Gaussian 09 GINC-KIMIK2026 CBGUSER 000086769 EM64L-G09RevD.01 17-Jun-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 348.2243999999997 0 1 AuxInfo=1/0/N:10,11,27,25,26,22,23,15,16,12,13,20,19,14,9,17,24,21,18,8,7,6,5,3,4,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,17.3,18.3,19.3,23.1,25.1,26.1/rA:49OO1OO1O1NNCC3CCC3C3C3C3C3CC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s8;s8;s8;s9;s9;;s12s14;s13s14;s6;s1s2s6;s14;s17;s3s4s17;s19;s19;s5s7s20;s22;s23;s25s26;s10;s10;s10;s11;s11;s11;s12;s13;s15;s16;s17;s6;s20;s20;s22;s23;s25;s26;s27;s7;s7;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23179.inp" -scrdir="/scratch/" chk=000086769.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 000086769 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 16 16 16 16 16 14 14 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 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 1.0078250 1.0078250 0 0 0 0 0 2 2 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 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 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 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 16 17 17 17 19 19 20 20 20 22 22 23 23 25 25 26 26 27 8 18 18 21 49 21 24 17 18 39 24 47 48 9 10 11 12 13 28 29 30 31 32 33 15 34 16 35 15 16 19 36 37 20 21 38 22 23 24 40 41 25 42 26 43 27 44 27 45 46 1.4321 1.3665 1.2266 1.3587 0.9809 1.2242 1.2288 1.4413 1.3809 1.0158 1.3759 1.0149 1.0147 1.5262 1.5333 1.5359 1.3779 1.3778 1.0963 1.0954 1.0965 1.0938 1.0972 1.097 1.3948 1.0842 1.3949 1.0856 1.3948 1.3949 1.4469 1.0875 1.0876 1.5273 1.5171 1.0981 1.3949 1.3949 1.5174 1.0977 1.0965 1.3949 1.0875 1.3947 1.0876 1.3947 1.0861 1.395 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A83 8 21 17 17 18 24 24 47 1 1 1 9 9 10 8 8 12 8 8 8 28 28 29 8 8 8 31 31 32 9 9 15 9 9 16 15 15 16 12 12 14 13 13 14 6 6 6 20 20 21 1 1 2 14 14 22 17 17 17 24 24 40 3 3 4 19 19 25 19 19 26 5 5 7 22 22 27 23 23 27 25 25 26 1 3 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 18 49 18 39 39 47 48 48 9 10 11 10 11 11 12 13 13 28 29 30 29 30 30 31 32 33 32 33 33 15 34 34 16 35 35 16 19 19 14 36 36 14 37 37 20 21 38 21 38 38 2 6 6 22 23 23 24 40 41 40 41 41 4 17 17 25 42 42 26 43 43 7 20 20 27 44 44 27 45 45 26 46 46 115.8483 111.8711 123.8353 118.4258 117.6608 122.5078 120.8833 116.6063 109.1661 107.9434 106.0889 109.5538 113.7123 110.1715 118.7683 118.7285 122.5032 110.6601 111.9418 111.1995 108.4469 106.2501 108.1243 114.9384 110.6795 111.0577 106.8339 106.0942 106.79 118.7471 123.0958 118.1477 118.7441 122.7515 118.4859 120.0038 120.0114 119.9848 120.0023 119.0723 120.9249 119.9995 119.0595 120.9402 112.711 108.1643 106.6375 112.4982 109.2767 107.2487 124.5839 109.7948 125.6212 119.9891 120.0146 119.9962 113.184 109.4549 110.2389 109.2107 107.73 106.8113 122.8646 111.9473 125.1641 120.0004 120.947 119.0526 119.9992 120.9486 119.0523 123.9163 122.3777 113.7 120.0013 120.0058 119.9929 120.0037 120.0099 119.9864 119.9992 120.0011 119.9997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D118 18 18 18 8 8 49 49 18 18 18 39 39 39 17 17 39 39 47 47 48 48 1 1 10 10 11 11 1 1 1 9 9 9 11 11 11 1 1 1 9 9 9 10 10 10 8 8 13 13 8 8 12 12 9 9 34 34 9 9 35 35 16 16 19 19 15 15 19 19 15 15 16 16 6 6 6 21 21 21 38 38 38 6 6 20 20 38 38 14 14 23 23 14 14 22 22 17 17 40 40 41 41 19 19 42 42 19 19 43 43 22 22 44 44 23 23 45 45 1 1 1 1 1 3 3 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 8 8 8 18 18 21 21 17 17 17 17 17 17 18 18 18 18 24 24 24 24 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 9 10 11 2 6 4 17 20 21 38 20 21 38 1 2 1 2 5 20 5 20 12 13 12 13 12 13 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 15 34 15 34 16 35 16 35 14 36 14 36 14 37 14 37 12 36 12 36 13 37 13 37 22 23 22 23 24 40 41 24 40 41 24 40 41 3 4 3 4 3 4 25 42 25 42 26 43 26 43 5 7 5 7 5 7 27 44 27 44 27 45 27 45 26 46 26 46 25 46 25 46 -60.0017 -179.0143 62.9101 0.0044 -179.9892 0.6267 178.9276 149.5868 -85.3912 29.6804 -33.7085 91.3136 -153.6149 -179.9933 0.0132 3.2787 -176.7148 -179.851 1.0248 -0.4498 -179.5741 148.2331 -31.7568 -93.7607 86.2494 29.9968 -149.9931 -59.047 179.8563 58.7943 -177.8128 61.0905 -59.9714 56.3758 -64.721 174.2171 -78.0643 43.0596 161.4959 41.928 163.0518 -78.5119 165.3495 -73.5266 44.9097 -179.976 1.1608 0.0135 -178.8497 179.9824 -1.6053 -0.0071 178.4052 -0.0102 -179.7646 178.9097 -0.8447 -0.0026 179.6785 -178.4834 1.1977 0.0009 179.7508 -179.9617 -0.2119 0.0055 -179.6695 179.9682 0.2932 -89.9745 89.9967 90.0629 -89.9659 -56.7948 65.2718 -177.5245 -179.4194 -57.3528 59.8509 61.5771 -176.3563 -59.1526 145.0747 -36.6712 -89.7771 88.477 30.4048 -151.341 179.9901 -0.0223 0.0188 -179.9935 -179.9791 0.0142 -0.0079 179.9854 -30.595 148.5445 -152.798 26.3415 91.5468 -89.3137 -0.0186 179.9982 179.9935 0.0104 -0.0033 -179.9988 -179.9968 0.0077 0.0074 179.996 179.9905 -0.0209 0.0036 -179.985 179.9991 0.0105 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 261 294 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 49 49 49 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= 109444 LenC2= 17261 LenP2D= 52324. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 6.60D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 261 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00165 0.00199 0.00319 0.00327 0.00413 0.00477 0.00536 0.00753 0.00842 0.01543 0.01586 0.01909 0.01938 0.01961 0.01979 0.02006 0.02128 0.02156 0.02157 0.02157 0.02157 0.02158 0.02158 0.02159 0.02160 0.02169 0.02189 0.02203 0.02230 0.02255 0.02297 0.02321 0.02632 0.03621 0.03980 0.04337 0.04468 0.05073 0.05418 0.05466 0.05510 0.05617 0.05693 0.05761 0.06327 0.06693 0.07069 0.09024 0.09151 0.12790 0.14634 0.15665 0.15833 0.15951 0.15969 0.15977 0.15989 0.15994 0.15996 0.15999 0.16000 0.16000 0.16001 0.16007 0.16013 0.16040 0.16079 0.16109 0.16257 0.16940 0.17644 0.18180 0.18909 0.21453 0.21913 0.22000 0.22005 0.22010 0.22910 0.23478 0.23831 0.24480 0.24803 0.24985 0.25003 0.25010 0.25122 0.25313 0.25807 0.26113 0.28639 0.29028 0.29524 0.30078 0.30411 0.30853 0.31854 0.33667 0.33863 0.33969 0.33999 0.34045 0.34089 0.34133 0.34325 0.34490 0.35053 0.35097 0.35101 0.35115 0.35238 0.35267 0.35271 0.35328 0.35601 0.38409 0.39571 0.40616 0.42170 0.42390 0.42670 0.44097 0.44985 0.45146 0.45188 0.45959 0.46317 0.46486 0.46491 0.46533 0.46662 0.47555 0.48794 0.49269 0.49853 0.51091 0.52626 0.54045 0.88796 0.92145 0.92927 RFO step: Lambda=-4.75104870D-08. 1 2 3 0.00257383 0.00000208 0.00000000 0.00000062 0.00000005 0.00000005 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 A83 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 D118 2.87296 2.65310 2.37036 2.64901 1.88059 2.35548 2.38626 2.74914 2.62168 1.92852 2.61786 1.92418 1.92792 2.90270 2.91854 2.91181 2.67440 2.68072 2.08619 2.08604 2.08416 2.07992 2.08598 2.08754 2.66453 2.06816 2.65813 2.07078 2.68373 2.68730 2.81740 2.07108 2.07082 2.92419 2.90970 2.09168 2.68872 2.68853 2.90774 2.09293 2.08900 2.66671 2.07094 2.66687 2.07132 2.67288 2.07104 2.67292 2.07115 2.07060 2.07236 1.91282 2.10556 2.10029 2.05078 2.13831 2.06552 2.07928 1.90804 1.77456 1.90152 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0.00017 0.00019 0.00017 0.00025 0.00027 0.00025 0.00009 -0.00004 -0.00003 0.00019 0.00006 0.00007 0.00006 -0.00008 -0.00006 -0.00004 -0.00011 -0.00008 -0.00014 -0.00007 -0.00002 -0.00003 0.00002 0.00012 0.00008 0.00019 0.00014 0.00009 0.00013 0.00004 0.00008 -0.00006 -0.00001 -0.00007 -0.00002 -0.00005 -0.00009 -0.00004 -0.00008 -0.00070 -0.00075 -0.00071 -0.00076 0.00023 0.00025 0.00022 0.00016 0.00017 0.00014 0.00016 0.00017 0.00014 0.00063 0.00044 0.00071 0.00052 0.00071 0.00053 -0.00006 -0.00005 -0.00001 0.00000 0.00003 0.00001 -0.00003 -0.00005 0.00018 0.00010 0.00018 0.00010 0.00018 0.00009 0.00003 0.00002 0.00002 0.00000 0.00004 0.00003 0.00006 0.00004 -0.00002 0.00000 0.00000 0.00001 -0.00002 -0.00004 0.00000 -0.00002 0.00004 0.00011 -0.00002 0.00009 -0.00001 -0.00003 0.00001 -0.00003 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00004 0.00002 -0.00002 -0.00003 0.00002 0.00001 -0.00001 0.00001 0.00003 -0.00001 0.00000 0.00004 -0.00001 0.00003 -0.00001 -0.00004 -0.00001 0.00008 0.00000 0.00000 0.00010 -0.00001 -0.00001 -0.00002 -0.00003 0.00000 -0.00002 0.00001 0.00002 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00001 0.00007 