Gaussian 09 GINC-KIMIK2072 CBGUSER 000073447 EM64L-G09RevD.01 7-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 356.24309999999974 0 1 AuxInfo=1/0/N:28,27,25,26,23,24,20,21,19,22,11,10,8,16,17,15,6,18,12,14,13,7,9,5,4,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,25.1/rA:50OOOO1OC3C3CC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s2s6s7;;s10;s4s7s10;s1s7;s3s6;s8;s13s14;s11;s5s15;s15;s17;s17;s18;s19;s22s23;s20;s21;s25s26;s1;s8;s8;s10;s10;s11;s11;s16;s19;s20;s21;s2;s22;s23;s3;s24;s25;s26;s27;s28;s28;s28;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1360.inp" -scrdir="/scratch/" chk=000073447.chk nprocshared=4 mem=3GB #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 000073447 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R51 R52 1 1 2 2 3 3 4 5 5 6 6 6 7 7 7 8 8 8 10 10 10 10 11 11 11 13 14 15 15 16 17 17 18 19 19 20 20 21 21 22 22 23 23 24 25 25 26 26 27 28 28 28 13 28 9 39 14 42 12 18 50 8 9 14 9 12 13 15 29 30 11 12 31 32 17 33 34 16 16 18 19 35 20 21 22 23 36 25 37 26 38 24 40 24 41 43 27 44 27 45 46 47 48 49 1.3633 1.4259 1.3648 0.9703 1.3627 0.9678 1.2458 1.3625 0.9725 1.4952 1.3948 1.395 1.3949 1.4588 1.3949 1.5139 1.0971 1.0986 1.5304 1.5377 1.0969 1.0967 1.5068 1.0977 1.0979 1.3948 1.3948 1.3843 1.3848 1.0872 1.3874 1.3872 1.3949 1.3948 1.0854 1.3949 1.0864 1.3948 1.0863 1.3948 1.0868 1.3949 1.0861 1.0861 1.3949 1.0861 1.3949 1.0861 1.0861 1.0945 1.0935 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A84 A85 13 9 14 18 8 8 9 9 9 12 6 6 6 15 15 29 2 2 6 11 11 11 12 12 31 10 10 10 17 17 33 4 4 7 1 1 7 3 3 6 8 8 18 13 13 14 11 11 20 5 5 15 15 15 23 17 17 25 17 17 26 18 18 24 19 19 24 22 22 23 20 20 27 21 21 27 25 25 26 1 1 1 47 47 48 1 2 3 5 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 28 39 42 50 9 14 14 12 13 13 15 29 30 29 30 30 6 7 7 12 31 32 31 32 32 17 33 34 33 34 34 7 10 10 7 16 16 6 16 16 18 19 19 14 35 35 20 21 21 15 22 22 23 36 36 25 37 37 26 38 38 24 40 40 24 41 41 23 43 43 27 44 44 27 45 45 26 46 46 47 48 49 48 49 49 116.9907 110.9474 111.8516 109.0516 120.1079 119.8934 119.9987 120.0733 120.0006 119.9261 113.8 109.4462 111.2218 112.649 106.7934 102.3152 119.8657 120.1327 120.0016 113.2638 109.8128 110.4815 108.3783 107.1424 107.563 111.6993 110.2896 109.9228 109.4976 109.9612 105.2735 120.5837 119.6035 119.8128 120.9689 119.036 119.9951 120.8202 119.1826 119.9972 119.99 118.5122 121.4978 120.0068 120.0462 119.9469 119.461 119.4544 121.0846 121.5082 119.2406 119.2513 119.247 121.8974 118.8523 119.4641 121.0819 119.4539 119.4558 121.0999 119.4442 120.0058 120.7863 119.2079 119.9996 120.0114 119.9888 119.9985 120.014 119.9874 119.99 120.007 120.0029 120.0023 120.0071 119.9906 120.0031 119.9926 120.0043 110.1341 108.2208 111.3735 108.5778 109.864 108.5987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D119 D120 28 28 13 13 13 39 39 42 42 50 50 9 9 9 14 14 14 8 8 14 14 8 8 9 9 12 12 13 13 9 9 13 13 9 9 12 12 6 6 29 29 30 30 12 12 12 31 31 31 32 32 32 11 11 31 31 32 32 10 10 33 33 34 34 1 1 7 7 3 3 6 6 8 8 19 19 8 8 18 18 11 11 21 21 11 11 20 20 5 5 15 15 15 15 36 36 17 17 37 37 17 17 38 38 