359 89.0637 125.8090 129.4620 141.8232 179.1763 181.5162 200.3401 224.9199 229.9468 252.0868 269.4321 291.5234 347.5666 351.8667 379.4053 402.2742 408.6810 414.4039 431.6462 454.6201 472.8832 479.6736 499.5378 504.1805 511.4197 526.9330 565.4427 583.9578 609.8907 625.9052 646.6359 657.6705 670.3681 685.8156 703.4788 717.4360 744.1103 746.2092 764.9619 784.3604 785.5091 788.3166 808.2364 825.1185 835.2621 852.5075 856.9859 878.8779 889.7557 903.9899 927.6436 943.2583 960.6008 963.6848 965.9163 973.7553 987.3493 987.7169 990.5721 993.8506 1000.7660 1005.7712 1012.8876 1033.5748 1046.7000 1072.5844 1080.5754 1095.3489 1124.4603 1150.1148 1156.9124 1171.5654 1175.1460 1180.6019 1186.7284 1197.6890 1200.1753 1236.2351 1253.5554 1267.4479 1278.2831 1284.7896 1301.4620 1318.6787 1348.2898 1359.9741 1372.8783 1383.2507 1403.0037 1411.7439 1413.9522 1428.2076 1442.8476 1454.7764 1455.3767 1462.0470 1472.1753 1477.2905 1479.9569 1518.3687 1523.0180 1563.8400 1576.6952 1587.5923 1596.5900 1602.0837 1604.4747 1630.6772 3010.0899 3017.6679 3092.6204 3117.7752 3120.1872 3125.9441 3126.8681 3128.8298 3134.8637 3135.6566 3135.9843 3136.9239 3143.1563 3144.0842 3147.2650 3154.3738 3160.3668 3161.1871 3163.7070 3166.2334 6.3041 5.5401 4.3205 4.7077 4.3836 4.8753 4.0061 7.4700 5.0549 6.0174 4.1366 4.2681 4.1731 2.8287 1.4379 4.7395 4.5464 4.9902 5.4173 4.5957 6.6205 3.5495 4.1204 2.9460 3.3023 2.3819 3.9979 3.3173 3.5456 5.1942 6.2385 5.1580 3.7838 5.0487 5.6485 3.7390 7.1252 5.5859 4.0191 6.8311 4.6821 3.9638 5.8050 3.1442 1.3068 1.9109 3.4844 3.1622 3.0084 1.7884 1.8425 1.3981 1.5975 3.2354 1.6363 1.7619 2.9463 3.1424 1.3449 1.4096 1.3982 1.2085 1.3153 1.3969 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