0.00001 0.00002 0.00006 0.00000 -0.00006 0.00002 -0.00002 -0.00011 0.00009 0.00005 -0.00004 0.00002 -0.00001 0.00000 0.00002 -0.00004 0.00007 -0.00001 -0.00005 0.00000 0.00003 -0.00002 0.00007 -0.00002 -0.00009 0.00003 0.00000 -0.00002 0.00001 0.00000 0.00003 -0.00002 0.00003 0.00001 -0.00004 -0.00002 -0.00001 0.00003 -0.00002 0.00000 0.00002 0.00000 0.00001 0.00006 0.00000 -0.00004 -0.00004 -0.00003 -0.00002 0.00005 -0.00007 0.00004 0.00002 0.00002 -0.00010 0.00001 -0.00001 0.00007 0.00001 -0.00002 -0.00007 0.00009 -0.00001 0.00004 -0.00002 -0.00001 0.00005 -0.00004 -0.00004 0.00003 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00062 0.00052 0.00063 -0.00022 -0.00011 0.00008 0.00021 0.00029 0.00029 0.00029 0.00077 0.00078 0.00078 0.00008 0.00018 -0.00040 -0.00029 0.00018 0.00004 0.00004 -0.00010 -0.00018 0.00010 -0.00015 0.00013 -0.00009 0.00019 0.00009 0.00011 0.00009 0.00004 0.00006 0.00004 -0.00007 -0.00004 -0.00006 0.00034 0.00032 0.00039 0.00033 0.00031 0.00037 0.00045 0.00043 0.00050 0.00019 0.00021 -0.00008 -0.00006 -0.00023 -0.00018 0.00004 0.00009 0.00005 0.00005 0.00003 0.00003 0.00004 0.00008 -0.00001 0.00003 0.00002 0.00003 -0.00015 -0.00014 -0.00007 -0.00011 0.00010 0.00006 0.00026 0.00032 0.00008 0.00014 0.00016 0.00009 0.00006 0.00014 0.00008 0.00004 0.00021 0.00015 0.00011 -0.00021 -0.00008 -0.00020 -0.00007 -0.00027 -0.00014 0.00001 -0.00004 -0.00005 -0.00010 -0.00002 -0.00006 0.00004 0.00000 0.00019 0.00034 0.00031 0.00046 0.00026 0.00040 0.00002 0.00003 0.00007 0.00008 0.00000 0.00002 0.00004 0.00006 0.00002 -0.00001 0.00001 -0.00002 -0.00003 0.00000 -0.00005 -0.00002 -0.00021 0.00007 0.00002 0.00009 -0.00001 -0.00003 0.00001 -0.00010 -0.00012 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00005 0.00006 -0.00002 0.00002 0.00001 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0.00022 0.00017 -0.00062 -0.00052 -0.00057 0.00110 0.00119 0.00115 0.00032 0.00082 -0.00135 -0.00085 0.00029 0.00022 -0.00007 -0.00013 -0.00069 -0.00037 -0.00054 -0.00022 -0.00059 -0.00027 0.00041 0.00045 0.00041 0.00021 0.00025 0.00021 0.00019 0.00023 0.00019 0.00044 0.00028 0.00036 0.00052 0.00036 0.00044 0.00051 0.00036 0.00044 0.00015 0.00011 -0.00016 -0.00021 -0.00030 -0.00020 0.00001 0.00011 0.00018 0.00013 0.00022 0.00017 0.00013 0.00021 0.00003 0.00011 -0.00004 0.00002 -0.00022 -0.00017 -0.00012 -0.00020 0.00006 -0.00002 -0.00044 -0.00044 -0.00063 -0.00063 0.00039 0.00034 0.00028 0.00030 0.00025 0.00019 0.00037 0.00032 0.00025 0.00041 0.00036 0.00051 0.00045 0.00044 0.00039 -0.00005 -0.00010 -0.00006 -0.00010 0.00001 -0.00005 0.00001 -0.00004 0.00037 0.00044 0.00049 0.00055 0.00043 0.00050 0.00005 0.00005 0.00009 0.00009 0.00004 0.00004 0.00009 0.00010 0.00000 -0.00001 0.00000 0.00000 -0.00004 -0.00003 -0.00005 -0.00004 2.87275 2.65318 2.37038 2.64910 1.88058 2.35545 2.38627 2.74904 2.62156 1.92850 2.61786 1.92419 1.92792 2.90270 2.91859 2.91187 2.67438 2.68073 2.08620 2.08603 2.08417 2.07994 2.08597 2.08755 2.66453 2.06815 2.65813 2.07080 2.68375 2.68730 2.81746 2.07109 2.07082 2.92431 2.90969 2.09171 2.68873 2.68854 2.90774 2.09294 2.08899 2.66673 2.07095 2.66688 2.07132 2.67289 2.07104 2.67293 2.07116 2.07060 2.07233 1.91282 2.10580 2.10038 2.05083 2.13829 2.06551 2.07931 1.90819 1.77462 1.90132 1.92445 2.00568 1.93513 2.13046 2.09052 2.06060 1.92515 1.91438 1.93059 1.90252 1.90003 1.89057 1.94316 1.90421 1.92552 1.90001 1.90946 1.88021 2.11045 2.09678 2.07560 2.11243 2.08334 2.08728 2.05138 2.11716 2.11462 2.11646 2.08086 2.08504 2.11500 2.08253 2.08537 1.94926 1.94252 1.87979 1.92915 1.88259 1.87736 2.21130 1.88760 2.18426 2.11019 2.11232 2.06067 1.93427 1.93315 1.88863 1.94967 1.87906 1.87625 2.14126 1.92546 2.21646 2.11165 2.08474 2.08618 2.11210 2.08471 2.08596 2.13443 2.13595 2.01225 2.09977 2.08865 2.09468 2.09929 2.08937 2.09448 2.08288 2.10025 2.10005 -1.09715 -3.13168 1.10767 -0.01759 3.11605 0.04342 -3.09952 2.62396 -1.49389 0.55993 -0.76757 1.39778 -2.83159 3.07453 -0.07485 0.17598 -2.97341 3.13365 -0.04297 -0.02174 3.08482 2.51472 -0.68878 -1.83136 1.24832 0.37088 -2.83262 -1.07580 3.11164 1.02727 -3.09845 1.08899 -0.99538 0.94337 -1.15237 3.04644 -1.24616 0.85123 2.91350 0.90136 2.99875 -1.22216 3.09809 -1.08771 0.97456 3.08305 -0.08755 0.00235 3.11493 -3.09208 0.06725 -0.00994 -3.13379 0.00399 3.10147 -3.10893 -0.01145 0.01137 3.12747 3.13518 -0.03190 -0.00279 -3.10016 3.13056 0.03319 -0.00481 -3.12087 -3.13817 0.02895 -2.53985 0.60038 0.59320 -2.54976 -1.23108 0.94306 2.99556 2.87926 -1.22978 0.82272 0.83127 3.00541 -1.22528 3.02289 -0.12012 -1.08361 2.05657 0.96760 -2.17541 3.14156 0.03801 0.00130 -3.10225 -3.13997 0.03246 0.00029 -3.11046 -0.65104 2.52562 -2.81578 0.36088 1.41134 -1.69520 -0.00139 -3.12992 3.10212 -0.02640 -0.00179 -3.13347 3.10894 -0.02274 -0.00012 -3.13990 3.12836 -0.01142 0.00169 3.14147 3.13335 -0.01006 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000009 0.009661 0.002573 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.222173e-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 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 16 17 17 17 19 19 20 20 20 22 22 23 23 25 25 26 26 27 8 18 18 21 49 21 24 17 18 39 24 47 48 9 10 11 12 13 28 29 30 31 32 33 15 34 16 35 15 16 19 36 37 20 21 38 22 23 24 40 41 25 42 26 43 27 44 27 45 46 1.5203 1.404 1.2543 1.4018 0.9952 1.2465 1.2628 1.4548 1.3873 1.0205 1.3853 1.0182 1.0202 1.536 1.5444 1.5409 1.4152 1.4186 1.104 1.1039 1.1029 1.1006 1.1039 1.1047 1.41 1.0944 1.4066 1.0958 1.4202 1.4221 1.4909 1.096 1.0958 1.5474 1.5397 1.1069 1.4228 1.4227 1.5387 1.1075 1.1055 1.4112 1.0959 1.4112 1.0961 1.4144 1.0959 1.4144 1.096 1.0957 -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 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 A83 8 21 17 17 18 24 24 47 1 1 1 9 9 10 8 8 12 8 8 8 28 28 29 8 8 8 31 31 32 9 9 15 9 9 16 15 15 16 12 12 14 13 13 14 6 6 6 20 20 21 1 1 2 14 14 22 17 17 17 24 24 40 3 3 4 19 19 25 19 19 26 5 5 7 22 22 27 23 23 27 25 25 26 1 3 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 18 49 18 39 39 47 48 48 9 10 11 10 11 11 12 13 13 28 29 30 29 30 30 31 32 33 32 33 33 15 34 34 16 35 35 16 19 19 14 36 36 14 37 37 20 21 38 21 38 38 2 6 6 22 23 23 24 40 41 40 41 41 4 17 17 25 42 42 26 43 43 7 20 20 27 44 44 27 45 45 26 46 46 118.7372 109.5963 120.6396 120.3379 117.5011 122.516 118.3454 119.1341 109.3228 101.6751 108.9488 110.2621 114.9139 110.8789 122.0601 119.7844 118.063 110.305 109.6892 110.6101 109.0055 108.8652 108.3208 111.3361 109.1091 110.3172 108.8661 109.4035 107.7249 120.9206 120.1385 118.9205 121.0327 119.366 119.5936 117.5343 121.3035 121.1606 121.2637 119.2233 119.4653 121.1826 119.3174 119.4839 111.6825 111.2967 107.7046 110.5302 107.8673 107.5675 126.7027 108.1501 125.1453 120.9087 121.0243 118.067 110.8214 110.7684 108.2118 111.7086 107.6581 107.5003 122.6889 110.3243 126.9867 120.9892 119.4467 119.5285 121.0148 119.4457 119.516 122.2952 122.38 115.293 120.3084 119.6708 120.0166 120.2808 119.7114 120.0053 119.3398 120.3355 120.3246 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D117 18 18 18 8 8 49 49 18 18 18 39 39 39 17 17 39 39 47 47 48 48 1 1 10 10 11 11 1 1 1 9 9 9 11 11 11 1 1 1 9 9 9 10 10 10 8 8 13 13 8 8 12 12 9 9 34 34 9 9 35 35 16 16 19 19 15 15 19 19 15 15 16 16 6 6 6 21 21 21 38 38 38 6 6 20 20 38 38 14 14 23 23 14 14 22 22 17 17 40 40 41 41 19 19 42 42 19 19 43 43 22 22 44 44 23 23 45 1 1 1 1 1 3 3 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 8 8 8 18 18 21 21 17 17 17 17 17 17 18 18 18 18 24 24 24 24 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 9 10 11 2 6 4 17 20 21 38 20 21 38 1 2 1 2 5 20 5 20 12 13 12 13 12 13 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 15 34 15 34 16 35 16 35 14 36 14 36 14 37 14 37 12 36 12 36 13 37 13 37 22 23 22 23 24 40 41 24 40 41 24 40 41 3 4 3 4 3 4 25 42 25 42 26 43 26 43 5 7 5 7 5 7 27 44 27 44 27 45 27 45 26 46 26 46 25 46 25 -62.9719 -179.5358 63.353 -0.8978 178.6177 2.475 -177.5991 150.377 -85.5634 32.1143 -44.0411 80.0184 -162.3039 176.1392 -4.3359 10.1601 -170.3149 179.5288 -2.4745 -1.2418 176.7548 144.1223 -39.4431 -104.8985 71.5361 21.2833 -162.2821 -61.6624 178.258 58.8346 -177.54 62.3804 -57.043 54.0406 -66.039 174.5376 -71.4247 48.7558 166.9104 51.6146 171.7951 -70.0502 177.4781 -62.3414 55.8132 176.6374 -5.0226 0.144 178.4841 -177.1457 3.8649 -0.5698 -179.5592 