18 18 40 40 19 19 41 41 20 20 44 44 21 21 45 45 1 1 1 1 1 2 2 3 3 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 13 13 28 28 28 9 9 14 14 18 18 8 8 8 8 8 8 9 9 9 9 14 14 14 14 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 17 17 17 17 17 17 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 24 24 24 24 24 24 24 24 27 27 27 27 27 27 27 27 7 16 47 48 49 6 7 6 16 15 22 15 29 30 15 29 30 2 7 2 7 3 16 3 16 2 6 2 6 4 10 4 10 1 16 1 16 18 19 18 19 18 19 17 33 34 17 33 34 17 33 34 4 7 4 7 4 7 20 21 20 21 20 21 14 35 14 35 13 35 13 35 5 22 5 22 23 36 23 36 25 37 25 37 26 38 26 38 24 40 24 40 24 41 24 41 27 44 27 44 27 45 27 45 23 43 23 43 22 43 22 43 26 46 26 46 25 46 25 46 -90.0082 89.9848 -67.4725 173.9773 54.676 -178.9087 1.0967 10.9279 -169.0643 179.8713 -0.1192 -104.9862 127.9964 15.6785 75.0029 -52.0144 -164.3324 -0.0068 179.9878 -179.9959 -0.0013 0.017 -179.9909 -179.9939 -0.0017 -0.0244 179.981 -179.9975 0.0079 -89.9926 90.0177 89.9805 -90.0092 179.9815 -0.0114 0.0084 -179.9846 -119.9969 59.9982 5.3346 -174.6704 116.8859 -63.119 -179.6311 -57.6186 58.0223 59.0585 -178.9289 -63.288 -59.4281 62.5845 178.2254 28.8251 -151.1852 150.9391 -29.0711 -93.2607 86.7291 -90.0153 90.0004 147.5178 -32.4665 32.3092 -147.6751 -179.9847 0.0681 0.0084 -179.9389 179.9905 -0.0622 -0.0018 179.9455 -0.0045 179.986 -179.9994 -0.0089 -179.9948 0.6696 0.0001 -179.3355 -179.9805 0.1372 0.0035 -179.8788 179.9846 -0.1395 0.0005 179.8765 -179.9925 -0.012 0.0168 179.9973 0.0008 -179.8555 179.3568 -0.4995 -0.0026 -179.9643 179.8816 -0.0801 -0.0055 179.9633 -179.8836 0.0853 -0.016 179.9573 -179.9969 -0.0235 0.0072 -179.9662 179.8635 -0.1099 -0.0023 -179.978 179.9594 -0.0163 0.0064 179.9821 -179.9624 0.0132 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 267 300 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 50 50 50 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= 22578 NPrTT= 116094 LenC2= 18082 LenP2D= 54837. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 1.75D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 267 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00251 0.00353 0.00453 0.00668 0.00922 0.00943 0.01539 0.01604 0.01659 0.01732 0.01821 0.01920 0.01980 0.02115 0.02146 0.02151 0.02156 0.02157 0.02157 0.02157 0.02157 0.02159 0.02163 0.02169 0.02179 0.02191 0.02201 0.02211 0.02214 0.02231 0.02241 0.02273 0.02291 0.02494 0.02541 0.02927 0.03245 0.03831 0.04686 0.05182 0.05495 0.05986 0.06654 0.07455 0.09065 0.09530 0.10101 0.10240 0.10757 0.11329 0.12700 0.13143 0.14247 0.15620 0.15861 0.15986 0.15992 0.15999 0.16000 0.16000 0.16000 0.16002 0.16009 0.16042 0.16089 0.16295 0.16644 0.19561 0.20744 0.21433 0.21887 0.21982 0.22004 0.22129 0.22132 0.22691 0.22780 0.23431 0.23590 0.24136 0.24641 0.24799 0.25118 0.25312 0.25513 0.26066 0.27073 0.28948 0.29406 0.30845 0.31809 0.32094 0.32418 0.32607 0.33401 0.33818 0.33930 0.33987 0.34196 0.34245 0.34390 0.34475 0.34513 0.35170 0.35211 0.35240 0.35262 0.35267 0.35269 0.35271 0.35295 0.35343 0.35575 0.37569 0.38617 0.40907 0.41440 0.42342 0.42407 0.42767 0.42942 0.43566 0.45276 0.45816 0.46292 0.46429 0.46465 0.46497 0.46702 0.46927 0.47573 0.47680 0.49192 0.49846 0.50707 0.51801 0.52788 0.54068 0.54875 0.63137 0.68865 0.82849 0.96448 1.59672 RFO step: Lambda=-2.71777056D-08. 