Gaussian 09 GINC-KIMIK2024 CBGUSER 000178971 EM64L-G09RevD.01 12-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 338.20639999999975 0 1 AuxInfo=1/0/N:22,25,26,21,18,13,14,15,16,19,20,23,24,9,17,10,11,8,12,7,5,6,4,3,1,2/E:(2,3)(6,7)(8,9)(10,11)(12,13)(16,17)(21,22)(25,26)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1,23.1/rA:45OOOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s1s8;s2s8;s4s7s8;s10;s11;s9;s9;s3;s13s14;s15s17;s16s17;s3;s21;s1s5;s2s6;s23;s24;s7;s13;s14;s15;s16;s18;s19;s20;s21;s21;s22;s22;s22;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13042.inp" -scrdir="/scratch/" chk=000178971.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 000178971 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 16 16 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 2 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 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 1 1 2 2 3 3 4 5 6 7 7 7 8 8 8 9 9 10 11 13 13 14 14 15 15 16 16 17 17 18 19 20 21 21 21 22 22 22 23 24 25 25 25 26 26 26 10 23 11 24 17 21 12 23 24 9 12 27 10 11 12 15 16 13 14 18 28 18 29 19 30 20 31 19 20 32 33 34 22 35 36 37 38 39 25 26 40 41 42 43 44 45 1.3628 1.4039 1.3631 1.4037 1.3609 1.4269 1.2395 1.2239 1.2239 1.4166 1.4 1.0182 1.3949 1.3948 1.4586 1.3844 1.3841 1.3948 1.3949 1.395 1.0866 1.3949 1.0867 1.3949 1.0865 1.3948 1.0795 1.3949 1.3948 1.086 1.086 1.0868 1.5138 1.0955 1.0973 1.0951 1.0951 1.0936 1.5 1.4999 1.0929 1.0936 1.0928 1.0928 1.0936 1.0927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 17 9 9 12 10 10 11 7 7 15 1 1 8 2 2 8 4 4 7 10 10 18 11 11 18 9 9 19 9 9 20 3 3 19 13 13 14 15 15 17 16 16 17 3 3 3 22 22 35 21 21 21 37 37 38 1 1 5 2 2 6 23 23 23 40 40 41 24 24 24 43 43 44 1 2 3 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 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 23 24 21 12 27 27 11 12 12 15 16 16 8 13 13 8 14 14 7 8 8 18 28 28 18 29 29 19 30 30 20 31 31 19 20 20 14 32 32 17 33 33 17 34 34 22 35 36 35 36 36 37 38 39 38 39 39 5 25 25 6 26 26 40 41 42 41 42 42 43 44 45 44 45 45 114.043 114.039 117.0816 128.3413 114.9342 116.724 120.0066 119.9907 120.0027 119.1944 119.2769 121.5287 120.9656 119.0366 119.9978 120.9568 119.0436 119.9996 125.3692 118.894 115.7257 119.9984 120.4284 119.5732 119.9951 120.43 119.5749 119.2347 121.2909 119.4734 119.2411 125.2013 115.5577 120.025 119.9752 119.9998 120.0025 119.9977 119.9998 119.9961 117.6475 122.3345 119.9996 119.7551 120.2453 109.0105 109.1838 111.8402 109.7743 107.4295 109.5727 110.632 110.6116 110.9917 106.8664 108.8273 108.7946 125.8283 109.961 124.2107 125.8358 109.9573 124.2068 109.6773 109.369 109.7493 108.6763 110.6893 108.6505 109.6747 109.3781 109.7503 108.6447 110.6839 108.6802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 10 10 24 24 11 11 21 21 17 17 17 12 12 27 27 9 9 27 27 11 11 12 12 10 10 12 12 10 10 11 11 7 7 16 16 7 7 15 15 1 1 8 8 2 2 8 8 10 10 28 28 11 11 29 29 9 9 30 30 9 9 31 31 3 3 20 20 3 3 19 19 3 3 3 35 35 35 36 36 36 1 1 1 5 5 5 2 2 2 6 6 6 1 1 1 1 2 2 2 2 3 3 3 3 3 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 24 24 24 24 24 24 10 10 23 23 11 11 24 24 17 17 21 21 21 9 9 9 9 12 12 12 12 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 26 26 26 26 26 26 8 13 5 25 8 14 6 26 19 20 22 35 36 15 16 15 16 4 8 4 8 1 13 1 13 2 14 2 14 4 7 4 7 19 30 19 30 20 31 20 31 18 28 18 28 18 29 18 29 14 32 14 32 13 32 13 32 17 33 17 33 17 34 17 34 15 33 15 33 16 34 16 34 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 43 44 45 43 44 45 90.044 -90.0078 -0.1144 179.9964 -90.0725 90.0026 -0.1196 179.9994 -29.951 150.0007 -150.6091 89.4741 -31.9634 -179.9722 -0.0031 0.2865 -179.7444 0.0015 -178.7733 179.7388 0.9641 179.9686 0.0209 -0.0079 -179.9556 -179.9316 -0.0073 0.0449 179.9692 91.1141 -90.027 -88.8624 89.9965 179.9692 0.3442 0.0008 -179.6242 -179.9736 0.0402 -0.0052 -179.9914 -179.9727 -0.011 -0.024 179.9377 179.9226 -0.0096 -0.0031 -179.9353 0.0136 179.9886 -179.9485 0.0265 0.0 -179.975 179.9327 -0.0423 -0.0031 -178.3413 179.6288 1.2906 0.0119 -179.9771 179.9994 0.0104 179.9615 -1.7807 0.0098 178.2676 -179.966 0.0229 -0.0142 179.9747 59.6719 -58.5467 -179.4099 179.223 61.0044 -59.8588 -61.6993 -179.9179 59.2189 61.5367 -179.3723 -60.2695 -118.3546 0.7363 119.8392 -60.9705 179.9732 60.828 119.1461 0.0898 -119.0554 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 225 270 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 45 45 45 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= 18915 NPrTT= 97623 LenC2= 15517 LenP2D= 47597. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 4.34D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Using GEDIIS/GDIIS optimizer. local minimum Step number 46 out of a maximum of 225 All quantities printed in internal units (Hartrees-Bohrs-Radians) 1 2 0.00152408 0.00000057 0.00000018 0.00000000 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 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 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 2.70270 2.69416 2.71013 2.68769 2.65366 2.78761 2.39969 2.35176 2.35449 2.69275 2.60921 1.93972 2.67530 2.67325 2.88173 2.67821 2.69049 2.65831 2.65903 2.66771 2.06647 2.66691 2.06663 2.66428 2.07267 2.65613 2.06255 2.67965 2.67776 2.06808 2.06664 2.06804 2.88468 2.09763 2.09761 2.08498 2.08498 2.08871 2.84954 2.84934 2.08760 2.07743 2.08331 2.08773 2.07754 2.08298 2.08041 2.08109 2.05437 2.24724 2.02600 2.00980 2.03574 2.11532 2.12324 2.05049 2.15062 2.08206 2.09717 2.04826 2.13636 2.09590 2.04744 2.13807 2.19096 2.10002 1.99220 2.07981 2.08068 2.12269 2.07845 2.08214 2.12258 2.11122 2.08901 2.08296 2.08898 2.08513 2.10907 2.17615 2.01950 2.08753 2.09753 2.09284 2.09279 2.08654 2.07793 2.11872 2.11004 2.10473 2.06842 1.86523 1.91016 1.91152 1.94182 1.94138 1.89346 1.93125 1.93069 1.92185 1.89031 1.89448 1.89429 2.14698 1.90687 2.22931 2.14789 1.91057 2.22466 1.90642 1.91743 1.92932 1.90961 1.87260 1.92778 1.90576 1.91672 1.93058 1.90761 1.87392 1.92854 1.21694 -1.97983 0.04941 -3.08465 -1.31151 1.89235 -0.01490 3.11483 -0.00097 -3.14111 -3.14009 1.03846 -1.03522 -3.12312 0.02194 -0.00114 -3.13926 0.00646 -3.13605 -3.11567 0.02501 3.10820 0.02465 0.10718 -2.97637 -3.10182 -0.02583 -0.10148 2.97450 1.37060 -1.77013 -1.62333 1.51912 -3.13789 0.00481 0.00037 -3.14011 3.13703 -0.00682 -0.00103 3.13831 -3.08882 0.04889 -0.00374 3.13398 3.08374 -0.05202 0.00604 -3.12973 -0.01734 3.13257 3.12823 -0.00505 0.01623 -3.13368 -3.13133 0.00194 0.00118 -3.13881 -3.14152 0.00168 0.00012 -3.14156 -3.13918 0.00232 3.14102 -0.00222 -0.00208 3.13787 -3.14152 0.00016 0.00144 -3.14006 1.04742 -1.04753 -3.14136 3.13172 1.03677 -1.05706 -1.03829 -3.13324 1.05612 1.20174 -2.98673 -0.85482 -1.93186 0.16285 2.29476 -1.22169 2.97008 0.83684 1.90738 -0.18404 -2.31727 -0.00005 0.00007 0.00012 -0.00008 0.00011 0.00009 -0.00041 -0.00007 0.00006 -0.00009 0.00000 0.00003 -0.00021 -0.00031 -0.00016 0.00001 -0.00005 0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00001 -0.00008 0.00000 -0.00010 0.00007 0.00000 -0.00003 0.00000 -0.00004 0.00000 -0.00007 -0.00007 -0.00001 -0.00001 -0.00002 -0.00004 -0.00010 -0.00007 0.00006 -0.00012 0.00005 0.00008 -0.00014 0.00003 -0.00051 -0.00046 -0.00004 -0.00015 0.00002 0.00013 0.00006 -0.00005 0.00000 0.00011 -0.00017 0.00006 -0.00022 0.00021 0.00001 -0.00023 0.00019 0.00003 -0.00007 0.00023 -0.00016 -0.00002 0.00002 0.00000 -0.00002 0.00003 -0.00001 -0.00003 -0.00002 0.00005 -0.00004 0.00000 0.00003 0.00005 -0.00009 0.00004 -0.00007 0.00003 0.00004 -0.00004 0.00002 0.00001 0.00000 0.00003 -0.00003 -0.00008 0.00005 -0.00004 -0.00002 0.00006 0.00003 -0.00003 0.00005 0.00002 -0.00001 0.00000 -0.00002 0.00000 -0.00007 0.00007 -0.00004 -0.00008 0.00012 -0.00002 -0.00004 0.00009 0.00003 -0.00005 -0.00001 0.00006 -0.00006 0.00011 -0.00001 -0.00010 0.00000 -0.00014 -0.00009 -0.00003 -0.00005 0.00010 0.00008 0.00015 0.00016 0.00008 0.00006 -0.00001 0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00006 0.00000 0.00007 0.00005 -0.00001 -0.00005 -0.00011 -0.00001 0.00002 0.00009 0.00011 -0.00002 -0.00009 -0.00013 -0.00019 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00003 0.00001 0.00001 -0.00002 0.00001 -0.00003 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00003 0.00000 0.00002 -0.00001 0.00000 0.00002 0.00002 0.00003 -0.00002 0.00001 -0.00003 0.00000 -0.00001 -0.00001 -0.00003 -0.00002 -0.00002 -0.00003 0.00005 0.00005 0.00003 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00003 0.00000 0.00001 -0.00002 0.00020 -0.00002 0.00011 0.00012 -0.00032 0.00003 -0.00002 -0.00011 -0.00020 0.00008 -0.00006 -0.00001 0.00010 0.00003 -0.00014 -0.00016 -0.00004 0.00010 0.00009 0.00011 0.00008 0.00009 0.00006 0.00024 0.00001 0.00020 0.00003 -0.00004 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0.00028 0.00029 0.00029 0.00029 0.00077 -0.00041 0.00080 -0.00038 -0.00005 -0.00006 0.00002 0.00001 0.00013 0.00007 0.00006 -0.00001 0.00030 0.00025 0.00001 -0.00003 -0.00014 -0.00012 -0.00013 -0.00011 0.00016 -0.00004 0.00020 0.00001 -0.00010 0.00010 -0.00012 0.00007 -0.00005 0.00001 -0.00004 0.00002 -0.00011 -0.00002 -0.00004 0.00005 -0.00001 -0.00007 0.00000 -0.00006 0.00008 -0.00001 0.00008 -0.00001 -0.00017 -0.00013 -0.00012 -0.00010 -0.00006 -0.00005 -0.00021 -0.00017 -0.00017 -0.00009 -0.00015 -0.00040 0.00032 0.00025 0.00001 -0.00021 -0.00012 0.00017 0.00007 0.00015 0.00045 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00020 -0.00002 0.00011 0.00012 -0.00032 0.00003 -0.00002 -0.00011 -0.00020 0.00008 -0.00006 -0.00001 0.00010 0.00003 -0.00014 -0.00016 -0.00004 0.00010 0.00009 0.00011 0.00008 0.00009 0.00006 0.00024 0.00001 0.00020 0.00003 -0.00004 0.00017 0.00001 0.00008 0.00005 0.00001 -0.00002 0.00007 0.00010 0.00010 0.00000 0.00027 0.00038 -0.00007 0.00019 -0.00001 -0.00011 0.00019 0.00001 0.00003 -0.00023 0.00011 0.00003 0.00014 -0.00016 -0.00006 0.00031 -0.00025 0.00014 -0.00011 -0.00003 0.00010 -0.00015 0.00004 -0.00024 0.00017 0.00006 -0.00013 -0.00015 0.00029 0.00001 0.00003 -0.00004 0.00001 0.00001 -0.00002 0.00002 0.00020 -0.00022 0.00003 0.00037 -0.00041 0.00004 0.00016 -0.00020 -0.00005 0.00003 0.00002 0.00012 -0.00034 0.00022 0.00006 -0.00015 0.00009 0.00003 0.00008 0.00002 -0.00010 0.00001 -0.00004 0.00014 -0.00005 -0.00004 -0.00008 -0.00001 0.00004 -0.00008 0.00010 -0.00003 -0.00016 0.00011 0.00005 0.00013 -0.00010 -0.00015 -0.00007 0.00026 -0.00006 0.00004 -0.00014 -0.00008 -0.00002 0.00033 -0.00011 0.00032 0.00005 -0.00051 -0.00013 0.00066 0.00065 0.00018 0.00044 0.00002 0.00002 -0.00028 -0.00023 -0.00024 -0.00007 -0.00014 0.00008 0.00001 -0.00078 0.00047 -0.00093 0.00032 -0.00053 -0.00023 -0.00048 -0.00018 0.00028 0.00029 0.00029 0.00029 0.00077 -0.00041 0.00080 -0.00038 -0.00005 -0.00006 0.00002 0.00001 0.00013 0.00007 0.00006 -0.00001 0.00030 0.00025 0.00001 -0.00003 -0.00014 -0.00012 -0.00013 -0.00011 0.00016 -0.00004 0.00020 0.00001 -0.00010 0.00010 -0.00012 0.00007 -0.00005 0.00001 -0.00004 0.00002 -0.00011 -0.00002 -0.00004 0.00005 -0.00001 -0.00007 0.00000 -0.00006 0.00008 -0.00001 0.00008 -0.00001 -0.00017 -0.00013 -0.00012 -0.00010 -0.00006 -0.00005 -0.00021 -0.00017 -0.00017 -0.00009 -0.00015 -0.00040 0.00032 0.00025 0.00001 -0.00021 -0.00012 0.00017 0.00007 0.00015 0.00045 2.70291 2.69414 2.71024 2.68780 2.65334 2.78764 2.39967 2.35164 2.35428 2.69283 2.60916 1.93971 2.67540 2.67328 2.88159 2.67805 2.69046 2.65841 2.65912 2.66782 2.06655 2.66700 2.06670 2.66452 2.07269 2.65633 2.06259 2.67961 2.67792 2.06809 2.06671 2.06809 2.88469 2.09761 2.09768 2.08507 2.08509 2.08872 2.84981 2.84973 2.08752 2.07762 2.08330 2.08762 2.07772 2.08299 2.08044 2.08086 2.05448 2.24726 2.02614 2.00963 2.03568 2.11563 2.12299 2.05063 2.15052 2.08203 2.09727 2.04811 2.13640 2.09566 2.04762 2.13813 2.19083 2.09987 1.99249 2.07982 2.08071 2.12265 2.07846 2.08215 2.12256 2.11124 2.08920 2.08274 2.08901 2.08550 2.10867 2.17619 2.01966 2.08734 2.09748 2.09287 2.09281 2.08665 2.07760 2.11893 2.11009 2.10458 2.06851 1.86526 1.91025 1.91154 1.94172 1.94139 1.89342 1.93138 1.93064 1.92181 1.89023 1.89447 1.89433 2.14690 1.90697 2.22928 2.14773 1.91067 2.22471 1.90655 1.91733 1.92916 1.90954 1.87286 1.92772 1.90581 1.91658 1.93050 1.90759 1.87425 1.92843 1.21726 -1.97979 0.04889 -3.08479 -1.31085 1.89300 -0.01472 3.11527 -0.00095 -3.14109 -3.14037 1.03823 -1.03546 -3.12319 0.02180 -0.00106 -3.13925 0.00568 -3.13557 -3.11660 0.02533 3.10767 0.02442 0.10670 -2.97655 -3.10153 -0.02554 -0.10120 2.97479 1.37137 -1.77054 -1.62253 1.51874 -3.13794 0.00475 0.00039 -3.14010 3.13717 -0.00675 -0.00096 3.13830 -3.08853 0.04914 -0.00372 3.13395 3.08360 -0.05214 0.00591 -3.12984 -0.01718 3.13253 3.12843 -0.00504 0.01613 -3.13359 -3.13145 0.00202 0.00114 -3.13879 -3.14155 0.00170 0.00001 -3.14158 -3.13922 0.00237 3.14101 -0.00228 -0.00208 3.13781 -3.14144 0.00015 0.00152 -3.14008 1.04725 -1.04766 -3.14148 3.13162 1.03671 -1.05711 -1.03850 -3.13341 1.05596 1.20165 -2.98688 -0.85522 -1.93155 0.16310 2.29477 -1.22190 2.96996 0.83701 1.90745 -0.18388 -2.31683 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000507 0.000088 0.005776 0.001524 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.136924e-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 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 3 4 5 6 7 7 7 8 8 8 9 9 10 11 13 13 14 14 15 15 16 16 17 17 18 19 20 21 21 21 22 22 22 23 24 25 25 25 26 26 26 10 23 11 24 17 21 12 23 24 9 12 27 10 11 12 15 16 13 14 18 28 18 29 19 30 20 31 19 20 32 33 34 22 35 36 37 38 39 25 26 40 41 42 43 44 45 1.4302 1.4257 1.4341 1.4223 1.4043 1.4751 1.2699 1.2445 1.2459 1.4249 1.3807 1.0265 1.4157 1.4146 1.5249 1.4172 1.4237 1.4067 1.4071 1.4117 1.0935 1.4113 1.0936 1.4099 1.0968 1.4056 1.0915 1.418 1.417 1.0944 1.0936 1.0944 1.5265 1.11 1.11 1.1033 1.1033 1.1053 1.5079 1.5078 1.1047 1.0993 1.1024 1.1048 1.0994 1.1023 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 10 11 17 9 9 12 10 10 11 7 7 15 1 1 8 2 2 8 4 4 7 10 10 18 11 11 18 9 9 19 9 9 20 3 3 19 13 13 14 15 15 17 16 16 17 3 3 3 22 22 35 21 21 21 37 37 38 1 1 5 2 2 6 23 23 23 40 40 41 24 24 24 43 43 44 1 2 3 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 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 23 24 21 12 27 27 11 12 12 15 16 16 8 13 13 8 14 14 7 8 8 18 28 28 18 29 29 19 30 30 20 31 31 19 20 20 14 32 32 17 33 33 17 34 34 22 35 36 35 36 36 37 38 39 38 39 39 5 25 25 6 26 26 40 41 42 41 42 42 43 44 45 44 45 45 119.1989 119.2377 117.7067 128.7572 116.0813 115.1529 116.6395 121.1987 121.6528 117.4845 123.2216 119.2935 120.1592 117.3567 122.4047 120.0863 117.3099 122.5025 125.533 120.3223 114.1447 119.1641 119.2144 121.6211 119.0862 119.298 121.615 120.9639 119.6913 119.3448 119.6897 119.4691 120.8411 124.6841 115.7089 119.6069 120.1798 119.9107 119.9079 119.5497 119.0568 121.3934 120.8962 