0.2186 177.6941 -178.1413 -0.6658 0.6437 179.1787 179.6308 -1.8342 -0.1576 -177.627 179.3806 1.9112 -0.2688 -178.8014 -179.8077 1.6597 -145.4973 34.424 34.0241 -146.0546 -70.5586 54.014 171.617 164.9521 -70.4753 47.1276 47.6069 172.1795 -70.2176 173.1751 -6.903 -62.1153 117.8066 55.4144 -124.6637 180.0011 2.1835 0.0775 -177.7401 -179.9078 1.8626 0.0157 -178.2139 -37.3229 144.6822 -161.36 20.6452 80.8387 -97.1561 -0.0826 -179.3337 177.7332 -1.5179 -0.1044 -179.5373 178.1239 -1.3089 -0.0069 -179.9024 179.2417 -0.6539 0.0993 179.9949 179.5305 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 348.2243999999997 AuxInfo=1/0/N:10,11,27,25,26,22,23,15,16,12,13,20,19,14,9,17,24,21,18,8,7,6,5,3,4,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,17.3,18.3,19.3,23.1,25.1,26.1/rA:49OO1OO1O1NNCC3CCC3C3C3C3C3CC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s8;s8;s8;s9;s9;;s12s14;s13s14;s6;s1s2s6;s14;s17;s3s4s17;s19;s19;s5s7s20;s22;s23;s25s26;s10;s10;s10;s11;s11;s11;s12;s13;s15;s16;s17;s6;s20;s20;s22;s23;s25;s26;s27;s7;s7;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.296666 0.000000 5.374102 3.996785 0.000000 4.390401 3.998891 2.269363 0.000000 4.559483 4.220622 4.888845 5.244382 0.000000 2.247751 2.320431 3.523601 2.795610 3.133216 0.000000 5.606483 5.870633 5.634426 5.467023 2.300000 3.984958 0.000000 1.432069 2.701551 6.349600 5.511438 5.625205 3.569689 6.904241 0.000000 2.411490 2.782525 6.744055 6.371841 5.365319 4.113159 7.016136 1.526215 0.000000 2.398881 4.206236 7.666797 6.531382 6.586623 4.633481 7.576646 1.533262 2.499327 0.000000 2.372512 2.789572 6.107674 5.273420 6.547619 4.066816 7.845544 1.535875 2.563895 2.516721 0.000000 3.624903 3.442495 7.406763 7.245466 6.424972 5.235661 8.243521 2.500443 1.377920 3.328523 2.893727 0.000000 2.752924 3.136599 6.812181 6.587847 4.430334 3.983352 6.137051 2.499846 1.377820 3.258506 3.775461 2.416068 0.000000 4.939831 4.509283 8.160107 8.416685 5.950917 6.020096 7.988599 4.281167 2.754953 5.007531 5.096722 2.415874 2.416037 0.000000 4.743567 4.263398 8.092924 8.231493 6.677220 6.094753 8.677142 3.782071 2.385981 4.534738 4.260170 1.394825 2.789784 1.394754 0.000000 4.115970 4.020599 7.552742 7.659193 4.789051 5.059936 6.708463 3.781741 2.385955 4.483625 4.902039 2.789729 1.394937 1.394869 2.415930 0.000000 3.628753 2.904745 2.385061 2.437153 2.872212 1.441334 3.703268 4.848252 5.197386 6.027533 5.157761 6.177751 4.972226 6.717699 6.876486 5.817810 0.000000 1.366520 1.226578 4.132137 3.572480 3.813824 1.380906 5.113461 2.371629 2.865892 3.671315 2.838465 3.904228 3.041370 4.967437 4.850623 4.187706 2.490146 0.000000 6.343806 5.747168 9.152009 9.633695 6.706326 7.243778 8.806869 5.728096 4.201881 6.406408 6.499918 3.739689 3.739643 1.446929 2.461249 2.461017 7.792629 6.277209 0.000000 4.653161 4.295086 3.220885 3.285517 2.410247 2.471807 2.423640 5.978554 6.265358 6.986954 6.501412 7.353247 5.770939 7.574594 7.949458 6.513853 1.527283 3.731929 8.542480 0.000000 4.315746 3.448225 1.358686 1.224230 4.355668 2.396344 4.900299 5.438461 6.021285 6.629705 5.337862 6.863990 6.083910 7.752129 7.689885 7.002616 1.517121 3.213631 8.871395 2.531309 0.000000 7.008437 5.985999 8.967634 9.772968 6.740148 7.550828 8.954692 6.538251 5.046227 7.428257 7.165762 4.568079 4.568437 2.461129 3.315541 3.315942 7.852011 6.676832 1.394935 8.570667 8.887994 0.000000 7.249422 6.955387 10.467294 10.825619 7.723472 8.336030 9.700585 6.538087 5.046007 6.943348 7.399081 4.568185 4.567951 2.461436 3.316051 3.315537 8.985820 7.371325 1.394925 9.666646 10.112120 2.416044 0.000000 4.759495 4.639535 4.547650 4.651394 1.228800 2.978347 1.375945 6.014891 6.046765 6.904612 6.849442 7.192609 5.248027 7.002757 7.615740 5.814660 2.541597 4.034524 7.853139 1.517373 3.890783 7.925773 8.866774 0.000000 8.384545 7.347157 10.142996 11.072346 7.781865 8.864071 9.967277 7.913322 6.409250 8.745423 8.540756 5.884949 5.885221 3.739709 4.568019 4.568267 9.088445 8.042876 2.416080 9.716195 10.141095 1.394908 2.789781 8.994837 0.000000 8.586859 8.156174 11.490118 12.011514 8.647500 9.541693 10.642426 7.913020 6.408910 8.337329 8.737232 5.884822 5.884728 3.739745 4.568168 4.567874 10.084069 8.627961 2.415915 10.695351 11.229303 2.789669 1.394746 9.834029 2.415943 0.000000 9.088908 8.326182 11.343758 12.123462 8.673635 9.776787 10.764938 8.517861 6.991647 9.145959 9.243341 6.443147 6.443254 4.236694 5.079778 5.079774 10.129959 8.922893 2.789766 10.717779 11.242371 2.415893 2.416031 9.892009 1.394706 1.394996 0.000000 2.654481 4.636532 7.695325 6.276715 7.017224 4.736667 7.742640 2.176887 3.460944 1.096282 2.737470 4.284987 4.207425 6.069780 5.558920 5.499399 6.147949 3.956765 7.481892 7.082716 6.575040 8.466945 8.039236 7.153699 9.800430 9.433228 10.232146 0.000000 3.367428 4.858730 8.493803 7.446759 7.479310 5.614521 8.594899 2.192267 2.776162 1.095422 2.823391 3.170241 3.701949 4.974192 4.315976 4.720320 6.969490 4.533578 6.306124 7.991803 7.532705 7.410514 6.709298 7.887562 8.678185 8.087474 8.975344 1.778136 0.000000 2.660748 4.630045 8.030848 6.912910 6.264315 4.736053 7.136385 2.183862 2.756540 1.096542 3.479225 3.766622 3.047391 4.949895 4.764148 4.218594 6.143958 3.954824 6.281351 6.901498 6.942994 7.367456 6.705316 6.605017 8.637541 8.080046 8.950496 1.754143 1.774733 0.000000 2.836104 2.276759 5.530198 5.066903 6.397641 4.039042 7.885884 2.229799 2.773183 3.492383 1.093807 2.852496 3.927538 4.938819 4.067451 4.881960 4.882092 2.775624 6.264736 6.327509 4.973035 6.738458 7.301797 6.760872 8.101613 8.575655 8.927636 3.806448 3.761976 4.366637 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AuxInfo=1/0/N:10,11,27,25,26,22,23,15,16,12,13,20,19,14,9,17,24,21,18,8,7,6,5,3,4,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,17.3,18.3,19.3,23.1,25.1,26.1/rA:49OO1OO1O1NNCC3CCC3C3C3C3C3CC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s8;s8;s8;s9;s9;;s12s14;s13s14;s6;s1s2s6;s14;s17;s3s4s17;s19;s19;s5s7s20;s22;s23;s25s26;s10;s10;s10;s11;s11;s11;s12;s13;s15;s16;s17;s6;s20;s20;s22;s23;s25;s26;s27;s7;s7;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.376867 0.000000 5.670698 4.409114 0.000000 4.276397 3.764047 2.325095 0.000000 5.020688 4.232946 4.556648 5.391519 0.000000 2.260372 2.345535 3.692092 2.844351 3.421902 0.000000 5.683534 5.737459 5.348069 5.881887 2.320105 4.014015 0.000000 1.520305 2.903161 6.850764 5.425378 6.129951 3.690334 7.017225 0.000000 2.493227 3.066845 7.368039 6.355037 5.854070 4.269326 7.033106 1.536043 0.000000 2.376311 4.362888 7.984055 6.344862 7.111192 4.602247 7.605094 1.544422 2.527408 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0.000000 4.953442 4.568473 4.225965 4.902608 1.262753 3.086800 1.385314 6.265006 6.268291 7.089825 7.126681 7.334286 5.605730 7.256334 7.768614 6.156004 2.540632 4.096444 8.123357 1.538708 3.884968 7.783180 9.523875 0.000000 8.557949 8.030200 11.391201 11.581104 7.842002 9.169197 9.362715 8.133231 6.618409 8.792693 9.033411 6.229603 5.818850 3.833172 4.951452 4.426674 9.597613 8.443635 2.466441 10.015151 10.889469 1.411164 2.819144 8.907169 0.000000 8.960084 8.565771 12.447267 12.305247 9.455858 10.050445 11.036924 8.136962 6.625367 8.672640 8.810422 5.829148 6.230722 3.834330 4.431829 4.953595 10.671188 9.057799 2.466735 11.362425 11.814537 2.819678 1.411247 10.463498 2.441690 0.000000 9.380920 8.885442 12.469229 12.549424 9.135199 10.207158 10.690164 8.757217 7.222636 9.351090 9.545518 6.608670 6.603834 4.348435 5.229331 5.227576 10.704700 9.357055 2.857532 11.233761 11.933294 2.450828 2.450581 10.194945 1.414428 1.414450 0.000000 2.611749 4.726816 7.889878 6.023237 7.523270 4.659173 7.821795 2.187990 3.489782 1.103965 2.743717 4.466255 4.174864 6.182703 5.718772 5.494482 6.067790 3.953736 7.633992 7.024704 6.514331 8.497265 8.383417 7.337625 9.866480 9.768989 10.447178 0.000000 3.366971 5.078459 8.921938 7.282412 8.005089 5.623421 8.607202 2.180047 2.786070 1.103886 2.831296 3.386399 3.585575 5.049824 4.488388 4.643307 7.002443 4.621610 6.423455 8.018342 7.618643 7.462692 6.967657 8.077717 8.762278 8.344944 9.160044 1.797508 0.000000 2.590462 4.719320 8.208868 6.709098 6.793673 4.616793 7.082984 2.191068 2.756428 1.102892 3.500939 3.920295 2.896061 4.986547 4.880325 4.105189 6.051426 3.932432 6.353496 6.807858 6.889126 7.109607 7.186674 6.737891 8.448703 8.514378 9.083481 1.795128 1.788945 0.000000 2.847576 2.455885 