1 2 3 0.00149126 0.00000124 0.00000000 0.00000074 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 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 A84 A85 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 D119 D120 2.64611 2.77324 2.59653 2.01718 2.61344 1.91556 2.47138 2.70091 1.86478 2.88265 2.68025 2.67793 2.75248 2.76483 2.72997 2.88662 2.08952 2.08329 2.92671 2.87368 2.09133 2.09156 2.87545 2.08754 2.08794 2.64593 2.68663 2.67535 2.67697 2.06179 2.68221 2.68212 2.66488 2.67061 2.07015 2.67098 2.07412 2.67098 2.07397 2.66998 2.07480 2.67162 2.06902 2.06955 2.67287 2.07163 2.67278 2.07165 2.07105 2.09059 2.07820 2.09046 2.06071 1.84577 1.99020 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0.00001 0.00008 0.00006 0.00007 -0.00004 -0.00002 -0.00004 0.00000 -0.00006 -0.00002 0.00003 0.00002 0.00001 0.00001 0.00002 0.00002 -0.00005 -0.00005 0.00004 0.00002 0.00003 0.00000 0.00000 0.00002 -0.00004 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00003 -0.00003 -0.00003 2.64610 2.77323 2.59655 2.01710 2.61338 1.91554 2.47138 2.70098 1.86479 2.88268 2.68023 2.67792 2.75248 2.76483 2.72998 2.88659 2.08951 2.08329 2.92670 2.87366 2.09133 2.09157 2.87545 2.08755 2.08792 2.64595 2.68662 2.67536 2.67698 2.06179 2.68220 2.68214 2.66488 2.67060 2.07016 2.67100 2.07411 2.67096 2.07397 2.66997 2.07480 2.67162 2.06902 2.06955 2.67285 2.07163 2.67280 2.07165 2.07105 2.09059 2.07820 2.09047 2.06071 1.84574 1.99024 1.95009 2.08671 2.14365 2.05255 2.06345 2.03064 2.18909 1.99411 1.91511 1.86888 1.91555 1.88819 1.87788 2.04716 2.09205 2.14392 1.97566 1.93242 1.93123 1.90290 1.90143 1.81290 1.93781 1.90150 1.90203 1.93392 1.93369 1.85255 2.07798 2.04194 2.16326 2.03444 2.13038 2.11836 2.14563 2.01340 2.12400 2.12061 2.11851 2.04405 2.09613 2.14021 2.04676 2.11011 2.10919 2.06347 2.02996 2.11269 2.14052 2.11962 2.05774 2.10579 2.11232 2.08148 2.08935 2.11224 2.08166 2.08924 2.07633 2.10690 2.09995 2.09379 2.09381 2.09558 2.09194 2.08790 2.10334 2.09670 2.09242 2.09404 2.09682 2.09235 2.09400 2.08481 2.09919 2.09917 1.93834 1.83011 1.93858 1.91936 1.91635 1.91959 -3.13967 0.00712 -1.07774 3.13308 1.06032 -3.12326 0.00795 -0.26658 2.89321 -3.08553 0.05985 -1.68271 2.44088 0.40767 1.48472 -0.67487 -2.70808 0.04938 -3.08150 -3.11672 0.03559 -0.05067 3.07160 3.11629 -0.04463 -0.00056 3.13006 -3.13939 -0.00878 -0.00372 3.13886 3.13483 -0.00577 3.13631 -0.01043 -0.00230 3.13415 -1.62498 1.50927 0.53437 -2.61456 2.57869 -0.57025 -3.12931 -0.99481 1.01930 1.01106 -3.13762 -1.12351 -0.98931 1.14519 -3.12388 0.00505 -3.13751 2.16415 -0.97842 -2.15142 0.98921 -1.55253 1.55766 2.61509 -0.55791 0.56355 -2.60944 3.13786 0.01108 0.00170 -3.12507 -3.13253 -0.00498 0.02701 -3.12862 0.01331 -3.13213 -3.12124 0.01650 3.13778 -0.01151 -0.01085 3.12305 3.10899 -0.04156 -0.00201 3.13063 -3.10891 0.04189 0.00210 -3.13028 3.12784 -0.00926 -0.00973 3.13636 -0.00126 -3.13957 -3.13494 0.00993 -0.00031 