120.5922 118.5116 106.8699 109.4441 109.5223 111.2582 111.2329 108.4872 110.6523 110.6205 110.1139 108.3068 108.5456 108.5348 123.0128 109.2556 127.73 123.065 109.4674 127.4636 109.2297 109.8607 110.5418 109.4128 107.2918 110.4536 109.1922 109.8201 110.6141 109.298 107.3678 110.4974 -DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 23 23 10 10 24 24 11 11 21 21 17 17 17 12 12 27 27 9 9 27 27 11 11 12 12 10 10 12 12 10 10 11 11 7 7 16 16 7 7 15 15 1 1 8 8 2 2 8 8 10 10 28 28 11 11 29 29 9 9 30 30 9 9 31 31 3 3 20 20 3 3 19 19 3 3 3 35 35 35 36 36 36 1 1 1 5 5 5 2 2 2 6 6 1 1 1 1 2 2 2 2 3 3 3 3 3 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 24 24 24 24 24 10 10 23 23 11 11 24 24 17 17 21 21 21 9 9 9 9 12 12 12 12 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 26 26 26 26 26 8 13 5 25 8 14 6 26 19 20 22 35 36 15 16 15 16 4 8 4 8 1 13 1 13 2 14 2 14 4 7 4 7 19 30 19 30 20 31 20 31 18 28 18 28 18 29 18 29 14 32 14 32 13 32 13 32 17 33 17 33 17 34 17 34 15 33 15 33 16 34 16 34 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 43 44 45 43 44 69.7253 -113.436 2.8307 -176.7377 -75.144 108.4237 -0.8539 178.4666 -0.0554 -179.9723 -179.914 59.4991 -59.3136 -178.9419 1.2571 -0.0654 -179.8665 0.3701 -179.6822 -178.515 1.4327 178.0866 1.4124 6.1409 -170.5333 -177.7209 -1.4799 -5.8146 170.4264 78.5297 -101.4209 -93.01 87.0393 -179.7877 0.2759 0.0214 -179.915 179.7388 -0.3908 -0.0588 179.8117 -176.9766 2.8014 -0.2142 179.5638 176.6854 -2.9807 0.3458 -179.3203 -0.9933 179.4832 179.2343 -0.2892 0.9298 -179.5467 -179.4121 0.1114 0.0678 -179.8404 -179.9956 0.0963 0.0069 -179.9982 -179.8617 0.1332 179.9671 -0.127 -0.1191 179.7869 -179.996 0.009 0.0826 -179.9124 60.0126 -60.0192 -179.9864 179.4342 59.4023 -60.5648 -59.4894 -179.5213 60.5115 68.8548 -171.1272 -48.9776 -110.6876 9.3304 131.48 -69.9977 170.1728 47.9475 109.2849 -10.5446 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-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 = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 338.20639999999975 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4.368846 1.411691 1.411267 7.431724 7.425362 9.447248 0.000000 6.865558 6.572102 2.499786 5.414599 5.494895 5.314993 3.735972 6.171398 2.460169 7.016567 6.876907 4.978173 8.305830 8.187343 1.409876 2.839434 1.418011 8.826575 0.000000 6.579639 6.453356 2.388769 4.298062 6.024019 6.071007 3.773141 5.962141 2.446434 6.840349 6.781741 4.472423 8.225623 8.176830 2.813405 1.405566 1.417007 8.813107 2.450321 0.000000 9.515594 9.246359 1.475141 7.834519 8.191353 8.056153 6.537617 8.973193 5.154723 9.807744 9.680614 7.661582 11.137082 11.024414 4.309480 4.918436 2.464592 11.693480 2.900414 3.739857 0.000000 10.854459 10.607869 2.411060 9.047429 9.618948 9.515980 7.948720 10.367148 6.539538 11.201268 11.085037 9.000413 12.553160 12.448734 5.800575 6.105225 3.731238 13.128615 4.398777 4.790074 1.526507 0.000000 1.425686 5.532809 7.889219 3.912617 1.244496 5.350065 3.419686 3.168576 4.283369 2.463236 4.473295 3.270557 3.468642 5.119153 4.931409 5.017410 6.613322 4.705891 6.079787 6.140974 8.673331 10.027972 0.000000 5.579557 1.422262 7.721713 4.208803 5.303867 1.245940 3.251133 3.211487 4.114616 4.505703 2.464169 3.363995 5.121344 3.432417 4.605162 5.002634 6.436082 4.680258 5.779716 6.091515 8.417826 9.808056 5.848977 0.000000 2.392555 6.870708 7.986812 4.627902 2.473721 6.739117 4.445433 4.485328 4.973326 3.741923 5.852359 4.311251 4.670292 6.510853 5.592167 5.420675 6.853488 6.005747 6.508445 6.353871 8.791659 10.026917 1.507912 7.206195 0.000000 6.915959 2.392846 7.714415 4.972104 6.674363 2.472093 4.237146 4.522684 4.735311 5.882817 3.746442 4.397615 6.514757 4.642352 5.146608 5.371536 6.573310 5.984969 6.070489 6.253283 8.393753 9.675824 7.193845 1.507808 8.474465 0.000000 3.708766 3.397482 6.167360 3.221637 2.661638 2.396046 1.026457 2.484362 2.090494 3.343966 3.175650 2.040789 4.479195 4.354342 2.552421 3.394173 4.772656 4.894421 3.960003 4.536845 6.854061 8.329094 3.355708 3.016237 4.565022 4.190798 0.000000 2.617352 5.331086 10.957851 5.277650 4.041459 6.004050 5.520087 3.450560 6.850224 2.162470 3.898263 4.720262 1.093531 3.447832 7.674245 7.595506 9.590308 2.192586 9.017356 8.942718 11.813844 13.219044 3.601172 6.189948 4.575718 7.599542 5.294728 0.000000 5.329126 2.620561 10.814678 5.396876 5.999073 3.954486 5.401567 3.451288 6.725492 3.900065 2.163787 4.726019 3.447948 1.093615 7.478417 7.535083 9.447872 2.192208 8.822600 8.862525 11.624345 13.042127 6.187540 3.539040 7.595418 4.522569 5.106396 4.369514 0.000000 5.632844 5.263434 4.661054 4.906210 3.953590 3.598594 2.636602 4.782171 2.179799 5.561037 5.379131 4.014429 6.694692 6.543265 1.096812 3.446191 3.435062 7.127116 2.169421 3.910216 4.963343 6.487731 4.836765 4.394901 5.658491 5.086855 2.308107 7.415283 7.171172 0.000000 5.004444 5.012260 4.565430 2.229629 5.153887 5.326000 2.752044 4.302699 2.178828 5.171133 5.175900 2.788192 6.528776 6.533076 3.438627 1.091457 3.447661 7.109500 3.930860 2.177119 5.881630 6.966240 4.984189 5.102572 5.348065 5.480044 3.761630 7.263972 7.270470 4.345396 0.000000 4.596067 4.598646 11.930197 6.098334 5.647580 5.587512 6.267097 3.947917 7.691053 3.424062 3.423379 5.461756 2.175152 2.174741 8.475585 8.519622 10.528781 1.094379 9.877014 9.907116 12.754626 14.199391 5.579375 5.540238 6.820592 6.786054 5.927292 2.530804 2.530274 8.117462 8.193227 0.000000 7.650478 7.314417 2.795548 6.440609 6.037737 5.787002 4.592919 6.985593 3.441549 7.791760 7.631098 5.904202 9.026252 8.886843 2.163665 3.932862 2.195990 9.520874 1.093618 3.451593 2.599833 4.115829 6.752637 6.383669 7.174961 6.640154 4.628858 9.714674 9.483498 2.478530 5.024224 10.540031 0.000000 7.227555 7.158570 2.566570 4.751500 6.905321 7.010922 4.676032 6.692915 3.444432 7.547174 7.515905 5.171285 8.934973 8.908660 3.907590 2.176899 2.164708 9.539134 3.432955 1.094360 4.038430 4.779016 6.882436 6.908166 6.953260 6.958799 5.516899 9.631521 9.587712 5.004378 2.522063 10.631152 4.347663 0.000000 9.226553 9.405798 2.120931 7.933802 7.734047 8.078174 6.481762 8.904126 5.161125 9.612954 9.696559 7.662023 10.922871 10.998675 4.188151 5.107147 2.749192 11.560671 2.841383 4.070419 1.110019 2.188855 8.254912 8.580527 8.296995 8.734686 6.702716 11.526667 11.655569 4.710982 6.109681 12.605317 2.351930 4.504573 0.000000 9.689906 8.919472 2.121914 7.943815 8.286530 7.594904 6.479129 8.901400 5.160188 9.829278 9.465618 7.664267 11.110791 10.786205 4.186703 5.107322 2.749089 11.547088 2.840496 4.071150 1.110006 2.188526 8.884180 7.965758 9.179272 7.832566 6.699125 11.849166 11.301807 4.709301 6.110905 12.588698 2.352442 4.506196 1.801570 0.000000 11.249743 10.627814 2.663620 9.148169 10.157680 9.676703 8.206453 10.586486 6.795428 11.514045 11.221794 9.187016 12.868172 12.603915 6.179582 6.234717 4.000173 13.369028 4.820779 4.888247 2.176140 1.103323 10.535212 9.842211 10.598776 9.552699 8.652032 13.590402 13.141218 6.930581 7.018526 14.445093 4.662895 4.732656 3.105741 2.534409 0.000000 10.856429 11.036533 2.663198 9.140111 9.715576 10.057787 8.208773 10.589085 6.796406 11.331578 11.416167 9.185557 12.707720 12.785179 6.180567 6.235102 4.000529 13.380939 4.821236 4.888240 2.175740 1.103326 10.014364 10.342706 9.850450 10.300308 8.654903 13.312467 13.444751 6.931563 7.018132 14.459719 4.662276 4.731970 2.533767 3.105229 1.788683 0.000000 11.627352 11.348900 3.383942 9.967510 10.233794 