6.229690 4.906032 6.631692 4.172820 7.941576 2.195400 2.813865 3.506853 1.100644 2.958822 4.073130 5.193141 4.253563 5.088236 5.010943 2.878053 6.582635 6.469231 5.190928 7.468962 7.291872 6.891880 8.799870 8.649655 9.333463 3.778532 3.818779 4.356641 0.000000 2.630278 3.461165 6.562583 4.707193 7.282049 4.222241 8.115360 2.169421 3.521917 2.790761 1.103853 4.070711 4.684536 6.305093 5.475027 5.942910 5.296902 3.223416 7.774417 6.642618 5.323357 8.675580 8.494893 7.245931 10.050474 9.894766 10.607432 2.538465 3.229910 3.768940 1.793219 0.000000 3.448169 4.033193 7.853255 6.261187 7.958800 5.369299 9.040668 2.185548 2.939676 2.756887 1.104680 2.933742 4.322308 5.357752 4.293499 5.338674 6.458429 4.112630 6.755269 7.816167 6.698184 7.853816 7.241774 8.157662 9.158362 8.638817 9.513761 3.018112 2.598566 3.796897 1.799888 1.783619 0.000000 4.106344 3.951854 8.277125 7.240607 7.477768 5.813404 8.948755 2.804377 2.180821 3.741546 2.612575 1.094423 3.429204 3.446511 2.162960 3.903836 6.741555 4.435761 4.699458 8.034253 7.305207 5.874310 5.090977 8.012633 7.094927 6.460636 7.353761 4.529183 3.472410 4.395229 2.523805 3.698975 2.290568 0.000000 2.572173 3.668681 7.200103 6.409780 4.662043 3.718061 5.371063 2.746179 2.176639 3.147894 4.221674 3.424957 1.095810 3.451200 3.903200 2.168362 4.867013 3.115771 4.704722 5.453643 6.112014 5.084719 5.889328 4.933069 6.456534 7.108455 7.358661 3.979047 3.791303 2.589083 4.507821 4.812446 4.809537 4.340090 0.000000 5.840455 5.356772 9.615895 9.044932 7.875972 7.245250 9.567736 4.748803 3.442478 5.565481 4.996426 2.167526 3.902872 2.179282 1.095970 3.428112 8.001410 5.977322 2.752773 9.098464 8.827883 4.049640 2.786810 8.695494 5.024611 4.074842 5.042795 6.552780 5.229102 5.846801 4.768631 6.099882 4.745027 2.474358 4.998547 0.000000 4.896629 5.171013 8.730132 8.414965 5.299983 5.721607 6.366746 4.721107 3.444713 5.184647 6.005187 3.905510 2.165393 2.181066 3.428022 1.095830 6.523031 5.093052 2.751929 6.948080 7.891254 2.776809 4.053511 5.999792 4.065936 5.026455 5.038963 6.186607 5.441742 4.641239 6.069304 6.841859 6.360934 4.999598 2.484541 4.341711 0.000000 3.920877 2.502330 2.615291 3.191243 2.513656 2.078687 4.006995 5.041974 5.184477 6.265712 5.400528 5.992562 5.103897 6.581041 6.631581 5.832745 1.106869 2.578116 7.631043 2.161173 2.150534 7.630664 8.893955 2.656956 8.859890 9.968968 9.961357 6.482986 7.168474 6.333215 4.873200 5.528700 6.450182 6.388096 4.824590 7.406964 6.133812 0.000000 2.343732 3.218932 4.245534 3.093690 3.971099 1.020529 3.987238 3.863002 4.634257 4.445346 4.567043 5.897062 4.560934 6.832440 6.865544 5.753179 2.158162 2.067296 8.136942 2.735723 2.965487 8.372591 9.365668 3.373601 9.733037 10.600114 10.772351 4.342405 5.529708 4.353212 4.679356 4.346876 5.618452 6.309792 3.847732 7.839241 6.053063 2.996465 0.000000 4.806200 4.863106 3.464199 3.575381 3.341281 2.719076 2.582308 6.308502 6.826617 6.957902 6.951403 8.014621 6.481855 8.520793 8.774566 7.394152 2.199212 4.097076 9.617545 1.107532 2.881762 9.514633 10.964116 2.203394 10.746922 12.049944 11.958959 6.865640 8.040870 6.737658 6.845142 6.728464 8.037898 8.501395 5.709515 9.724456 7.428327 3.088860 2.548914 0.000000 5.662744 4.921217 2.494746 3.759069 2.897072 3.412583 3.014589 7.051532 7.360888 7.989337 7.525969 8.350678 7.050734 8.733800 8.976886 7.774336 2.164657 4.584326 9.701140 1.105450 2.653393 9.479511 11.048918 2.149784 10.624359 12.046213 11.860627 8.015039 9.016189 7.872049 7.159432 7.420292 8.621167 8.805566 6.470454 9.820758 7.818935 2.539244 3.738235 1.784652 0.000000 6.643770 6.150635 9.386697 9.555831 5.746616 7.067257 7.256173 6.463587 5.040208 7.214838 7.483679 5.010684 4.058664 2.747002 4.042065 2.776280 7.493555 6.452674 2.181393 7.868930 8.839136 1.095896 3.435537 6.771526 2.171812 3.915080 3.439472 8.229483 7.403777 6.825696 7.256027 8.416086 7.811102 5.999453 4.551894 4.536315 2.303631 6.812096 7.619974 8.579367 8.519455 0.000000 7.527992 7.345279 11.553539 11.067485 9.104418 8.956512 10.648485 6.470836 5.056132 6.936046 7.004642 4.075108 5.020376 2.749251 2.784638 4.050157 9.755040 7.805387 2.181453 10.648004 10.766739 3.435834 1.096093 9.981001 3.914908 2.171914 3.439498 8.005872 6.470607 6.946182 6.947529 8.089293 6.683940 4.567813 6.023447 2.317640 4.546500 9.161653 9.458040 11.250365 11.413578 4.346007 0.000000 9.126517 8.534655 11.579193 11.947630 7.804810 9.515864 9.266036 8.852929 7.372275 9.535315 9.804620 7.104302 6.459807 4.707100 5.888102 5.093950 9.830981 8.922220 3.454452 10.100823 11.166724 2.173391 3.915027 8.891478 1.095946 3.437116 2.180051 10.586922 9.591395 9.126728 9.540348 10.787984 10.013827 8.002018 6.974384 6.022924 4.564763 9.075629 10.080037 10.852507 10.648106 2.493923 5.010842 0.000000 9.789696 9.421019 13.381428 13.177900 10.519801 10.988428 12.109840 8.859149 7.383672 9.334619 9.439006 6.473522 7.109079 4.708983 5.101048 5.892482 11.639177 9.939383 3.454989 12.383878 12.736124 3.915648 2.173952 11.522210 3.437111 1.096007 2.179999 10.422025 8.900740 9.230047 9.297313 10.530815 9.157379 6.984377 8.021112 4.576510 6.027855 10.938521 11.532650 13.064839 13.071380 5.011077 2.494566 4.346457 0.000000 10.464968 9.929196 13.412218 13.576670 9.999277 11.238967 11.540815 9.852917 8.318339 10.433969 10.631564 7.688364 7.683459 5.444146 6.300206 6.298413 11.689466 10.417239 3.953244 12.169415 12.926706 3.444575 3.444355 11.082320 2.183275 2.183178 1.095712 11.531794 10.227094 10.149132 10.403343 11.696827 10.585366 8.406822 8.411893 6.050156 6.046264 10.921307 11.810308 12.911944 12.761496 4.344307 4.344350 2.516105 2.515786 0.000000 5.962934 6.255008 5.490362 5.864818 3.241546 4.263592 1.018233 7.373788 7.569095 7.832806 8.365995 8.803925 6.799639 8.698508 9.301796 7.427316 4.008004 5.472251 9.571135 2.644670 5.081623 9.197220 10.976850 2.114795 10.286518 11.905709 11.599669 7.919520 8.875481 7.301574 8.349455 8.320616 9.386132 9.515345 5.892288 10.308497 7.118792 4.528180 4.021902 2.329135 3.148669 8.171759 11.429188 10.210839 12.969311 12.464044 0.000000 6.206325 6.266813 6.224980 6.817591 2.550092 4.755663 1.020212 7.430986 7.263582 7.980548 8.552445 8.380949 6.270798 7.813157 8.620094 6.581596 4.544314 5.678973 8.470986 3.409132 5.886623 7.901943 9.889655 2.074119 8.872094 10.682188 10.231280 8.302070 8.927069 7.366709 8.467667 8.731658 9.508324 9.218899 5.463831 9.593179 6.090201 4.676341 4.764978 3.598201 3.897731 6.836459 10.470243 8.687435 11.766612 11.028847 1.757593 0.000000 6.262682 5.019943 0.995166 2.411716 5.551367 4.429951 6.272414 7.380010 8.005274 8.495814 7.145025 8.706283 8.287715 9.821391 9.575888 9.188714 3.289884 5.095158 10.936445 3.851256 1.972598 11.037156 12.096410 5.196916 12.242146 13.205174 13.279758 8.311908 9.408100 8.809929 6.562975 6.810712 8.168371 8.750551 7.996179 10.213987 9.599498 3.526865 4.914660 4.227151 3.369551 10.268683 12.235921 12.460491 14.109727 14.227923 6.337606 7.173161 0.000000 0.2709563 0.0880691 0.0740730 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= 295 296 296 296 296 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 109444 LenC2= 16911 LenP2D= 51010. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 6.14D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 295 295 296 296 296 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1258.75843684046 -1258.61262655993 0.145810280527 -1259.15721384452 -0.544587284592 -1259.14117712956 0.016036714960 -1259.31171573928 -0.170538609723 -1259.37958461353 -0.067868874244 -1259.38064192891 -0.001057315388 -1259.38113980829 -0.000497879376 -1259.38118675892 -0.000046950628 -1259.38105573862 0.000131020302 -1259.38106148770 -0.000005749080 -1259.38106005515 0.000001432547 -1259.38106780878 -0.000007753631 -1259.38106793917 -0.000000130390 -1259.38106794669 -0.000000007517 -1259.38106794714 -0.000000000456 -1259.38106794720 -0.000000000054 -1259.38106794722 -0.000000000025 -1259.38106795 18 1.255171574648e+03 -7.783456856849e+03 2.848649479079e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318204 IEndB= 318204 NGot= 939524096 MDV= 939321443 LenX= 939321443 LenY= 939222406 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. -1.75533703e+00 -6.96547532e-01 1.07369351e+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 48 49 8 8 8 8 8 7 7 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 1 1 -0.024641490 -0.007093902 0.035558424 0.014658816 -0.011503252 -0.040819001 0.009911132 -0.020685381 -0.017288382 -0.024294292 0.031764778 0.009480663 0.047120396 -0.005919848 -0.006297389 -0.001159887 0.002950949 0.019149430 -0.006869419 -0.004541207 0.010908356 0.020599075 0.023578622 -0.015309754 -0.034176916 0.025644071 0.001088218 -0.009466483 -0.002942812 0.008100419 0.005181881 0.017322214 -0.009468393 0.020476997 0.004215725 -0.009452205 0.010099984 -0.018635667 0.013326811 -0.005200804 0.002925496 0.000356077 0.002819849 0.010261464 -0.006646789 -0.006357796 -0.006308385 0.009091838 0.020526505 0.000990008 -0.010963655 -0.024826352 -0.016341983 0.012849888 0.005440915 -0.003632691 -0.001283063 -0.013497452 0.003396211 0.000557997 0.006202866 -0.017453526 0.006374360 -0.003031110 -0.007926395 -0.010311313 0.008200049 0.004314457 0.009116210 -0.027706177 0.006693467 0.004063334 0.000797697 -0.007618435 -0.007971630 0.009324794 0.001064736 0.006146325 0.011666676 -0.007382097 -0.001796259 -0.005324199 0.004533452 -0.001037544 0.003935727 0.000844780 -0.003634374 0.003006703 -0.004557538 0.003273225 0.001672977 -0.006889651 0.000140072 -0.004634548 0.001328959 0.004565440 0.002775756 0.005749373 0.002268533 -0.004950650 0.005146147 -0.002602138 -0.007164015 0.000140494 0.001444492 0.005765262 -0.000888706 -0.003016596 0.003005367 -0.005266455 0.000834871 0.002878851 -0.003815314 -0.002404734 -0.000959660 0.003694769 0.003607358 -0.007061400 0.002446291 0.001976169 -0.001908309 -0.002500905 -0.006407721 -0.005950288 0.001396794 -0.001486324 -0.003037306 0.004455480 0.003262717 0.000204194 -0.004681375 -0.004978695 0.005525718 0.000940616 0.004008309 0.005836764 -0.003779565 -0.000985265 -0.003658971 0.001400398 -0.001097800 0.006234023 -0.002596833 0.000509987 -0.007991451 0.005762172 -0.006800498 0.047120396 0.011463712 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1259.41898504518 -1259.41901814162 -0.000033096448 -1259.41901642544 0.000001716186 -1259.41901847171 -0.000002046276 -1259.41901849979 -0.000000028081 -1259.41901851127 -0.000000011472 -1259.41901851234 -0.000000001074 -1259.41901851239 -0.000000000045 -1259.41901851243 -0.000000000047 -1259.41901851 9 1.253353704550e+03 -7.656099587633e+03 2.785978894509e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318204 IEndB= 318204 NGot= 939524096 MDV= 939321443 LenX= 939321443 LenY= 939222406 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 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 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 V V V V V V V V V V V V -18.820417 -18.788581 -18.777970 -18.744241 -18.737281 -14.037109 -14.028895 -10.045339 -10.037541 -10.019596 -9.973928 -9.970125 -9.935198 -9.911040 -9.908927 -9.908834 -9.901555 -9.901121 -9.900742 -9.899406 -9.898513 -9.898410 -9.897882 -9.897519 -9.896553 -9.887487 -9.881249 -1.026889 -0.995580 -0.958410 -0.947959 -0.918593 -0.859142 -0.841340 -0.783305 -0.766149 -0.740966 -0.721226 -0.689575 -0.672350 -0.665336 -0.649035 -0.642721 -0.623612 -0.590236 -0.565646 -0.554274 -0.551074 -0.543683 -0.527471 -0.523735 -0.512971 -0.502779 -0.479607 -0.473522 -0.461767 -0.448524 -0.429630 -0.428930 -0.415602 -0.413671 -0.407854 -0.404316 -0.399204 -0.393203 -0.388750 -0.385142 -0.381849 -0.376954 -0.370448 -0.366497 -0.363092 -0.357059 -0.348993 -0.343964 -0.343647 -0.336824 -0.334315 -0.331383 -0.327453 -0.312375 -0.311833 -0.305416 -0.302425 -0.295251 -0.287205 -0.285918 -0.279981 -0.246523 -0.243069 -0.241931 -0.239451 -0.224834 -0.220824 -0.218757 -0.216806 -0.215386 -0.192184 -0.063010 -0.055663 -0.034251 -0.032694 -0.028305 -0.005797 -0.001950 0.029701 0.038763 0.053043 0.067316 0.085815 0.090383 0.091258 0.098042 0.105708 0.109866 0.114613 0.121849 0.124618 0.125729 0.126297 0.134800 0.137015 0.139183 0.146273 0.146704 0.150224 0.154793 0.156044 0.164664 0.169214 0.178388 0.180825 0.183308 0.188518 0.190961 0.194717 0.197216 0.206022 0.210151 0.220071 0.223261 0.225241 0.229606 0.237014 0.242587 0.245959 0.255971 0.261735 0.266785 0.267785 0.272123 0.280090 0.284055 0.290285 0.298676 0.305244 0.313650 0.316526 0.318360 0.325987 0.333192 0.337076 0.341423 0.344391 0.347057 0.349291 0.351330 0.358196 0.369162 0.371340 0.373790 0.375442 0.378314 0.382607 0.388541 0.393230 0.396765 0.399426 0.402487 0.406487 0.408021 0.417256 0.420933 0.431164 0.439892 0.441294 0.449767 0.453476 0.457410 0.458562 0.466012 0.470086 0.474078 0.477091 0.486548 0.491936 0.496750 0.500234 0.506382 0.511029 0.517505 0.523265 0.540060 0.543605 0.562479 0.573436 0.582596 0.591583 0.607551 0.608596 0.616510 0.627386 0.629384 0.636877 0.640607 0.649285 0.658196 0.671385 0.687184 0.697811 0.701924 0.718607 0.721195 0.758304 0.761844 0.769971 0.773544 0.788278 0.792607 0.805625 0.815567 0.822744 0.837814 0.849305 0.856454 0.861530 0.877463 0.886012 0.889398 0.898523 0.903062 0.919820 0.930283 0.936527 0.938941 0.955092 0.958585 0.968680 0.997526 1.012037 1.015920 1.021380 1.032983 1.050159 1.057883 1.063996 1.071815 1.084863 1.105597 1.113643 1.123887 1.136770 1.146837 1.150559 1.166308 1.176622 1.190730 1.208335 1.217606 1.228564 1.235058 1.265892 1.280723 1.313805 1.323374 1.336906 1.346655 1.397893 1.447127 1.490086 1.498477 1.529293 1.566662 1.683221 1.693373 1.755071 1.814872 22.297143 22.352252 22.410653 22.447011 22.467267 22.547146 22.561026 22.572085 22.582212 22.590232 22.623624 22.630615 22.638548 22.648958 22.685144 22.691074 22.722444 22.753520 22.780432 22.810927 31.430382 31.509436 41.443512 41.518763 41.546714 41.565329 41.578738 29.116112 29.115649 29.117022 29.117487 29.117098 22.046065 22.045015 15.956693 15.958399 15.958986 15.960895 15.957759 15.955410 15.954343 15.953789 15.954627 15.955711 15.955578 15.956359 15.954618 15.954556 15.954007 15.954003 15.954007 15.953906 15.955190 15.955221 2.508727 2.400351 2.490851 2.851868 2.729428 2.028330 2.133409 1.489984 1.504060 1.553949 1.620995 1.572921 1.574063 1.618665 1.672521 1.651312 1.367537 1.807420 1.592751 1.664520 1.492121 1.609163 1.551440 1.529180 1.495893 1.448329 1.320003 1.328746 1.240418 1.456599 1.371435 2.031918 1.522131 1.563632 1.666832 1.442711 1.581837 1.359031 1.511757 1.319467 1.400626 1.467778 1.190494 1.774698 1.252210 2.174685 1.877924 1.399483 1.372874 1.499573 1.272101 1.640102 1.081756 1.497395 1.250177 1.226295 1.326475 1.567193 1.645447 2.306933 1.652173 2.278837 2.112465 2.128475 1.495022 2.101245 1.133850 1.196096 2.179954 2.349078 1.360626 2.292022 1.451647 1.353431 2.171974 1.409378 1.659748 2.283407 1.610916 1.324987 2.033594 1.609038 1.289888 1.292351 1.562365 1.213728 1.445302 1.257545 1.570603 1.227076 1.362238 1.387731 1.587588 1.532440 1.174531 1.317985 1.269733 1.306734 1.842088 1.867875 1.358340 1.529708 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2.938990 2.834792 2.820942 2.870504 2.853736 2.799371 3.013590 2.973493 2.933830 2.848646 2.748881 2.908481 3.115542 3.046542 2.896163 2.886314 2.989406 2.852251 2.804142 2.674578 2.645415 2.626314 2.897515 2.661246 2.788827 2.549485 2.794820 2.821581 2.664536 2.837793 2.837110 2.742828 3.069767 3.166267 2.693448 2.868949 3.122435 3.205538 2.974511 2.930733 3.497308 3.330307 4.843954 5.138486 5.129495 5.159059 5.361490 57.410009 57.407310 57.394850 57.406347 57.400809 57.414502 57.406557 57.403519 57.409065 57.407960 57.398959 57.380266 57.399142 57.388510 57.396777 57.393066 57.397792 57.400670 57.382945 57.380301 80.074302 80.073535 105.854688 105.842690 105.845103 105.841357 105.844670 1.253353704550D+03 PT14652.200S 2017-06-17T17:20:46.