3.13497 -3.13291 0.00237 0.00013 -3.13496 3.13247 -0.00262 -0.00313 3.14157 3.13399 -0.00449 0.00846 -3.13627 -3.13641 0.00204 0.00257 3.13691 -3.13270 0.00163 -0.00248 -3.13682 3.13260 -0.00174 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000007 0.006241 0.001491 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.595405e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 2 2 3 3 4 5 5 6 6 6 7 7 7 8 8 8 10 10 10 10 11 11 11 13 14 15 15 16 17 17 18 19 19 20 20 21 21 22 22 23 23 24 25 25 26 26 27 28 28 28 13 28 9 39 14 42 12 18 50 8 9 14 9 12 13 15 29 30 11 12 31 32 17 33 34 16 16 18 19 35 20 21 22 23 36 25 37 26 38 24 40 24 41 43 27 44 27 45 46 47 48 49 1.4003 1.4675 1.374 1.0674 1.383 1.0137 1.3078 1.4293 0.9868 1.5254 1.4183 1.4171 1.4565 1.4631 1.4446 1.5275 1.1057 1.1024 1.5487 1.5207 1.1067 1.1068 1.5216 1.1047 1.1049 1.4002 1.4217 1.4157 1.4166 1.0911 1.4194 1.4193 1.4102 1.4132 1.0955 1.4134 1.0976 1.4134 1.0975 1.4129 1.0979 1.4138 1.0949 1.0952 1.4144 1.0963 1.4144 1.0963 1.096 1.1063 1.0997 1.1062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A84 A85 13 9 14 18 8 8 9 9 9 12 6 6 6 15 15 29 2 2 6 11 11 11 12 12 31 10 10 10 17 17 33 4 4 7 1 1 7 3 3 6 8 8 18 13 13 14 11 11 20 5 5 15 15 15 23 17 17 25 17 17 26 18 18 24 19 19 24 22 22 23 20 20 27 21 21 27 25 25 26 1 1 1 47 47 48 1 2 3 5 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 28 39 42 50 9 14 14 12 13 13 15 29 30 29 30 30 6 7 7 12 31 32 31 32 32 17 33 34 33 34 34 7 10 10 7 16 16 6 16 16 18 19 19 14 35 35 20 21 21 15 22 22 23 36 36 25 37 37 26 38 38 24 40 40 24 41 41 23 43 43 27 44 44 27 45 45 26 46 46 47 48 49 48 49 49 118.0702 105.7547 114.0303 111.7343 119.5605 122.8208 117.6027 118.2251 116.3483 125.4264 114.2518 109.7279 107.0818 109.753 108.1843 107.5941 117.2934 119.868 122.8357 113.1987 110.7209 110.6489 109.028 108.9419 103.8723 111.0291 108.9496 108.9774 110.805 110.7924 106.1426 119.0561 116.997 123.9469 116.5638 122.0622 121.3734 122.9354 115.3587 121.6973 121.5003 121.3816 117.1168 120.0981 122.6274 117.2695 120.898 120.85 118.2284 116.3082 121.0495 122.6419 121.445 117.9005 120.653 121.0268 119.2613 119.7099 121.0228 119.2701 119.705 118.965 120.7167 120.3177 119.9652 119.9665 120.068 119.8594 119.6278 120.5125 120.1325 119.887 119.9794 120.1387 119.8825 119.9777 119.4504 120.2744 120.2739 111.0597 104.8569 111.0721 109.9708 109.7992 109.9844 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D118 D119 28 28 13 13 13 39 39 42 42 50 50 9 9 9 14 14 14 8 8 14 14 8 8 9 9 12 12 13 13 9 9 13 13 9 9 12 12 6 6 29 29 30 30 12 12 12 31 31 31 32 32 32 11 11 31 31 32 32 10 10 33 33 34 34 1 1 7 7 3 3 6 6 8 8 19 19 8 8 18 18 11 11 21 21 11 11 20 20 5 5 15 15 15 15 36 36 17 17 37 37 17 17 38 38 18 18 40 40 19 19 41 41 20 20 44 44 21 21 45 1 1 1 1 1 2 2 3 3 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 13 13 28 28 28 9 9 14 14 18 18 8 8 8 8 8 8 9 9 9 9 14 14 14 14 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 17 17 17 17 17 17 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 24 24 24 24 24 24 24 24 27 27 27 27 27 27 27 7 16 47 48 49 6 7 6 16 15 22 15 29 