10.087770 8.704989 11.142194 7.325494 11.962581 11.830745 9.830385 13.288581 13.169033 6.436110 7.032770 4.599619 13.848942 5.028956 5.770486 2.170796 1.105299 10.727255 10.460722 10.739789 10.321979 8.988282 13.944955 13.741742 6.989945 7.944623 14.904190 4.525686 5.843665 2.534535 2.533805 1.792973 1.792854 0.000000 2.715006 6.865206 7.397873 4.123307 3.117134 6.907794 4.288986 4.567804 4.624516 4.043273 5.980210 4.080897 5.133996 6.788918 5.393654 4.793984 6.319095 6.424372 6.193664 5.670989 8.327657 9.485467 2.142770 7.238625 1.104708 8.385026 4.650112 5.161086 7.865821 5.673512 4.614803 7.308737 6.961006 6.146943 7.916305 8.789865 10.000683 9.248355 10.270705 0.000000 3.340702 7.536263 7.820596 5.415407 2.648504 7.085450 4.845270 5.242848 5.185975 4.584472 6.579313 4.994623 5.487207 7.262638 5.541441 5.709913 6.767825 6.787044 6.334645 6.475156 8.474703 9.694212 2.146779 7.695102 1.099326 8.954243 4.854927 5.375854 8.326531 5.533792 5.823732 7.585567 6.866708 7.119476 7.861310 8.893571 10.361296 9.496755 10.326809 1.798940 0.000000 2.578008 7.425814 9.039076 5.242100 3.230566 7.489547 5.348335 4.968147 5.985906 3.973324 6.281916 5.014948 4.640108 6.752047 6.666325 6.382719 7.917810 6.041376 7.604606 7.350144 9.869816 11.079523 2.157731 7.907105 1.102441 9.217752 5.452192 4.305421 7.842291 6.708115 6.193715 6.734599 8.276844 7.888597 9.371596 10.274814 11.646803 10.864495 11.801268 1.777570 1.808568 0.000000 6.913938 2.725548 7.028672 4.492318 6.794785 3.107901 4.034011 4.608303 4.309943 6.020343 4.065160 4.154967 6.816073 5.141329 4.861728 4.683378 5.941073 6.438051 5.656480 5.494431 7.828239 9.036596 7.198195 2.142252 8.356108 1.104780 4.246048 7.894353 5.153838 5.038636 4.726143 7.315997 6.330877 6.094449 8.260921 7.332186 8.842157 9.621195 9.754520 8.124589 8.859801 9.130538 0.000000 7.604882 3.338406 7.603822 5.789183 7.049174 2.645353 4.688793 5.294826 5.006911 6.620693 4.584386 5.118735 7.261403 5.436830 5.117559 5.737998 6.542822 6.745960 5.918120 6.453530 8.105367 9.381605 7.714379 2.146219 8.994650 1.099385 4.510113 8.325389 5.286757 4.946428 6.030891 7.521041 6.324314 7.213414 8.449352 7.426071 9.263914 10.097023 9.932134 8.948004 9.361715 9.800315 1.797770 0.000000 7.441065 2.574023 8.729357 5.537464 7.431170 3.235802 5.123632 4.981610 5.728712 6.289560 3.968260 5.061205 6.740543 4.609881 6.225319 6.287165 7.607224 6.013558 7.158487 7.204014 9.441288 10.688594 7.880708 2.158419 9.194680 1.102268 5.085810 7.830030 4.257492 6.159694 6.266744 6.696419 7.739334 7.839792 9.814290 8.871938 10.512894 11.314095 11.345342 9.116682 9.749490 9.858276 1.778356 1.808954 0.000000 0.3361054 0.1099120 0.0916488 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= 283 284 284 285 285 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 18915 NPrTT= 97623 LenC2= 15397 LenP2D= 47067. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 4.93D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 284 284 284 284 284 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1239.37219351435 -1239.11403186929 0.258161645067 -1239.71792151893 -0.603889649645 -1239.83292743995 -0.115005921023 -1239.94195000130 -0.109022561344 -1239.95248697296 -0.010536971665 -1239.95381026885 -0.001323295884 -1239.95406308695 -0.000252818103 -1239.95409577828 -0.000032691329 -1239.95434297698 -0.000247198697 -1239.95434913623 -0.000006159258 -1239.95434616736 0.000002968879 -1239.95435001177 -0.000003844414 -1239.95435017124 -0.000000159473 -1239.95435017633 -0.000000005083 -1239.95435017657 -0.000000000247 -1239.95435017657 0.000000000008 -1239.95435017662 -0.000000000055 -1239.95435018 18 1.235983655025e+03 -7.528820074215e+03 2.737432460156e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288628 IEndB= 288628 NGot= 939524096 MDV= 939341211 LenX= 939341211 LenY= 939251966 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. 1.53428336e-01 3.24410514e-01 9.83847788e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 8 8 8 8 8 7 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 0.015803031 -0.028545650 -0.004671088 0.019764633 0.025531013 -0.005206424 0.018779552 -0.003861232 -0.029538613 0.013143948 -0.001377974 -0.040465074 -0.003014193 0.024267891 0.024094471 -0.006538781 -0.022792969 0.024526627 -0.011211628 0.000739141 0.000670770 -0.003740663 -0.000692589 0.014015085 -0.036485345 0.002140245 -0.007528316 -0.031060856 0.037573250 0.000362893 -0.035825797 -0.032273267 0.000770811 0.024079507 -0.000028219 0.022706742 -0.009237700 -0.008111611 0.000904760 -0.007771048 0.009549508 0.000643853 0.008184208 -0.000740711 0.014543944 0.024807334 -0.002475324 -0.025946562 -0.007479058 -0.000530002 0.007053016 -0.005578185 0.000302211 0.000401130 -0.009660607 -0.000243294 0.017118506 0.003098347 -0.001915267 -0.008440317 0.018731280 0.007687366 0.013788521 0.004231071 -0.003786789 -0.008380077 0.014247234 -0.035873117 -0.011883166 0.019116082 0.032902548 -0.012215804 0.000758179 -0.000952093 0.004230804 0.001401185 0.000744993 0.004066686 -0.006962589 0.000302670 0.004740788 -0.000943526 -0.006153206 0.000383579 0.000044289 0.006194810 0.000250213 -0.004172429 0.000119074 0.005268671 -0.011963044 0.000805342 -0.000244843 -0.005290757 0.000397897 0.001738862 0.005107196 -0.000117571 0.002635132 0.004297487 -0.000059927 -0.003410766 0.000184443 -0.004207659 0.009214138 -0.008361882 0.002777583 0.003958223 -0.001176675 0.005130768 -0.003232438 0.004242563 -0.004663034 -0.001352793 0.003674168 0.002472418 0.005601014 0.002009757 -0.002068081 -0.007741900 0.001567815 -0.000813073 0.003868628 -0.002594675 -0.004733535 -0.006663265 0.002200510 0.001670168 -0.007854205 0.001585279 0.000680929 0.003865651 -0.001989660 0.005026367 -0.006647866 0.040465074 0.012942190 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1239.99090923691 -1239.99089053307 0.000018703841 -1239.99095545668 -0.000064923613 -1239.99095978392 -0.000004327238 -1239.99095665065 0.000003133272 -1239.99096012539 -0.000003474737 -1239.99096025430 -0.000000128917 -1239.99096025503 -0.000000000726 -1239.99096025509 -0.000000000060 -1239.99096025523 -0.000000000135 -1239.99096026 10 1.234183238533e+03 -7.467016377810e+03 2.707937646778e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288628 IEndB= 288628 NGot= 939524096 MDV= 939341211 LenX= 939341211 LenY= 939251966 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. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.823612 -18.820539 -18.786880 -18.779873 -18.776824 -18.741259 -14.040566 -10.050242 -10.046674 -10.012021 -9.987231 -9.986517 -9.960404 -9.956126 -9.947981 -9.940726 -9.929666 -9.926319 -9.925797 -9.917758 -9.915057 -9.910465 -9.908229 -9.901141 -9.900637 -9.893649 -1.026805 -1.023669 -0.962791 -0.956452 -0.953482 -0.950735 -0.863217 -0.802448 -0.771675 -0.723156 -0.719297 -0.705718 -0.694671 -0.679066 -0.677659 -0.663382 -0.608877 -0.592005 -0.588055 -0.566996 -0.556063 -0.543279 -0.513054 -0.509205 -0.493677 -0.479817 -0.465716 -0.461056 -0.448844 -0.444576 -0.435605 -0.429025 -0.425526 -0.421892 -0.420006 -0.412911 -0.411390 -0.395310 -0.378937 -0.378067 -0.375474 -0.373855 -0.372298 -0.368689 -0.362006 -0.359702 -0.352806 -0.349793 -0.348668 -0.342828 -0.340490 -0.335040 -0.333925 -0.321903 -0.317674 -0.313665 -0.287785 -0.283918 -0.279415 -0.277667 -0.251345 -0.245941 -0.244434 -0.239336 -0.230229 -0.227165 -0.206779 -0.177300 -0.067828 -0.065579 -0.059724 -0.050553 -0.046169 -0.037816 0.003843 0.039084 0.056306 0.069159 0.072470 0.077675 0.086647 0.091358 0.096452 0.106705 0.110808 0.113764 0.115281 0.124063 0.127587 0.131225 0.136534 0.143982 0.150682 0.151872 0.156132 0.159787 0.162107 0.163235 0.165153 0.166841 0.169998 0.179663 0.180970 0.181927 0.183436 0.186354 0.196698 0.203760 0.205683 0.221134 0.226552 0.231288 0.234424 0.245621 0.251036 0.258126 0.260079 0.264875 0.267995 0.269053 0.270196 0.270915 0.280074 0.283453 0.296149 0.297185 0.300792 0.306916 0.308908 0.312801 0.319935 0.323640 0.337958 0.340392 0.342033 0.348158 0.352404 0.362740 0.366268 0.367791 0.371774 0.375537 0.380298 0.381610 0.389600 0.394453 0.402137 0.404868 0.408011 0.410120 0.413525 0.425230 0.432094 0.435586 0.444236 0.449838 0.459462 0.470162 0.476449 0.482946 0.486069 0.486802 0.501309 0.515929 0.521932 0.531342 0.546725 0.551383 0.555207 0.563182 0.582718 0.598636 0.601852 0.618052 0.625882 0.635620 0.637300 0.641904 0.647346 0.664083 0.665348 0.682651 0.693352 0.717243 0.730324 0.735602 0.754690 0.792199 0.805893 0.817753 0.821441 0.827978 0.839040 0.849669 0.854246 0.856378 0.863856 0.881911 0.900776 0.912605 0.921972 0.926176 0.928408 0.931000 0.941022 0.949716 0.957436 0.975893 0.991324 0.998854 1.007368 1.013201 1.034730 1.036482 1.042659 1.048389 1.060183 1.068695 1.075505 1.077728 1.079406 1.086018 1.090937 1.123197 1.124440 1.133985 1.164957 1.171106 1.189658 1.225259 1.234418 1.277392 1.280666 1.295031 1.304515 1.338682 1.398787 1.429697 1.456808 1.527786 1.665836 1.673402 1.698650 1.761814 1.781041 1.809404 22.269892 22.316695 22.358745 22.377835 22.499601 22.533212 22.542503 22.550795 22.569255 22.578412 22.600167 22.603042 22.626802 22.630438 22.631993 22.674797 22.716183 22.774063 22.778847 31.528133 41.511833 41.518986 41.524779 41.543523 41.568845 41.580184 29.114938 29.114940 29.116103 29.116636 29.116620 29.117065 22.043539 15.958286 15.958265 15.956025 15.955696 15.955651 15.956935 15.959611 15.956658 15.951749 15.955799 15.954156 15.954121 15.954702 15.954723 15.954506 15.954763 15.954310 15.954584 15.956378 2.492093 2.496950 2.524403 2.697286 2.746811 2.627083 2.131015 1.621588 1.590596 1.695183 1.642846 1.581647 1.591568 1.605072 1.638797 1.743219 1.747202 1.732005 1.595283 1.614600 1.539717 1.646608 1.585272 1.845912 1.380299 1.410325 1.588306 1.475703 1.678070 1.613782 1.647103 1.031130 1.325735 1.776966 1.790927 1.442751 1.516107 1.300665 1.325356 1.292487 1.329888 1.465132 1.275867 1.696467 1.656456 1.472542 1.696377 1.545094 1.362460 1.516699 1.422887 1.811218 1.727053 1.781036 1.219514 1.499768 1.620331 2.240934 2.332296 2.048700 2.187250 2.352158 1.562814 1.933249 1.783296 1.152209 2.359937 1.814762 2.041977 1.945508 1.900080 1.907232 1.905751 1.405136 1.968117 2.388223 2.002440 1.887260 2.148691 1.476409 1.293941 1.204001 1.329952 1.733199 1.800871 1.264202 1.598073 1.247797 1.116086 1.094274 1.315004 1.625910 1.382202 1.548841 1.582690 1.295700 1.201205 1.174295 1.414447 1.369259 1.632275 2.204195 1.425465 2.062031 1.111726 1.585532 1.320934 1.824222 1.271197 1.304963 1.477357 1.367821 1.419305 1.401615 1.505225 1.354525 1.700008 1.188112 1.634939 1.385208 1.296106 1.674829 1.463644 1.523293 1.613316 1.434207 1.663226 1.438921 1.446984 2.080128 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0.77925 0.10038 0.12900 0.23525 1.17436 0.81405 0.75141 0.56191 0.89904 0.94693 0.77997 0.08436 0.14112 0.23411 1.17434 0.81405 0.74558 0.57923 0.91943 0.78257 0.92191 0.14529 0.25068 0.12082 1.17436 0.81408 0.75182 0.54928 0.92803 0.76096 0.93395 0.04160 0.24085 0.13407 1.17445 0.81405 0.77545 0.30244 0.76375 0.81441 0.95578 -0.04114 0.19970 -0.10028 1.17441 0.81415 0.75642 0.52831 0.93808 0.90654 0.76060 0.13620 -0.06911 0.23266 1.17431 0.81415 0.74632 0.52247 0.91923 0.80251 0.91708 0.03077 0.28420 0.11945 1.17434 0.81408 0.74799 0.56708 0.92217 0.78062 0.92457 0.05575 0.25032 0.13788 1.17442 0.81422 0.74744 0.60785 0.83739 0.96106 0.78189 0.04984 0.17689 0.09342 1.17422 0.81433 0.72527 0.69037 0.86189 0.93682 0.92006 0.12511 0.23754 0.19927 1.17474 0.81397 0.81635 0.24186 0.74347 0.87427 0.78970 0.11942 0.07420 0.08904 1.17474 0.81396 0.81673 0.24110 0.74992 0.86435 0.79217 0.11772 0.07873 0.08364 1.17416 0.81433 0.72745 0.71583 0.93616 0.86628 0.94707 0.20089 0.14748 0.21407 1.17416 0.81433 0.72749 0.71567 0.92979 0.87118 0.94876 0.19696 0.15115 0.21341 0.48399 0.14953 0.51072 0.23267 0.51075 0.23356 0.51378 0.24899 0.50612 0.18662 0.51428 0.24752 0.51632 0.23778 0.51157 0.23841 0.51466 0.27835 0.51470 0.27893 0.50842 0.25947 0.50841 0.25926 0.50769 0.28586 0.50000 0.23322 0.50494 0.24758 0.50294 0.24552 0.49997 0.23385 0.50482 0.24700 0.50293 0.24460 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 O O O O O O N 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 -0.284590 -0.283887 -0.264626 -0.227905 -0.220679 -0.233018 -0.438966 -0.011268 0.497739 0.310344 0.305738 0.071372 -0.396205 -0.387270 -0.453912 -0.328994 0.341383 -0.178266 -0.330497 -0.374795 -0.244410 -0.684872 0.262996 0.266942 -0.743718 -0.742897 0.366485 0.256606 0.255691 0.237225 0.307259 0.238194 0.245899 0.250019 0.206991 0.206372 0.232116 0.232336 0.206448 0.266779 0.247475 0.251536 0.266177 0.248180 0.252472 0.00000 1.26870471e-01 2.13976048e-01 1.00142118e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3225 0.5439 2.5454 2.6227 -117.3583 -127.9432 -163.4967 1.0135 6.1336 0.4598 18.9078 8.3229 -27.2306 1.0135 6.1336 0.4598 -28.3538 -17.7416 -16.5803 -52.2530 1.9999 75.0759 34.8628 -5.5850 -9.0785 3.1668 -9556.1301 -2666.0925 -910.4360 -24.3833 224.1844 -38.8804 -33.7142 -56.8100 -40.0334 -2365.3252 -2054.3332 -735.8138 -2.3693 -36.7432 -15.6551 0 -1239.9909603 7.136E-9 1.082E-4 14.0574562,6.1878559,-20.2453122,0.7535073,4.5601726,0.3418298 C01 [X(C19H19N1O6)] 0.1268705 0.213976 1.0014212 @ -0.000086403 -0.000116314 -0.000235332 0.000258499 0.000170078 -0.000318645 0.000088162 0.000092389 -0.000189229 0.000051966 -0.000019715 0.000427308 -0.000032973 -0.000010059 -0.000064323 0.000028518 -0.000114654 -0.000009428 -0.000063609 0.000181944 -0.000020270 -0.000049271 0.000177588 -0.000103211 0.000003218 0.000036214 0.000049647 0.000041071 0.000061276 -0.000021597 -0.000040013 -0.000242514 0.000311401 -0.000082700 -0.000220629 -0.000400809 0.000017525 0.000084212 0.000038676 0.000074241 -0.000022485 0.000118056 0.000135627 -0.000017098 0.000015626 0.000041165 -0.000052563 0.000033153 -0.000165760 -0.000092798 0.000079392 -0.000074129 -0.000028967 -0.000044800 -0.000046698 0.000021443 0.000041963 -0.000077676 0.000086998 -0.000000940 0.000100429 -0.000088908 0.000287648 -0.000078770 -0.000071778 -0.000001454 0.000248596 0.000149877 0.000183516 0.000035097 -0.000029951 0.000092950 -0.000049942 0.000048480 0.000187033 -0.000145096 -0.000034538 0.000221025 0.000046726 -0.000048850 0.000056845 -0.000007303 0.000012594 0.000003900 -0.000016899 -0.000013681 -0.000025639 -0.000030563 0.000006273 -0.000013454 -0.000050154 -0.000012117 -0.000048527 0.000004928 -0.000002689 0.000004183 -0.000018907 0.000039049 -0.000043303 0.000024216 -0.000013630 0.000018946 0.000042820 0.000021816 -0.000070182 -0.000048893 0.000023077 -0.000082310 -0.000013291 -0.000006843 0.000014716 0.000022733 0.000019807 0.000001153 -0.000012950 0.000001799 -0.000038070 0.000006135 0.000007462 -0.000059931 -0.000083941 0.000065184 -0.000060166 0.000000637 -0.000056118 -0.000044735 0.000031137 0.000042130 -0.000091154 -0.000069777 -0.000080966 -0.000104905 0.000042273 0.000048178 -0.000094724 338.20639999999975 AuxInfo=1/0/N:22,25,26,21,18,13,14,15,16,19,20,23,24,9,17,10,11,8,12,7,5,6,4,3,1,2/E:(2,3)(6,7)(8,9)(10,11)(12,13)(16,17)(21,22)(25,26)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1,23.1/rA:45OOOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s1s8;s2s8;s4s7s8;s10;s11;s9;s9;s3;s13s14;s15s17;s16s17;s3;s21;s1s5;s2s6;s23;s24;s7;s13;s14;s15;s16;s18;s19;s20;s21;s21;s22;s22;s22;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000178971 EM64L-G09RevD.01 12-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C19H19NO6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 338.20639999999975 0 1 AuxInfo=1/0/N:22,25,26,21,18,13,14,15,16,19,20,23,24,9,17,10,11,8,12,7,5,6,4,3,1,2/E:(2,3)(6,7)(8,9)(10,11)(12,13)(16,17)(21,22)(25,26)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1,23.1/rA:45OOOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s1s8;s2s8;s4s7s8;s10;s11;s9;s9;s3;s13s14;s15s17;s16s17;s3;s21;s1s5;s2s6;s23;s24;s7;s13;s14;s15;s16;s18;s19;s20;s21;s21;s22;s22;s22;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17980.inp" -scrdir="/scratch/" chk=000178971-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 000178971 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 16 16 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 2 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 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| 0.000388 0.000106 0.157831 0.025696 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.482279e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2284.9045497344 298 700 298 94 94 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 45 45 45 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 0 338.20639999999975 AuxInfo=1/0/N:22,25,26,21,18,13,14,15,16,19,20,23,24,9,17,10,11,8,12,7,5,6,4,3,1,2/E:(2,3)(6,7)(8,9)(10,11)(12,13)(16,17)(21,22)(25,26)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1,23.1/rA:45OOOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s1s8;s2s8;s4s7s8;s10;s11;s9;s9;s3;s13s14;s15s17;s16s17;s3;s21;s1s5;s2s6;s23;s24;s7;s13;s14;s15;s16;s18;s19;s20;s21;s21;s22;s22;s22;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.932151 0.000000 8.589520 8.379810 0.000000 3.379580 3.583566 6.637516 0.000000 2.348335 5.263773 7.566732 4.280611 0.000000 5.342313 2.347089 7.512074 4.559724 4.587166 0.000000 3.628462 3.420029 5.663997 2.357319 3.059782 2.993595 0.000000 2.466624 2.468191 8.043273 2.427613 3.197920 3.265285 2.440164 0.000000 4.722375 4.513674 4.239444 3.011799 3.926219 3.869698 1.424942 3.827991 0.000000 1.430210 3.734024 8.898910 3.247545 2.809487 4.378056 3.409965 1.415709 4.747246 0.000000 3.730728 1.434139 8.800644 3.353956 4.325377 2.810224 3.301734 1.414622 4.646308 2.408589 0.000000 2.928134 2.937189 6.634892 1.269859 3.335681 3.472502 1.380735 1.524945 2.529871 2.562483 2.567237 0.000000 2.423511 4.237726 10.267385 4.500708 3.752853 5.013113 4.697106 2.473369 6.079029 1.406716 2.805057 3.863525 0.000000 4.235688 2.426601 10.181762 4.579684 5.008405 3.700535 4.618963 2.473911 6.000231 2.806759 1.407100 3.867545 2.446964 0.000000 5.645955 5.339807 3.761965 4.405060 4.281962 4.069440 2.429629 4.829838 1.417250 5.681304 5.533420 3.756409 6.937228 6.815837 0.000000 5.305367 5.204660 3.695756 2.942463 4.953713 5.028477 2.506102 4.572279 1.423748 5.473363 5.426306 3.071585 6.850848 6.813382 2.451574 0.000000 7.274391 7.058619 1.404254 5.372591 6.265712 6.203385 4.261977 6.653183 2.838439 7.521538 7.420203 5.269337 8.880629 8.794433 2.443449 2.455388 0.000000 3.719328 3.721755 10.847189 5.041053 4.768100 4.729240 5.186802 2.853573 6.608950 2.430469 2.429463 4.368846 1.411691 1.411267 7.431724 7.425362 9.447248 0.000000 6.865558 6.572102 2.499786 5.414598 5.494895 5.314993 3.735972 6.171398 2.460169 7.016567 6.876907 4.978173 8.305829 8.187343 1.409876 2.839433 1.418010 8.826575 0.000000 6.579639 6.453357 2.388768 4.298062 6.024019 6.071007 3.773141 5.962141 2.446435 6.840349 6.781742 4.472423 8.225623 8.176831 2.813405 1.405566 1.417006 8.813108 2.450321 0.000000 9.515594 9.246359 1.475142 7.834518 8.191353 8.056153 6.537617 8.973193 5.154723 9.807744 9.680614 7.661582 11.137082 11.024414 4.309480 4.918435 2.464592 11.693480 2.900415 3.739857 0.000000 10.854458 10.607869 2.411061 9.047429 9.618948 9.515980 7.948720 10.367148 6.539539 11.201268 11.085038 9.000413 12.553160 12.448735 5.800575 6.105224 3.731238 13.128615 4.398777 4.790074 1.526507 0.000000 1.425686 5.532809 7.889218 3.912617 1.244496 5.350066 3.419686 3.168577 4.283368 2.463237 4.473295 3.270557 3.468643 5.119153 4.931410 5.017411 6.613322 4.705891 6.079787 6.140974 8.673331 10.027972 0.000000 5.579557 1.422262 7.721714 4.208803 5.303867 1.245940 3.251133 3.211486 4.114616 4.505703 2.464169 3.363995 5.121344 3.432417 4.605162 5.002634 6.436082 4.680257 5.779716 6.091516 8.417826 9.808057 5.848978 0.000000 2.392555 6.870708 7.986811 4.627902 2.473720 6.739117 4.445433 4.485328 4.973325 3.741922 5.852359 4.311251 4.670292 6.510853 5.592167 5.420675 6.853488 6.005747 6.508445 6.353871 8.791660 10.026918 1.507911 7.206195 0.000000 6.915958 2.392846 7.714415 4.972103 6.674362 2.472093 4.237145 4.522683 4.735311 5.882817 3.746441 4.397614 6.514756 4.642352 5.146608 5.371536 6.573310 5.984969 6.070489 6.253283 8.393753 9.675824 7.193845 1.507808 8.474465 0.000000 3.708765 3.397482 6.167360 3.221637 2.661638 2.396046 1.026457 2.484362 2.090494 3.343966 3.175650 2.040789 4.479194 4.354343 2.552422 3.394173 4.772656 4.894421 3.960003 4.536846 6.854061 8.329094 3.355707 3.016237 4.565022 4.190798 0.000000 2.617353 5.331087 10.957851 5.277651 4.041459 6.004050 5.520087 3.450561 6.850224 2.162471 3.898264 4.720262 1.093532 3.447833 7.674246 7.595507 9.590308 2.192587 9.017356 8.942719 11.813844 13.219044 3.601173 6.189948 4.575717 7.599542 5.294728 0.000000 5.329126 2.620561 10.814678 5.396876 5.999073 3.954486 5.401566 3.451287 6.725491 3.900065 2.163787 4.726019 3.447947 1.093615 7.478417 7.535083 9.447871 2.192208 8.822600 8.862525 11.624344 13.042127 6.187540 3.539040 7.595417 4.522568 5.106395 4.369514 0.000000 5.632844 5.263434 4.661054 4.906209 3.953590 3.598594 2.636602 4.782171 2.179798 5.561037 5.379131 4.014429 6.694692 6.543265 1.096812 3.446190 3.435061 7.127116 2.169421 3.910216 4.963342 6.487730 4.836765 4.394901 5.658492 5.086854 2.308107 7.415284 7.171172 0.000000 5.004444 5.012261 4.565429 2.229628 5.153887 5.326000 2.752044 4.302699 2.178828 5.171133 5.175900 2.788193 6.528775 6.533076 3.438627 1.091458 3.447660 7.109500 3.930860 2.177120 5.881630 6.966240 4.984189 5.102573 5.348065 5.480044 3.761631 7.263972 7.270469 4.345395 0.000000 4.596067 4.598646 11.930196 6.098334 5.647581 5.587512 6.267096 3.947917 7.691053 3.424062 3.423379 5.461755 2.175152 2.174741 8.475586 8.519623 10.528780 1.094379 9.877014 9.907116 12.754626 14.199391 5.579375 5.540238 6.820591 6.786054 5.927292 2.530804 2.530274 8.117463 8.193227 0.000000 7.650477 7.314417 2.795548 6.440608 6.037736 5.787002 4.592919 6.985592 3.441549 7.791759 7.631097 5.904202 9.026251 8.886844 2.163664 3.932861 2.195990 9.520874 1.093617 3.451593 2.599833 4.115829 6.752636 6.383669 7.174960 6.640154 4.628858 9.714674 9.483497 2.478529 5.024224 10.540030 0.000000 7.227555 7.158570 2.566569 4.751500 6.905321 