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O O O O N N 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 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 48 H 1S 2S 49 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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|48 H 1S|2S|49 H 1S|2S 1.13238 0.85930 0.94345 0.91904 1.13505 1.12633 1.15719 0.37331 0.33093 0.36281 1.13251 0.85917 0.97283 0.85847 1.16358 1.17616 1.04533 0.38175 0.42132 0.25549 1.13236 0.85938 0.95323 0.88995 1.15063 1.19249 1.10311 0.37920 0.42449 0.33477 1.13255 0.85914 0.97937 0.84991 1.13890 1.05457 1.17885 0.37742 0.22461 0.41963 1.13253 0.85917 0.97573 0.85445 1.06310 1.14369 1.16832 0.26233 0.40497 0.37935 1.15908 0.83120 0.81783 0.71563 1.03880 1.08359 1.00998 0.24644 0.29116 0.20349 1.15915 0.83128 0.82728 0.72706 1.03229 1.09401 1.01045 0.28077 0.40463 0.25358 1.17457 0.81375 0.74750 0.52951 0.75328 0.80487 0.91768 0.04623 0.01242 0.00820 1.17439 0.81390 0.75475 0.41942 0.87004 0.87295 0.84189 -0.07326 -0.09163 -0.05260 1.17425 0.81420 0.72733 0.69955 0.93184 0.91563 0.86471 0.22232 0.21864 0.14998 1.17421 0.81427 0.72310 0.71958 0.92181 0.89485 0.90939 0.22234 0.18620 0.19790 1.17436 0.81397 0.74834 0.57912 0.89161 0.88980 0.83818 0.06321 0.22172 0.19456 1.17436 0.81397 0.74901 0.55833 0.90364 0.87595 0.84043 0.14336 0.09341 0.22554 1.17436 0.81386 0.75425 0.45886 0.88392 0.87602 0.84070 -0.07158 -0.05562 -0.03194 1.17437 0.81396 0.74836 0.57677 0.90145 0.86768 0.84589 0.17231 0.11858 0.19560 1.17437 0.81395 0.74840 0.57995 0.88731 0.88718 0.84046 0.09165 0.21320 0.17889 1.17429 0.81412 0.73110 0.59344 0.90074 0.84609 0.87357 0.08405 0.02900 0.07362 1.17451 0.81423 0.80225 0.13047 0.83227 0.80213 0.83483 0.08189 0.10016 0.09083 1.17437 0.81386 0.75517 0.44941 0.90697 0.91739 0.77205 -0.14655 -0.20389 0.22516 1.17425 0.81414 0.72556 0.66843 0.89482 0.86775 0.92166 0.15187 0.13290 0.22081 1.17471 0.81384 0.81165 0.24607 0.80612 0.83285 0.77410 0.15223 0.08796 0.13885 1.17439 0.81401 0.75135 0.56137 0.93424 0.91402 0.76319 0.16117 0.07824 0.24396 1.17438 0.81401 0.75113 0.55816 0.90860 0.93848 0.76467 0.04248 0.20302 0.24553 1.17460 0.81415 0.79399 0.22758 0.85342 0.79430 0.81087 0.08343 0.12633 0.05406 1.17442 0.81412 0.75457 0.52739 0.90812 0.93834 0.75728 -0.03174 0.15461 0.24004 1.17442 0.81413 0.75447 0.52632 0.92805 0.91730 0.75848 0.12669 -0.01056 0.24745 1.17442 0.81417 0.75521 0.53062 0.92414 0.91645 0.76137 0.10322 0.02187 0.24199 0.50976 0.26528 0.50897 0.27053 0.51054 0.25145 0.50611 0.21553 0.50872 0.25610 0.51031 0.28213 0.51807 0.24479 0.51496 0.24018 0.51678 0.24697 0.51687 0.24800 0.49610 0.17899 0.49054 0.19541 0.51189 0.27534 0.50353 0.21196 0.51630 0.23927 0.51695 0.24512 0.51630 0.25938 0.51640 0.26025 0.51609 0.25628 0.49298 0.19160 0.48687 0.17270 0.47161 0.14328 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 48 49 O O O O O N N 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 H H -0.339797 -0.266610 -0.419608 -0.214952 -0.243640 -0.397205 -0.620491 0.192002 0.470148 -0.718440 -0.763627 -0.414873 -0.377994 0.357182 -0.414970 -0.415358 -0.120010 0.336420 0.336064 -0.572186 0.161624 -0.395934 -0.400477 0.267271 -0.237133 -0.236740 -0.243468 0.224956 0.220502 0.238011 0.278364 0.235175 0.207560 0.237141 0.244869 0.236248 0.235126 0.324910 0.314055 0.212765 0.284515 0.244423 0.237926 0.224320 0.223353 0.227629 0.315412 0.340436 0.385109 0.00000 -1.48430851e+00 -5.22724908e-01 1.62231182e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7727 -1.3286 4.1235 5.7447 -121.8061 -143.6100 -150.7827 18.1553 -12.3051 -12.6037 16.9268 -4.8770 -12.0498 18.1553 -12.3051 -12.6037 -85.0880 -22.1922 11.1207 17.4273 -122.7308 -20.8248 -79.4498 -27.4131 52.0046 24.4446 -11947.9384 -3726.8810 -1056.5758 491.1813 -224.6051 39.1704 -211.4504 -111.9406 -100.6574 -2756.2301 -2233.1141 -775.4663 -136.6501 -272.6366 137.5274 0 -1259.4190185 6.832E-9 1.902E-5 12.5846887,-3.6259463,-8.9587424,13.4980284,-9.1485587,-9.3705353 C01 [X(C20H22N2O5)] -1.4843085 -0.5227249 1.6223118 @ -0.000004610 0.000087088 0.000008249 -0.000005388 0.000018085 0.000005081 -0.000028581 -0.000025313 -0.000019879 -0.000009979 -0.000026865 -0.000009401 0.000005973 -0.000009011 -0.000004026 -0.000006946 0.000015306 -0.000059283 0.000003335 0.000002408 -0.000010745 0.000001200 -0.000059925 0.000009474 0.000024355 0.000028115 -0.000010816 0.000008074 0.000002339 0.000002523 -0.000003750 0.000014230 0.000018260 -0.000016556 0.000000696 -0.000004240 -0.000014925 0.000009587 0.000001494 -0.000036174 0.000026875 0.000006720 0.000008093 -0.000007126 -0.000003354 0.000007395 -0.000016308 0.000001971 -0.000003844 0.000042771 0.000015872 0.000002650 -0.000101942 -0.000002851 0.000043408 -0.000015817 -0.000010397 -0.000008895 -0.000064174 0.000007321 0.000042773 0.000061672 0.000041437 -0.000020174 0.000009103 0.000001455 -0.000011299 0.000004621 0.000002553 -0.000003571 0.000017193 0.000027970 0.000008362 -0.000005215 -0.000001236 0.000008516 -0.000000822 -0.000004523 -0.000002483 0.000002131 -0.000000536 -0.000002121 -0.000001809 -0.000000464 -0.000000102 0.000000193 -0.000004603 -0.000001862 0.000003994 0.000005030 -0.000003894 0.000001781 -0.000008964 -0.000000073 -0.000006760 -0.000000038 0.000001943 0.000005160 -0.000013039 -0.000005470 -0.000003227 -0.000001558 -0.000001115 -0.000001710 0.000003362 0.000004389 0.000002416 0.000001599 0.000001721 -0.000004629 -0.000004923 0.000000285 -0.000004152 -0.000001085 0.000008240 -0.000005177 0.000003126 0.000004281 0.000009872 0.000002610 0.000000587 0.000002910 0.000002829 -0.000001539 -0.000000206 0.000006380 -0.000001337 0.000001534 -0.000006783 -0.000000396 -0.000000404 -0.000001289 0.000001137 0.000001425 0.000000257 0.000002504 0.000000217 -0.000002032 -0.000001584 -0.000003949 0.000004661 0.000002198 -0.000001339 0.000003958 0.000005247 -0.000005841 0.000001871 348.2243999999997 AuxInfo=1/0/N:10,11,27,25,26,22,23,15,16,12,13,20,19,14,9,17,24,21,18,8,7,6,5,3,4,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,17.3,18.3,19.3,23.1,25.1,26.1/rA:49OO1OO1O1NNCC3CCC3C3C3C3C3CC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s8;s8;s8;s9;s9;;s12s14;s13s14;s6;s1s2s6;s14;s17;s3s4s17;s19;s19;s5s7s20;s22;s23;s25s26;s10;s10;s10;s11;s11;s11;s12;s13;s15;s16;s17;s6;s20;s20;s22;s23;s25;s26;s27;s7;s7;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000086769 EM64L-G09RevD.01 17-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C20H22N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 348.2243999999997 0 1 AuxInfo=1/0/N:10,11,27,25,26,22,23,15,16,12,13,20,19,14,9,17,24,21,18,8,7,6,5,3,4,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,17.3,18.3,19.3,23.1,25.1,26.1/rA:49OO1OO1O1NNCC3CCC3C3C3C3C3CC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s8;s8;s8;s9;s9;;s12s14;s13s14;s6;s1s2s6;s14;s17;s3s4s17;s19;s19;s5s7s20;s22;s23;s25s26;s10;s10;s10;s11;s11;s11;s12;s13;s15;s16;s17;s6;s20;s20;s22;s23;s25;s26;s27;s7;s7;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8172.inp" -scrdir="/scratch/" chk=000086769-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 000086769 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 16 16 16 16 16 14 14 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 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 1.0078250 1.0078250 0 0 0 0 0 2 2 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 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 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| 0.000102 0.000026 0.086851 0.024730 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.525481e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2357.3479276417 314 736 314 98 98 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 49 49 49 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 0 0 348.2243999999997 AuxInfo=1/0/N:10,11,27,25,26,22,23,15,16,12,13,20,19,14,9,17,24,21,18,8,7,6,5,3,4,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,17.3,18.3,19.3,23.1,25.1,26.1/rA:49OO1OO1O1NNCC3CCC3C3C3C3C3CC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s8;s8;s8;s9;s9;;s12s14;s13s14;s6;s1s2s6;s14;s17;s3s4s17;s19;s19;s5s7s20;s22;s23;s25s26;s10;s10;s10;s11;s11;s11;s12;s13;s15;s16;s17;s6;s20;s20;s22;s23;s25;s26;s27;s7;s7;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.376867 0.000000 5.670698 4.409114 0.000000 4.276397 3.764047 2.325096 0.000000 5.020687 4.232945 4.556649 5.391519 0.000000 2.260372 2.345535 3.692092 2.844351 3.421902 0.000000 5.683534 5.737459 5.348070 5.881887 2.320105 4.014015 0.000000 1.520305 2.903161 6.850764 5.425378 6.129951 3.690335 7.017225 0.000000 2.493227 3.066846 7.368039 6.355037 5.854070 4.269327 7.033106 1.536043 0.000000 2.376311 4.362888 7.984056 6.344862 7.111192 4.602248 7.605095 1.544423 2.527409 0.000000 2.491380 3.055531 6.795255 5.217409 6.983850 4.284929 8.035680 1.540865 2.593796 2.540819 0.000000 3.751156 3.716803 8.124737 7.222954 6.755092 5.409835 8.194619 2.582654 1.415229 3.520742 2.981619 0.000000 2.893812 3.548460 7.525551 6.770077 5.140536 4.253361 6.199250 2.556670 1.418575 3.191994 3.885559 2.429848 0.000000 5.127487 4.966329 9.068941 8.638084 6.440601 6.326331 7.930094 4.408934 