30 15 29 30 2 7 2 7 3 16 3 16 2 6 2 6 4 10 4 10 1 16 1 16 18 19 18 19 18 19 17 33 34 17 33 34 17 33 34 4 7 4 7 4 7 20 21 20 21 20 21 14 35 14 35 13 35 13 35 5 22 5 22 23 36 23 36 25 37 25 37 26 38 26 38 24 40 24 40 24 41 24 41 27 44 27 44 27 45 27 45 23 43 23 43 22 43 22 43 26 46 26 46 25 46 25 -179.9173 0.3728 -61.7165 179.5463 60.7867 -178.9541 0.4488 -15.2987 165.7508 -176.7702 3.4514 -96.3929 139.8727 23.3768 85.0949 -38.6395 -155.1355 2.8251 -176.5587 -178.5857 2.0305 -2.9046 175.9808 178.5557 -2.5589 -0.0109 179.3575 -179.8583 -0.4899 -0.2277 179.8216 179.6045 -0.3462 179.6827 -0.6053 -0.1523 179.5597 -93.0952 86.4771 30.6257 -149.802 147.7556 -32.6721 -179.3012 -57.0025 58.397 57.9221 -179.7791 -64.3796 -56.6913 65.6075 -178.993 0.2796 -179.7687 123.9899 -56.0585 -123.2735 56.6781 -88.8259 89.3754 149.9591 -31.8396 32.4158 -149.3828 179.7918 0.6317 0.0956 -179.0645 -179.4808 -0.2766 1.5544 -179.2414 0.7611 -179.4644 -178.8286 0.9459 179.7858 -0.6564 -0.6239 178.9338 178.1342 -2.3797 -0.1132 179.3728 -178.1286 2.3953 0.1197 -179.3564 179.2088 -0.5347 -0.5553 179.7013 -0.07 -179.8845 -179.6157 0.5699 -0.0193 179.6192 -179.503 0.1355 0.0062 -179.6209 179.4801 -0.147 -0.1818 179.998 179.5627 -0.2575 0.4851 -179.6963 -179.7007 0.118 0.1471 179.7311 -179.4911 0.0929 -0.1406 -179.7246 179.4861 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 356.24309999999974 AuxInfo=1/0/N:28,27,25,26,23,24,20,21,19,22,11,10,8,16,17,15,6,18,12,14,13,7,9,5,4,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,25.1/rA:50OOOO1OC3C3CC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s2s6s7;;s10;s4s7s10;s1s7;s3s6;s8;s13s14;s11;s5s15;s15;s17;s17;s18;s19;s22s23;s20;s21;s25s26;s1;s8;s8;s10;s10;s11;s11;s16;s19;s20;s21;s2;s22;s23;s3;s24;s25;s26;s27;s28;s28;s28;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.791580 0.000000 4.755130 4.786095 0.000000 3.380395 3.367031 6.336142 0.000000 7.707063 5.665810 3.272447 8.383388 0.000000 4.152935 2.388285 2.398025 4.486477 3.943782 0.000000 2.400317 2.391562 4.152279 2.351519 6.347296 2.415943 0.000000 5.648091 2.826580 2.841092 5.636814 2.856989 1.495186 3.786267 0.000000 3.668193 1.364770 3.666395 3.224976 5.237169 1.394798 1.394871 2.504660 0.000000 3.554053 3.540657 6.513965 2.410295 8.436364 4.676803 2.592941 5.806391 3.431927 0.000000 4.916367 4.189118 7.876159 2.843628 9.541946 5.845491 3.862640 6.805751 4.500338 1.530434 0.000000 2.825837 2.812211 5.611070 1.245835 7.675692 3.751501 1.458810 4.976527 2.472479 1.537741 2.562402 0.000000 1.363277 3.663169 3.653498 3.222934 6.424479 2.789789 1.394947 4.284973 2.416060 3.429902 4.848231 2.470713 0.000000 3.652909 3.661017 1.362650 4.998643 4.066778 1.394964 2.789722 2.502101 2.415989 5.187775 6.538721 4.248532 2.415965 0.000000 6.408688 3.720231 3.241549 6.690787 2.396657 2.520803 4.677156 1.513917 3.480156 6.358318 7.381489 5.840067 5.087619 3.218988 0.000000 2.376930 4.154457 2.378203 4.484994 5.422057 2.415993 2.415929 3.784527 2.789689 4.675264 6.117311 3.750298 1.394796 1.394824 4.486199 0.000000 5.898987 5.331469 8.873494 4.314716 10.445131 6.926171 5.062859 7.827943 