7.010922 4.676032 6.692915 3.444433 7.547174 7.515904 5.171285 8.934972 8.908660 3.907590 2.176899 2.164708 9.539134 3.432955 1.094360 4.038430 4.779016 6.882436 6.908166 6.953260 6.958798 5.516899 9.631521 9.587712 5.004377 2.522063 10.631152 4.347663 0.000000 9.226553 9.405798 2.120932 7.933802 7.734048 8.078174 6.481763 8.904126 5.161126 9.612954 9.696560 7.662024 10.922871 10.998676 4.188151 5.107147 2.749193 11.560672 2.841384 4.070420 1.110019 2.188854 8.254913 8.580528 8.296996 8.734686 6.702716 11.526668 11.655569 4.710982 6.109682 12.605318 2.351930 4.504574 0.000000 9.689906 8.919472 2.121914 7.943815 8.286530 7.594905 6.479129 8.901400 5.160189 9.829279 9.465618 7.664267 11.110791 10.786205 4.186703 5.107321 2.749090 11.547088 2.840497 4.071150 1.110006 2.188525 8.884181 7.965759 9.179272 7.832566 6.699126 11.849167 11.301807 4.709301 6.110905 12.588699 2.352443 4.506196 1.801569 0.000000 11.249742 10.627814 2.663620 9.148168 10.157680 9.676703 8.206453 10.586485 6.795428 11.514045 11.221794 9.187015 12.868171 12.603915 6.179582 6.234716 4.000173 13.369028 4.820779 4.888246 2.176140 1.103323 10.535212 9.842210 10.598776 9.552698 8.652032 13.590402 13.141218 6.930580 7.018526 14.445092 4.662895 4.732656 3.105741 2.534409 0.000000 10.856429 11.036533 2.663198 9.140111 9.715576 10.057788 8.208774 10.589085 6.796406 11.331578 11.416167 9.185558 12.707719 12.785179 6.180566 6.235101 4.000529 13.380939 4.821236 4.888240 2.175740 1.103326 10.014364 10.342706 9.850451 10.300308 8.654903 13.312468 13.444750 6.931563 7.018132 14.459719 4.662276 4.731970 2.533766 3.105229 1.788683 0.000000 11.627352 11.348901 3.383943 9.967510 10.233794 10.087770 8.704989 11.142194 7.325494 11.962581 11.830745 9.830385 13.288581 13.169033 6.436109 7.032769 4.599620 13.848942 5.028957 5.770486 2.170796 1.105299 10.727254 10.460723 10.739789 10.321980 8.988282 13.944956 13.741742 6.989944 7.944624 14.904190 4.525687 5.843665 2.534535 2.533805 1.792975 1.792854 0.000000 2.715005 6.865207 7.397872 4.123308 3.117133 6.907794 4.288986 4.567804 4.624516 4.043273 5.980209 4.080897 5.133995 6.788919 5.393654 4.793984 6.319096 6.424372 6.193664 5.670989 8.327657 9.485468 2.142770 7.238625 1.104708 8.385026 4.650112 5.161086 7.865820 5.673512 4.614803 7.308736 6.961005 6.146943 7.916306 8.789865 10.000683 9.248356 10.270705 0.000000 3.340702 7.536263 7.820596 5.415407 2.648503 7.085450 4.845271 5.242849 5.185975 4.584472 6.579314 4.994623 5.487208 7.262638 5.541441 5.709914 6.767825 6.787045 6.334645 6.475156 8.474703 9.694212 2.146779 7.695102 1.099327 8.954243 4.854927 5.375854 8.326531 5.533793 5.823732 7.585567 6.866708 7.119476 7.861311 8.893572 10.361295 9.496755 10.326809 1.798941 0.000000 2.578009 7.425815 9.039076 5.242100 3.230566 7.489547 5.348336 4.968148 5.985906 3.973324 6.281916 5.014948 4.640108 6.752047 6.666325 6.382720 7.917810 6.041376 7.604606 7.350145 9.869816 11.079524 2.157732 7.907105 1.102441 9.217752 5.452192 4.305421 7.842291 6.708116 6.193715 6.734599 8.276844 7.888597 9.371597 10.274814 11.646803 10.864496 11.801268 1.777570 1.808569 0.000000 6.913938 2.725548 7.028672 4.492318 6.794786 3.107902 4.034011 4.608303 4.309943 6.020343 4.065160 4.154968 6.816073 5.141329 4.861729 4.683379 5.941073 6.438051 5.656480 5.494432 7.828239 9.036597 7.198196 2.142253 8.356109 1.104780 4.246049 7.894354 5.153838 5.038636 4.726143 7.315997 6.330878 6.094449 8.260922 7.332187 8.842157 9.621195 9.754520 8.124590 8.859802 9.130539 0.000000 7.604882 3.338406 7.603822 5.789183 7.049175 2.645353 4.688793 5.294825 5.006912 6.620692 4.584386 5.118735 7.261402 5.436830 5.117559 5.737999 6.542822 6.745959 5.918121 6.453530 8.105367 9.381605 7.714380 2.146218 8.994650 1.099386 4.510113 8.325390 5.286756 4.946428 6.030891 7.521041 6.324314 7.213414 8.449353 7.426071 9.263914 10.097023 9.932134 8.948004 9.361716 9.800316 1.797770 0.000000 7.441064 2.574022 8.729357 5.537463 7.431170 3.235802 5.123631 4.981609 5.728713 6.289560 3.968260 5.061205 6.740542 4.609881 6.225319 6.287166 7.607224 6.013558 7.158487 7.204014 9.441287 10.688594 7.880708 2.158418 9.194679 1.102268 5.085810 7.830030 4.257492 6.159693 6.266744 6.696419 7.739334 7.839792 9.814290 8.871939 10.512894 11.314095 11.345342 9.116681 9.749490 9.858276 1.778356 1.808954 0.000000 C19H19NO6 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 0 338.20639999999975 AuxInfo=1/0/N:22,25,26,21,18,13,14,15,16,19,20,23,24,9,17,10,11,8,12,7,5,6,4,3,1,2/E:(2,3)(6,7)(8,9)(10,11)(12,13)(16,17)(21,22)(25,26)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1,23.1/rA:45OOOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s1s8;s2s8;s4s7s8;s10;s11;s9;s9;s3;s13s14;s15s17;s16s17;s3;s21;s1s5;s2s6;s23;s24;s7;s13;s14;s15;s16;s18;s19;s20;s21;s21;s22;s22;s22;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3361054 0.1099120 0.0916488 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= 18915 NPrTT= 97623 LenC2= 15397 LenP2D= 47067. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 4.93D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 284 284 284 284 284 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1239.43090086707 -1239.07312171043 0.357779156640 -1239.72388412698 -0.650762416550 -1239.85993676587 -0.136052638898 -1239.97823471302 -0.118297947143 -1239.98748563946 -0.009250926443 -1239.99039825787 -0.002912618412 -1239.99082433686 -0.000426078985 -1239.99087892619 -0.000054589338 -1239.99088601835 -0.000007092154 -1239.99098784388 -0.000101825530 -1239.99099253886 -0.000004694984 -1239.99098964179 0.000002897076 -1239.99099302253 -0.000003380744 -1239.99099314318 -0.000000120650 -1239.99099314601 -0.000000002832 -1239.99099314630 -0.000000000288 -1239.99099314626 0.000000000039 -1239.99099314639 -0.000000000132 -1239.99099315 19 1.234183046583e+03 -7.467015955450e+03 2.707937365986e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 289120 IEndB= 289120 NGot= 939524096 MDV= 939340719 LenX= 939340719 LenY= 939251474 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523344 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= 690000000 NMat= 138 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.92D-14 1.00D-09 XBig12= 6.55D+02 1.03D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.92D-14 1.00D-09 XBig12= 2.03D+02 2.72D+00. 135 vectors produced by pass 2 Test12= 1.92D-14 1.00D-09 XBig12= 8.47D-01 7.89D-02. 135 vectors produced by pass 3 Test12= 1.92D-14 1.00D-09 XBig12= 5.40D-04 2.08D-03. 103 vectors produced by pass 4 Test12= 1.92D-14 1.00D-09 XBig12= 9.31D-08 3.40D-05. 16 vectors produced by pass 5 Test12= 1.92D-14 1.00D-09 XBig12= 1.24D-11 4.49D-07. 3 vectors produced by pass 6 Test12= 1.92D-14 1.00D-09 XBig12= 4.01D-15 7.59D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 662 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 244.