2.874262 5.109262 5.274302 2.466466 2.464184 0.000000 4.889650 4.615074 8.929753 8.304719 7.012411 6.321105 8.587083 3.877416 2.457996 4.695450 4.384547 1.410007 2.807437 1.420169 0.000000 4.263774 4.473723 8.379948 7.906953 5.466751 5.358317 6.703467 3.858594 2.459329 4.455354 5.040666 2.809875 1.406620 1.422058 2.430295 0.000000 3.641910 2.861033 2.415624 2.496770 2.901933 1.454783 3.715211 4.969064 5.388634 6.012819 5.363688 6.369379 5.325726 7.121327 7.155906 6.237463 0.000000 1.403960 1.254340 4.443074 3.430806 4.059468 1.387332 5.087871 2.516920 3.050268 3.716994 3.049061 4.093631 3.344412 5.292625 5.092241 4.505903 2.469463 0.000000 6.572022 6.246814 10.154267 9.938773 7.184909 7.600570 8.732642 5.899756 4.365136 6.547687 6.727575 3.835446 3.831885 1.490903 2.537693 2.537545 8.268276 6.646177 0.000000 4.695833 4.265737 2.940668 3.529814 2.458303 2.484820 2.471468 6.120685 6.453433 6.978799 6.726742 7.532371 6.100710 7.933420 8.196818 6.896901 1.547416 3.734798 8.965485 0.000000 4.373513 3.479219 1.401797 1.246468 4.310299 2.472721 4.977045 5.609114 6.275679 6.655742 5.615327 7.146643 6.488154 8.247912 8.070561 7.486008 1.539748 3.259152 9.448775 2.537026 0.000000 7.147369 6.688650 10.191627 10.251957 6.764435 7.818437 8.298668 6.740933 5.236866 7.434790 7.676407 4.947260 4.421496 2.535045 3.763455 3.042363 8.322371 7.060119 1.422810 8.812249 9.608325 0.000000 7.623759 7.322978 11.359547 11.063242 8.582348 8.834823 10.148549 6.745216 5.245424 7.291937 7.412990 4.432861 4.950149 2.536405 3.048264 3.767005 9.539997 7.783840 1.422709 10.316956 10.645014 2.439941 0.000000 4.953442 4.568472 4.225966 4.902609 1.262752 3.086799 1.385314 6.265006 6.268291 7.089825 7.126681 7.334285 5.605730 7.256334 7.768614 6.156003 2.540632 4.096445 8.123356 1.538708 3.884967 7.783179 9.523875 0.000000 8.557949 8.030200 11.391201 11.581105 7.842002 9.169198 9.362716 8.133232 6.618409 8.792694 9.033411 6.229604 5.818850 3.833173 4.951453 4.426675 9.597613 8.443635 2.466441 10.015151 10.889470 1.411165 2.819145 8.907169 0.000000 8.960083 8.565771 12.447267 12.305247 9.455857 10.050445 11.036924 8.136962 6.625366 8.672640 8.810422 5.829148 6.230722 3.834331 4.431829 4.953595 10.671188 9.057798 2.466735 11.362425 11.814537 2.819678 1.411246 10.463498 2.441690 0.000000 9.380920 8.885442 12.469228 12.549424 9.135199 10.207158 10.690164 8.757217 7.222636 9.351090 9.545517 6.608670 6.603834 4.348435 5.229332 5.227576 10.704700 9.357055 2.857532 11.233761 11.933294 2.450828 2.450581 10.194944 1.414428 1.414450 0.000000 2.611749 4.726816 7.889878 6.023236 7.523269 4.659173 7.821794 2.187990 3.489782 1.103965 2.743716 4.466254 4.174864 6.182703 5.718772 5.494482 6.067790 3.953735 7.633992 7.024704 6.514331 8.497265 8.383417 7.337625 9.866481 9.768989 10.447178 0.000000 3.366971 5.078459 8.921938 7.282411 8.005088 5.623422 8.607202 2.180046 2.786070 1.103886 2.831296 3.386399 3.585575 5.049823 4.488387 4.643307 7.002443 4.621610 6.423455 8.018342 7.618643 7.462692 6.967657 8.077717 8.762278 8.344943 9.160044 1.797508 0.000000 2.590462 4.719320 8.208868 6.709098 6.793673 4.616793 7.082984 2.191068 2.756428 1.102891 3.500939 3.920294 2.896061 4.986546 4.880325 4.105188 6.051426 3.932431 6.353496 6.807858 6.889126 7.109607 7.186674 6.737891 8.448703 8.514378 9.083480 1.795128 1.788945 0.000000 2.847576 2.455886 6.229690 4.906031 6.631691 4.172821 7.941576 2.195399 2.813865 3.506853 1.100643 2.958821 4.073129 5.193141 4.253563 5.088236 5.010943 2.878052 6.582635 6.469231 5.190928 7.468962 7.291873 6.891880 8.799871 8.649655 9.333463 3.778531 3.818779 4.356641 0.000000 2.630278 3.461165 6.562583 4.707193 7.282049 4.222241 8.115359 2.169421 3.521917 2.790762 1.103853 4.070710 4.684536 6.305093 5.475027 5.942910 5.296902 3.223415 7.774417 6.642618 5.323357 8.675579 8.494893 7.245931 10.050474 9.894765 10.607432 2.538465 3.229910 3.768940 1.793218 0.000000 3.448169 4.033194 7.853255 6.261187 7.958800 5.369300 9.040668 2.185549 2.939677 2.756888 1.104680 2.933742 4.322309 5.357752 4.293499 5.338675 6.458429 4.112630 6.755269 7.816168 6.698185 7.853817 7.241774 8.157663 9.158363 8.638817 9.513761 3.018112 2.598566 3.796898 1.799888 1.783619 0.000000 4.106344 3.951854 8.277125 7.240606 7.477767 5.813404 8.948755 2.804377 2.180820 3.741546 2.612575 1.094423 3.429204 3.446511 2.162959 3.903836 6.741555 4.435761 4.699458 8.034253 7.305207 5.874310 5.090977 8.012633 7.094928 6.460635 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8.040869 6.737658 6.845141 6.728463 8.037898 8.501395 5.709514 9.724456 7.428327 3.088860 2.548913 0.000000 5.662745 4.921216 2.494747 3.759069 2.897072 3.412583 3.014590 7.051533 7.360889 7.989338 7.525969 8.350678 7.050734 8.733800 8.976887 7.774336 2.164658 4.584327 9.701140 1.105450 2.653393 9.479511 11.048919 2.149784 10.624359 12.046213 11.860627 8.015039 9.016190 7.872050 7.159432 7.420292 8.621167 8.805566 6.470454 9.820758 7.818935 2.539245 3.738236 1.784653 0.000000 6.643769 6.150635 9.386697 9.555831 5.746616 7.067257 7.256174 6.463587 5.040207 7.214839 7.483679 5.010684 4.058664 2.747002 4.042065 2.776280 7.493555 6.452674 2.181392 7.868929 8.839135 1.095896 3.435537 6.771526 2.171813 3.915080 3.439472 8.229482 7.403776 6.825696 7.256026 8.416086 7.811102 5.999453 4.551895 4.536315 2.303631 6.812096 7.619974 8.579366 8.519455 0.000000 7.527991 7.345279 11.553539 11.067484 9.104417 8.956512 10.648485 6.470835 5.056131 6.936046 7.004641 4.075108 5.020375 2.749251 2.784638 4.050157 9.755040 7.805386 2.181454 10.648004 10.766739 3.435833 1.096093 9.981000 3.914909 2.171914 3.439499 8.005872 6.470606 6.946181 6.947528 8.089292 6.683940 4.567813 6.023447 2.317640 4.546500 9.161652 9.458040 11.250364 11.413578 4.346007 0.000000 9.126517 8.534655 11.579193 11.947630 7.804810 9.515864 9.266036 8.852928 7.372275 9.535315 9.804620 7.104302 6.459806 4.707100 5.888102 5.093950 9.830981 8.922220 3.454451 10.100823 11.166724 2.173390 3.915027 8.891478 1.095945 3.437115 2.180050 10.586922 9.591394 9.126728 9.540348 10.787983 10.013826 8.002017 6.974384 6.022924 4.564763 9.075629 10.080037 10.852507 10.648106 2.493923 5.010842 0.000000 9.789695 9.421019 13.381428 13.177900 10.519800 10.988428 12.109840 8.859149 7.383672 9.334619 9.439006 6.473522 7.109080 4.708983 5.101048 5.892483 11.639177 9.939382 3.454989 12.383878 12.736124 3.915648 2.173952 11.522210 3.437112 1.096007 2.179999 10.422025 8.900741 9.230047 9.297313 10.530815 9.157379 6.984376 8.021112 4.576510 6.027855 10.938521 11.532650 13.064838 13.071380 5.011077 2.494567 4.346457 0.000000 10.464967 9.929196 13.412217 13.576670 9.999277 11.238967 11.540815 9.852917 8.318339 10.433969 10.631563 7.688364 7.683459 5.444146 6.300206 6.298413 11.689465 10.417239 3.953243 12.169415 12.926705 3.444575 3.444355 11.082320 2.183274 2.183178 1.095711 11.531794 10.227094 10.149132 10.403343 11.696826 10.585366 8.406821 8.411894 6.050155 6.046264 10.921306 11.810308 12.911943 12.761496 4.344307 4.344350 2.516105 2.515785 0.000000 5.962934 6.255007 5.490362 5.864818 3.241546 4.263591 1.018232 7.373788 7.569094 7.832806 8.365995 8.803924 6.799638 8.698507 9.301795 7.427315 4.008003 5.472251 9.571135 2.644670 5.081622 9.197220 10.976849 2.114795 10.286518 11.905708 11.599668 7.919520 8.875481 7.301574 8.349455 8.320616 9.386133 9.515345 5.892288 10.308497 7.118792 4.528181 4.021902 2.329135 3.148669 8.171758 11.429187 10.210839 12.969311 12.464044 0.000000 6.206325 6.266813 6.224981 6.817591 2.550092 4.755663 1.020212 7.430986 7.263582 7.980549 8.552445 8.380949 6.270797 7.813157 8.620094 6.581595 4.544314 5.678974 8.470985 3.409132 5.886623 7.901943 9.889655 2.074119 8.872094 10.682187 10.231279 8.302069 8.927069 7.366709 8.467667 8.731658 9.508324 9.218899 5.463830 9.593179 6.090201 4.676342 4.764977 3.598201 3.897732 6.836459 10.470243 8.687435 11.766612 11.028847 1.757593 0.000000 6.262682 5.019943 0.995166 2.411717 5.551368 4.429951 6.272414 7.380010 8.005274 8.495814 7.145025 8.706283 8.287714 9.821391 9.575888 9.188714 3.289884 5.095159 10.936445 3.851256 1.972598 11.037156 12.096410 5.196916 12.242147 13.205174 13.279758 8.311908 9.408100 8.809929 6.562975 6.810712 8.168371 8.750551 7.996179 10.213987 9.599499 3.526866 4.914659 4.227151 3.369551 10.268683 12.235921 12.460491 14.109727 14.227923 6.337606 7.173161 0.000000 C20H22N2O5 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 0 0 348.2243999999997 AuxInfo=1/0/N:10,11,27,25,26,22,23,15,16,12,13,20,19,14,9,17,24,21,18,8,7,6,5,3,4,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,17.3,18.3,19.3,23.1,25.1,26.1/rA:49OO1OO1O1NNCC3CCC3C3C3C3C3CC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s8;s8;s8;s9;s9;;s12s14;s13s14;s6;s1s2s6;s14;s17;s3s4s17;s19;s19;s5s7s20;s22;s23;s25s26;s10;s10;s10;s11;s11;s11;s12;s13;s15;s16;s17;s6;s20;s20;s22;s23;s25;s26;s27;s7;s7;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2709562 0.0880691 0.0740730 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= 109444 LenC2= 16911 LenP2D= 51010. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 6.14D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 295 295 296 296 296 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1258.81679168217 -1258.56365034525 0.253141336923 -1259.16670053979 -0.603050194544 -1259.19072321973 -0.024022679942 -1259.39314061096 -0.202417391228 -1259.41662177886 -0.023481167894 -1259.41859467125 -0.001972892398 -1259.41899451782 -0.000399846565 -1259.41906127880 -0.000066760984 -1259.41902420710 0.000037071700 -1259.41903065576 -0.000006448653 -1259.41902589324 0.000004762518 -1259.41903320739 -0.000007314152 -1259.41903347552 -0.000000268129 -1259.41903348408 -0.000000008555 -1259.41903348464 -0.000000000563 -1259.41903348471 -0.000000000073 -1259.41903348467 0.000000000043 -1259.41903348 18 1.253353651444e+03 -7.656099341432e+03 2.785978728861e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 318724 IEndB= 318724 NGot= 939524096 MDV= 939320923 LenX= 939320923 LenY= 939221886 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 939523288 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= 650000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 2.12D-14 1.00D-09 XBig12= 5.40D+02 1.50D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 2.12D-14 1.00D-09 XBig12= 1.51D+02 3.24D+00. 147 vectors produced by pass 2 Test12= 2.12D-14 1.00D-09 XBig12= 4.28D-01 5.62D-02. 147 vectors produced by pass 3 Test12= 2.12D-14 1.00D-09 XBig12= 1.97D-04 1.25D-03. 105 vectors produced by pass 4 Test12= 2.12D-14 1.00D-09 XBig12= 4.05D-08 1.93D-05. 13 vectors produced by pass 5 Test12= 2.12D-14 1.00D-09 XBig12= 4.55D-12 1.34D-07. 3 vectors produced by pass 6 Test12= 2.12D-14 1.00D-09 XBig12= 2.25D-15 2.97D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 709 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 252.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 323.267 -40.743 258.459 -25.880 -10.853 177.010 521.705 -65.477 478.755 -90.907 -30.591 339.933 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7681.100S 2017-06-17T17:52:57.000+02:00 -18.82042 -18.78858 -18.77797 -18.74424 -18.73728 -14.03711 -14.02890 -10.04534 -10.03754 -10.01960 -9.97393 -9.97012 -9.93520 -9.91104 -9.90893 -9.90884 -9.90156 -9.90112 -9.90074 -9.89941 -9.89852 -9.89842 -9.89789 -9.89752 -9.89655 -9.88749 -9.88125 -1.02689 -0.99558 -0.95841 -0.94796 -0.91859 -0.85914 -0.84134 -0.78331 -0.76615 -0.74097 -0.72123 -0.68958 -0.67235 -0.66534 -0.64903 -0.64272 -0.62361 -0.59024 -0.56565 -0.55427 -0.55107 -0.54368 -0.52747 -0.52374 -0.51297 -0.50278 -0.47961 -0.47352 -0.46177 -0.44852 -0.42963 -0.42893 -0.41560 -0.41367 -0.40785 -0.40432 -0.39920 -0.39320 -0.38875 -0.38514 -0.38185 -0.37695 -0.37045 -0.36650 -0.36309 -0.35706 -0.34899 -0.34396 -0.34365 -0.33682 -0.33432 -0.33138 -0.32745 -0.31238 -0.31183 -0.30542 -0.30243 -0.29525 -0.28721 -0.28592 -0.27998 -0.24652 -0.24307 -0.24193 -0.23945 -0.22484 -0.22083 -0.21876 -0.21681 -0.21539 -0.19219 -0.06301 -0.05566 -0.03425 -0.03269 -0.02831 -0.00580 -0.00195 0.02970 0.03876 0.05304 0.06732 0.08581 0.09038 0.09126 0.09804 0.10571 0.10986 0.11461 0.12185 0.12462 0.12573 0.12630 0.13480 0.13701 0.13918 0.14627 0.14670 0.15022 0.15479 0.15605 0.16466 0.16922 0.17839 0.18082 0.18330 0.18852 0.19096 0.19472 0.19721 0.20602 0.21015 0.22007 0.22327 0.22524 0.22960 0.23701 0.24258 0.24596 0.25597 0.26173 0.26677 0.26777 0.27212 0.28008 0.28405 0.29028 0.29867 0.30524 0.31365 0.31652 0.31836 0.32598 0.33319 0.33707 0.34142 0.34439 0.34706 0.34929 0.35133 0.35819 0.36916 0.37134 0.37379 0.37543 0.37831 0.38260 0.38853 0.39322 0.39676 0.39942 0.40248 0.40648 0.40802 0.41725 0.42093 0.43115 0.43989 0.44129 0.44977 0.45347 0.45742 0.45855 0.46600 0.47008 0.47407 0.47709 0.48655 0.49194 0.49675 0.50024 0.50638 0.51103 0.51750 0.52326 0.54006 0.54360 0.56248 0.57344 0.58260 0.59159 0.60754 0.60860 0.61651 0.62739 0.62938 0.63688 0.64060 0.64928 0.65818 0.67137 0.68718 0.69781 0.70192 0.71861 0.72119 0.75830 0.76184 0.76997 0.77354 0.78828 0.79261 0.80562 0.81557 0.82274 0.83781 0.84930 0.85646 0.86153 0.87746 0.88601 0.88940 0.89852 0.90306 0.91982 0.93028 0.93652 0.93894 0.95509 0.95859 0.96868 0.99752 1.01204 1.01592 1.02138 1.03299 1.05016 1.05789 1.06400 1.07181 1.08486 1.10559 1.11364 1.12388 1.13677 1.14682 1.15056 1.16630 1.17662 1.19073 1.20833 1.21761 1.22856 1.23505 1.26589 1.28072 1.31381 1.32336 1.33690 1.34665 1.39790 1.44713 1.49008 1.49847 1.52928 1.56665 1.68322 1.69337 1.75506 1.81487 22.29714 22.35225 22.41065 22.44701 22.46727 22.54714 22.56102 22.57208 22.58221 22.59023 22.62362 22.63062 22.63855 22.64896 22.68514 22.69107 22.72244 22.75352 22.78043 22.81092 31.43038 31.50943 41.44351 41.51877 41.54671 41.56533 41.57874 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 48 49 O O O O O N N 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 H H -0.339809 -0.266627 -0.419612 -0.214947 -0.243639 -0.397265 -0.620481 0.192037 0.470092 -0.718464 -0.763569 -0.414819 -0.378073 0.357203 -0.415047 -0.415326 -0.119901 0.336455 0.336088 -0.572228 0.161582 -0.395892 -0.400538 0.267259 -0.237136 -0.236741 -0.243457 0.224962 0.220515 0.238018 0.278347 0.235161 0.207559 0.237138 0.244893 0.236265 0.235121 0.324895 0.314064 0.212763 0.284523 0.244417 0.237941 0.224325 0.223352 0.227625 0.315415 0.340436 0.385118 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 O O O O O N N C C C C C C C C C C C C C C C C C C C C -0.339809 -0.266627 -0.034494 -0.214947 -0.243639 -0.083200 0.035369 0.192037 0.470092 -0.034969 -0.042501 -0.177680 -0.133179 0.357203 -0.178782 -0.180206 0.204994 0.336455 0.336088 -0.074941 0.161582 -0.151475 -0.162597 0.267259 -0.012811 -0.013389 -0.015832 0.00000 -1.42625941e+00 -5.07055137e-01 1.67832182e+00 3.23267316e+02 -4.07434403e+01 2.58458572e+02 -2.58795936e+01 -1.08532414e+01 1.77010314e+02 -5.0777 -3.0982 -0.0006 -0.0004 0.0001 3.8848 12.4278 15.5019 19.8324 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.2104 15.0880 19.7418 33.8758 38.5907 43.2703 52.2743 69.4917 70.6951 76.7115 89.2885 102.9338 131.7181 142.9110 181.9648 204.9145 221.4838 224.1834 234.5950 242.6540 269.6049 276.9282 299.7008 316.9806 337.3757 344.1726 384.8707 395.9986 403.8210 409.2095 422.1171 441.2550 463.7358 480.8763 504.0722 516.5735 526.6191 538.9533 561.7827 570.0208 579.9249 592.4203 614.2237 627.1251 638.0480 661.9585 675.3380 682.3431 702.2470 705.4798 710.1503 741.4765 755.2181 772.7235 802.9295 838.0392 841.0035 848.1107 850.4888 882.5504 908.4659 917.7045 922.7437 931.4516 959.4698 973.4572 973.9488 980.6003 988.3382 992.7025 996.2381 1007.1255 1017.5445 1035.6432 1040.4639 1052.0140 1083.1319 1083.2471 1101.0051 1125.3392 1136.7468 1158.3024 1172.4215 1181.3800 1191.1028 1203.9281 1208.4902 1220.2031 1259.8044 1273.4048 1287.0086 1289.6178 1292.0600 1304.8388 1316.0840 1352.2963 1355.5574 1369.8460 1374.1715 1376.9215 1393.9291 1413.2179 1437.1116 1442.6526 1455.6941 1464.1474 1474.7355 1476.2184 1478.3770 1491.3469 1516.4136 1566.0193 1588.1252 1601.6658 1612.7790 1624.0512 1652.8221 1661.0142 1673.4386 2992.4307 2992.9006 2998.0721 3026.1259 3064.4614 3086.6700 3097.5795 3101.7077 3120.8104 3122.0651 3124.9182 3127.5718 3130.2660 3139.4296 3147.3888 3149.6905 3158.4296 3163.6828 3517.8826 3520.1070 3567.6732 3673.3142 6.8120 6.8605 3.9381 4.7694 6.8230 10.8545 6.1865 4.6855 5.3401 5.2491 4.9420 6.1501 4.2311 3.9073 4.1590 2.0099 4.8972 6.5260 1.4965 3.1041 3.8920 1.1840 4.7666 3.9247 3.4923 3.0647 3.5571 3.9680 2.8676 2.8944 3.3115 4.2246 4.3139 1.3742 1.4876 3.2469 2.3103 2.0082 2.6861 2.9815 2.7455 1.4587 6.4388 2.5125 6.3050 2.7535 3.9834 3.1997 1.7441 5.9013 9.0291 2.8863 6.1473 2.0714 4.0686 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