5.660558 2.513543 1.506791 3.895366 5.929197 7.582485 8.174067 7.147344 0.000000 7.373168 5.062436 3.427243 7.959236 1.362483 3.583398 5.872659 2.510621 4.735042 7.671008 8.744039 7.121635 6.080819 3.915128 1.384277 5.234080 9.512366 0.000000 6.462504 3.615369 4.167784 6.597925 3.665861 3.067030 4.668073 2.492244 3.582173 5.805934 6.742980 5.619983 5.227421 3.865333 1.384842 4.888722 7.328402 2.416019 0.000000 6.793971 5.457040 9.147707 5.257100 10.335518 7.146425 5.655970 7.836471 5.969165 3.327479 2.500300 4.695511 6.617573 7.929239 7.975371 7.696213 1.387362 9.287662 6.965464 0.000000 6.242565 6.544052 9.738255 5.003812 11.560041 7.954773 5.906174 8.977543 6.710831 3.327168 2.500110 4.690540 6.555607 8.448129 9.332564 7.824223 1.387238 10.645201 8.500631 2.415897 0.000000 8.286250 6.072120 4.469403 9.006557 2.378829 4.749164 6.876394 3.789351 5.802840 8.413521 9.470901 8.070049 7.055439 5.004784 2.397711 6.217693 10.062738 1.394898 2.789648 9.692662 11.177999 0.000000 7.487596 4.930871 5.059712 7.829565 4.152198 4.372749 5.881206 3.777196 4.907632 6.756731 7.662177 6.781839 6.334836 4.966007 2.398079 5.930005 8.030003 2.789796 1.394820 7.497099 9.159174 2.415924 0.000000 8.337520 6.017787 5.186884 8.949621 3.653881 5.069055 6.880138 4.282681 5.874171 8.012090 8.990271 7.922433 7.166430 5.451179 2.768845 6.522718 9.394601 2.416040 2.415933 8.883822 10.499292 1.394823 1.394865 0.000000 7.870863 6.767509 10.251842 6.583091 11.379326 8.354757 6.918092 9.011719 7.245485 4.550251 3.782118 5.997394 7.780177 9.081409 8.998544 8.822406 2.402948 10.256726 7.880186 1.394862 2.789825 10.516891 8.216088 9.579081 0.000000 7.400011 7.670980 10.782015 6.382554 12.501995 9.055824 7.124019 10.019799 7.867682 4.549906 3.781886 5.993406 7.727434 9.537747 10.220731 8.934200 2.402721 11.500408 9.264979 2.789579 1.394841 11.899764 9.756415 11.093744 2.416007 0.000000 8.139451 7.767327 11.017522 7.063016 12.418858 9.234182 7.565733 10.035151 8.101330 5.051634 4.281287 6.550163 8.275929 9.824440 10.069887 9.387675 2.774497 11.322561 8.986597 2.415851 2.415979 11.594576 9.327135 10.669310 1.394862 1.394859 0.000000 1.425855 5.513880 5.469973 3.480076 8.476859 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13.881028 14.684486 14.880811 10.266498 5.941466 5.920003 9.997474 10.796604 11.318824 10.562939 8.407149 4.356325 11.860774 13.470699 7.628153 2.508542 2.518369 5.878006 0.000000 6.888135 9.477643 11.486838 7.269067 13.400169 10.302687 7.852675 11.653804 9.158076 5.411135 4.735750 6.804456 7.932340 10.287511 12.158999 9.196209 3.455104 13.038322 11.974416 2.178009 3.915720 13.708469 12.681945 13.536667 1.096259 3.438088 2.179904 7.372697 12.443170 11.666203 4.968519 5.665497 5.555903 4.816120 9.498795 11.407393 2.503649 5.013163 8.637944 14.472057 12.701586 12.211885 14.186869 0.000000 6.900674 9.459936 11.506196 7.248021 13.705930 10.291300 7.850266 11.608279 9.149085 5.415882 4.735085 6.797101 7.939330 10.297712 12.589103 9.209285 3.455006 13.608133 12.682625 3.915623 2.177971 14.623155 13.751547 14.687750 3.438093 1.096270 2.179851 7.393532 12.163590 11.445448 5.690922 