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 352.054 0.558 203.962 8.518 -4.711 176.235 563.896 -0.903 336.070 31.522 -20.436 412.493 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6879.600S 2017-09-12T19:43:24.000+02:00 -18.82361 -18.82054 -18.78688 -18.77988 -18.77683 -18.74127 -14.04057 -10.05024 -10.04668 -10.01203 -9.98724 -9.98652 -9.96040 -9.95613 -9.94799 -9.94073 -9.92967 -9.92632 -9.92580 -9.91776 -9.91506 -9.91047 -9.90823 -9.90114 -9.90064 -9.89365 -1.02681 -1.02367 -0.96279 -0.95645 -0.95348 -0.95074 -0.86322 -0.80245 -0.77168 -0.72316 -0.71930 -0.70572 -0.69467 -0.67907 -0.67766 -0.66338 -0.60888 -0.59201 -0.58806 -0.56700 -0.55606 -0.54328 -0.51306 -0.50921 -0.49368 -0.47982 -0.46572 -0.46106 -0.44884 -0.44458 -0.43561 -0.42903 -0.42553 -0.42189 -0.42001 -0.41291 -0.41139 -0.39531 -0.37894 -0.37807 -0.37547 -0.37386 -0.37230 -0.36869 -0.36201 -0.35970 -0.35281 -0.34979 -0.34867 -0.34283 -0.34049 -0.33504 -0.33393 -0.32191 -0.31768 -0.31367 -0.28779 -0.28392 -0.27942 -0.27767 -0.25135 -0.24594 -0.24443 -0.23934 -0.23023 -0.22717 -0.20679 -0.17730 -0.06783 -0.06558 -0.05973 -0.05056 -0.04617 -0.03782 0.00384 0.03907 0.05631 0.06915 0.07247 0.07767 0.08664 0.09136 0.09645 0.10670 0.11081 0.11376 0.11528 0.12406 0.12758 0.13122 0.13653 0.14397 0.15068 0.15186 0.15613 0.15979 0.16211 0.16323 0.16515 0.16684 0.17000 0.17966 0.18094 0.18193 0.18344 0.18635 0.19669 0.20376 0.20565 0.22112 0.22654 0.23128 0.23441 0.24561 0.25103 0.25812 0.26008 0.26487 0.26799 0.26905 0.27018 0.27091 0.28006 0.28343 0.29614 0.29718 0.30077 0.30688 0.30891 0.31279 0.31990 0.32363 0.33794 0.34039 0.34204 0.34815 0.35239 0.36274 0.36626 0.36779 0.37177 0.37552 0.38029 0.38159 0.38959 0.39444 0.40213 0.40486 0.40800 0.41011 0.41352 0.42522 0.43207 0.43559 0.44422 0.44984 0.45946 0.47016 0.47644 0.48295 0.48607 0.48680 0.50130 0.51591 0.52192 0.53134 0.54672 0.55139 0.55521 0.56318 0.58271 0.59863 0.60185 0.61805 0.62588 0.63563 0.63730 0.64191 0.64735 0.66409 0.66535 0.68265 0.69336 0.71724 0.73032 0.73560 0.75469 0.79219 0.80589 0.81774 0.82144 0.82797 0.83904 0.84966 0.85425 0.85638 0.86386 0.88191 0.90077 0.91260 0.92196 0.92618 0.92841 0.93099 0.94102 0.94972 0.95743 0.97590 0.99132 0.99885 1.00736 1.01319 1.03472 1.03648 1.04266 1.04840 1.06018 1.06869 1.07550 1.07773 1.07941 1.08601 1.09094 1.12321 1.12443 1.13398 1.16492 1.17107 1.18966 1.22526 1.23441 1.27739 1.28067 1.29501 1.30452 1.33868 1.39878 1.42970 1.45680 1.52776 1.66583 1.67340 1.69864 1.76181 1.78102 1.80941 22.26989 22.31669 22.35874 22.37783 22.49960 22.53321 22.54250 22.55079 22.56925 22.57841 22.60017 22.60304 22.62680 22.63044 22.63199 22.67479 22.71618 22.77406 22.77885 31.52813 41.51183 41.51898 41.52478 41.54352 41.56884 41.58018 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 O O O O O O N 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 -0.284581 -0.283882 -0.264639 -0.227775 -0.220668 -0.233020 -0.438804 -0.011233 0.497514 0.310338 0.305767 0.071052 -0.396212 -0.387316 -0.453936 -0.328766 0.341459 -0.178254 -0.330544 -0.374774 -0.244374 -0.684870 0.262984 0.266934 -0.743690 -0.742892 0.366476 0.256611 0.255711 0.237211 0.307230 0.238194 0.245896 0.250022 0.206977 0.206356 0.232115 0.232335 0.206446 0.266775 0.247470 0.251527 0.266181 0.248180 0.252466 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 O O O O O O N C C C C C C C C C C C C C C C C C C C -0.284581 -0.283882 -0.264639 -0.227775 -0.220668 -0.233020 -0.072328 -0.011233 0.497514 0.310338 0.305767 0.071052 -0.139600 -0.131605 -0.216724 -0.021535 0.341459 0.059940 -0.084649 -0.124752 0.168959 -0.013974 0.262984 0.266934 0.022082 0.023936 0.00000 -1.39702805e-01 2.43655735e-01 -9.92919605e-01 3.52054055e+02 5.57801480e-01 2.03962085e+02 8.51805722e+00 -4.71129625e+00 1.76235179e+02 -19.4885 -0.0010 -0.0005 0.0003 1.2923 4.5900 5.6508 17.6028 31.7019 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -18.4768 17.4383 31.6645 38.3690 43.4311 56.0904 60.4144 61.5630 72.0958 83.9866 91.9234 95.3797 112.1031 117.5867 119.5937 141.4047 147.5479 172.3778 215.1394 244.8938 245.5412 261.8450 289.5055 293.2916 323.5681 345.8181 375.2206 380.0554 414.8929 415.4375 425.7380 463.6975 510.4048 512.8265 526.3204 534.4384 552.8371 562.3755 566.1957 580.7527 627.9242 651.9296 664.4126 680.6569 693.9745 705.3759 724.3099 742.2628 758.3310 796.0953 804.9758 811.5306 820.5750 832.6363 850.9516 858.0051 873.8701 902.9187 905.6873 930.8011 956.6998 976.2180 983.1291 991.7700 994.1109 1000.2632 1038.1492 1041.2617 1041.5110 1051.0971 1098.5344 1115.5780 1125.1330 1136.1372 1157.1908 1168.8344 1173.6950 1182.6519 1207.7171 1216.0614 1218.7064 1238.0541 1262.6023 1276.0615 1308.2514 1361.6018 1370.3558 1378.5239 1385.3391 1385.9085 1400.1689 1425.0808 1437.9521 1443.8194 1450.7909 1451.5574 1452.0205 1452.1720 1460.8670 1477.4647 1487.7789 1503.0015 1524.9310 1576.7138 1586.3388 1605.2659 1613.5466 1629.0699 1670.3044 1677.7981 2950.2083 2996.6911 3007.0807 3009.6059 3009.9706 3093.9950 3099.4453 3100.3947 3105.7180 3128.0387 3145.4209 3145.5077 3150.7545 3160.1556 3165.3984 3170.1321 3182.3044 3192.7053 3485.7935 5.2512 3.9315 2.9228 4.5852 2.1420 4.4121 2.6374 5.4820 2.6165 2.6059 2.2872 2.1177 6.0854 1.8264 4.5386 6.1846 7.2106 5.2794 5.4878 1.4816 2.7775 7.8714 4.0610 4.7145 3.4774 7.4040 5.6184 4.7493 3.0734 5.5293 4.4420 4.8518 4.8854 4.4171 2.7736 4.6833 3.5956 3.7591 4.1268 4.6573 6.9764 6.6416 1.4139 4.4436 5.9210 6.1544 3.8116 2.8283 2.5213 4.4221 1.4020 2.8110 6.0632 1.1206 1.5042 6.2013 7.1785 3.2575 1.4605 1.3883 4.7464 1.3380 1.3109 2.0323 2.3750 2.7979 2.8414 1.6501 1.6549 2.9315 2.3338 2.1124 1.3555 1.4376 1.9691 1.4873 3.3398 1.2866 5.6675 1.9032 2.5235 3.6788 1.1421 2.1612 1.4360 1.7832 10.4626 2.6073 1.2340 1.2365 1.2976 4.0508 2.5580 3.3474 1.0631 1.0599 1.0577 1.0584 1.0400 1.0835 1.1813 2.0202 2.4410 7.3983 9.5774 3.1586 8.1763 6.4061 9.9805 10.1072 1.0553 1.0362 1.1073 1.0372 1.0373 1.0989 1.0963 1.0961 1.1013 1.0897 1.1019 1.1018 1.0872 1.0904 1.0941 1.0927 1.0997 1.0955 1.0773 0.0011 0.0007 0.0017 0.0040 0.0024 0.0082 0.0057 0.0122 0.0080 0.0108 0.0114 0.0114 0.0451 0.0149 0.0382 0.0729 0.0925 0.0924 0.1497 0.0524 0.0987 0.3180 0.2005 0.2389 0.2145 0.5217 0.4661 0.4042 0.3117 0.5623 0.4744 0.6146 0.7499 0.6844 0.4527 0.7881 0.6475 0.7005 0.7795 0.9255 1.6207 1.6631 0.3677 1.2129 1.6801 1.8042 1.1782 0.9181 0.8543 1.6512 0.5352 1.0907 2.4054 0.4577 0.6417 2.6898 3.2298 1.5647 0.7059 0.7087 2.5596 0.7513 0.7465 1.1778 1.3829 1.6494 1.8042 1.0541 1.0577 1.9082 1.6593 1.5489 1.0110 1.0933 1.5536 1.1972 2.7107 1.0602 4.8705 1.6582 2.2082 3.3223 1.0727 2.0734 1.4481 1.9478 11.5759 2.9192 1.3953 1.3993 1.4988 4.8470 3.1163 4.1114 1.3183 1.3158 1.3139 1.3150 1.3078 1.3935 1.5407 2.6888 3.3444 10.8365 14.2000 4.7955 12.5422 10.0167 16.4057 16.7633 5.4118 5.4824 5.8996 5.5353 5.5372 6.1979 6.2050 6.2078 6.2586 6.2820 6.4229 6.4228 6.3592 6.4158 6.4587 6.4703 6.5618 6.5794 7.7123 5.9004 0.8774 1.9616 0.3416 3.2197 2.6865 4.2183 2.1839 2.2147 1.9549 1.3805 0.1215 4.2565 3.5736 3.8649 0.4809 2.0119 6.0519 0.0757 0.0308 1.7537 5.0100 3.7802 1.3791 0.5196 9.9002 3.3268 0.6298 0.0205 5.7964 7.0690 0.4864 3.4012 1.4579 46.6551 0.0598 21.4495 3.7795 2.5210 16.5877 0.6477 4.0585 51.9074 1.5657 10.2190 9.6331 1.0867 17.8488 28.8820 5.2987 51.3576 23.2430 8.6363 0.0685 59.2504 33.9339 31.2046 47.5393 0.9541 0.1777 90.2999 2.0493 0.0897 60.4980 220.4419 3.4098 89.4957 2.6155 19.0057 7.9710 6.5930 2.9073 20.9736 4.0172 312.5316 118.9931 243.0424 145.0548 2.3533 5.1360 278.4935 84.5233 0.0378 8.3504 4.4813 5.4807 9.9085 98.2564 82.3959 39.9393 60.1371 6.9831 57.5124 1.5701 20.2963 14.8177 9.9479 35.7820 11.7780 53.4250 78.8086 107.1882 392.3724 24.8081 169.0470 41.0066 35.1346 11.4195 86.1623 268.6673 43.6386 30.1820 37.9812 0.4653 0.3954 29.8596 6.1080 6.0516 34.0579 14.4555 5.1217 8.6730 5.2460 5.3550 12.3727 4.2873 10.1195 5.1886 33.0277 8 8 8 8 8 8 7 6 6 6 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