4.964856 4.812581 5.553587 9.524264 12.010692 5.013150 2.503460 8.614093 15.446543 13.953269 12.309840 15.559659 4.346574 0.000000 7.547882 10.463238 12.346340 8.187721 14.502117 11.236021 8.726127 12.622968 10.098080 6.173968 5.472241 7.674669 8.715272 11.157411 13.380677 9.982576 3.951015 14.308874 13.358993 3.444950 3.444964 15.157457 14.248080 15.126171 2.182817 2.182767 1.095954 7.893958 13.284083 12.575449 6.030137 6.012548 5.963991 5.964542 10.214556 12.748478 4.348816 4.348668 9.606375 15.932809 14.365983 13.156175 15.884843 2.514730 2.514649 0.000000 2.131742 6.426072 4.752806 6.169325 7.163369 5.192242 4.132506 6.640951 5.141754 4.712748 6.163464 4.896459 2.784601 4.175254 7.223339 2.827218 6.483907 7.486797 7.891235 6.675387 7.013133 8.358535 8.720476 8.939928 7.352233 7.660914 7.820895 1.106291 6.941042 7.301777 4.077871 4.448211 6.846984 6.605757 2.319195 7.959757 6.595296 7.192948 6.496949 8.775052 9.382799 5.685389 9.743038 7.764468 8.278492 8.537818 0.000000 2.047118 6.915122 6.105438 6.083155 8.612326 6.134522 4.466774 7.647379 5.756659 4.112129 5.387563 4.784835 3.329196 5.326401 8.429227 3.907317 5.376529 8.895849 9.015018 5.629863 5.642978 9.856935 9.960285 10.355874 6.113909 6.125877 6.350125 1.099734 7.976783 8.117354 3.570115 3.559575 6.048597 6.047607 3.619097 8.893955 5.817353 5.840231 6.744927 10.368379 10.545114 7.067317 11.202559 6.624210 6.643929 7.006134 1.806752 0.000000 2.131847 6.416461 4.749748 6.166216 7.384846 5.173383 4.127606 6.599719 5.131632 4.721385 6.174098 4.896466 2.778235 4.167596 7.516337 2.819562 6.495403 7.886636 8.335647 7.009001 6.703023 8.970571 9.367599 9.660241 7.658064 7.378114 7.832076 1.106226 6.720694 7.150581 4.457945 4.089283 6.620162 6.853882 2.322361 8.320395 7.176675 6.635857 6.488221 9.429118 10.094749 5.753678 10.573262 8.266092 7.800008 8.548644 1.810161 1.806848 0.000000 7.867850 6.450544 3.268287 8.566072 0.986802 4.494337 6.840452 3.831111 5.845837 9.418302 10.728321 8.201978 6.632553 4.263655 3.261977 5.482151 11.929255 2.015218 4.426987 12.445711 12.708024 2.539602 4.702987 3.941968 13.632002 13.872490 14.309022 8.109958 3.415375 4.793900 9.340453 9.595948 10.933068 10.717235 5.657062 5.378500 12.032903 12.512125 7.460349 2.366749 5.784081 2.337795 4.660297 14.126481 14.537109 15.268005 7.656645 9.197545 7.953291 0.000000 0.4018943 0.0681998 0.0628399 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= 305 305 305 305 305 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 22578 NPrTT= 116094 LenC2= 17341 LenP2D= 52531. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 1.98D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 297 297 297 298 298 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1263.60521528510 -1263.77829913653 -0.173083851432 -1263.95765202403 -0.179352887495 -1262.58810909187 1.369542932158 -1263.92433352686 -1.336224434991 -1264.09135830278 -0.167024775925 -1264.09310704902 -0.001748746236 -1264.09358846512 -0.000481416096 -1264.09370383891 -0.000115373791 -1264.09370962075 -0.000005781847 -1264.09370042093 0.000009199826 -1264.09371608382 -0.000015662888 -1264.09371249054 0.000003593280 -1264.09371641221 -0.000003921675 -1264.09371658439 -0.000000172182 -1264.09371658526 -0.000000000865 -1264.09371658537 -0.000000000111 -1264.09371658544 -0.000000000072 -1264.09371659 18 1.259937985773e+03 -7.912150783360e+03 2.907237082148e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337466 IEndB= 337466 NGot= 402653184 MDV= 402437659 LenX= 402437659 LenY= 402332242 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. -6.08951349e-01 -8.52804701e-01 -1.61904243e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.028832908 -0.007404829 -0.026761212 -0.011099402 -0.023747222 0.020267032 -0.010475934 0.014347436 -0.022010065 0.010596537 0.019042027 0.023159960 -0.007676752 0.034604050 0.015182944 -0.001861382 -0.015796839 0.019204435 -0.000865901 -0.000387914 -0.008203842 -0.005937753 -0.002136168 0.016505330 -0.005078126 0.015781246 -0.021589655 -0.013961549 0.000576279 0.007289230 0.005462827 0.005304239 0.004409714 0.027679019 -0.011019944 -0.009280577 -0.028012226 -0.007256947 0.005767289 0.015667923 0.003455065 0.000629811 0.008804895 0.033091542 0.018887561 -0.005704201 0.008909140 -0.012959348 -0.018876629 0.018947613 0.016122977 0.004209674 -0.029794491 -0.015203505 0.005701623 -0.014940301 -0.007091618 -0.002709157 -0.014817430 0.000160805 0.011561920 0.005358661 -0.008681844 -0.005410831 -0.010449057 -0.006490220 0.011264554 -0.010122234 -0.003393659 -0.004679894 -0.007845404 -0.005614734 -0.002694385 -0.012817016 0.000627014 0.009642543 0.004744395 -0.007075547 0.008379798 -0.008994328 -0.006005285 0.003109391 0.018845162 0.005163692 -0.009856798 0.001041127 -0.001313279 0.007647791 0.001080183 0.002075902 -0.002255008 -0.004665326 -0.006184742 0.001199713 0.002275897 -0.007337187 -0.000423187 0.005847438 0.000185140 -0.003976998 -0.003108066 0.004691891 -0.001024951 0.002513827 -0.003337077 0.004588319 0.005410002 0.003483853 -0.005580044 -0.000575324 0.004468377 -0.000186606 0.007092752 0.001188116 0.015813993 0.000810587 0.008189670 -0.008524480 -0.000443971 -0.002067021 0.004042313 -0.004545928 -0.001871299 -0.017061694 -0.011925507 0.011280402 -0.002318896 -0.004796850 -0.003367199 -0.000719227 -0.006850051 0.000448919 0.005580321 0.001984285 -0.003460687 0.004293344 -0.004381159 -0.002825458 -0.007385041 0.006480356 0.000884744 0.003936360 -0.000037004 -0.004422210 0.001118390 0.000562935 0.009128519 -0.014777103 0.000753067 -0.002856059 0.034604050 0.011102493 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1264.16995674332 -1264.16997086276 -0.000014119436 -1264.16997085969 0.000000003068 -1264.16997090351 -0.000000043819 -1264.16997091364 -0.000000010127 -1264.16997091469 -0.000000001057 -1264.16997091468 0.000000000017 -1264.16997091471 -0.000000000033 -1264.16997091 8 1.257950039365e+03 -7.801134186459e+03 2.853405477257e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337466 IEndB= 337466 NGot= 402653184 MDV= 402437659 LenX= 402437659 LenY= 402332242 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|50 H 1S|2S 1.13232 0.85936 0.94335 0.90582 1.13312 1.21261 1.08776 0.34274 0.39097 0.26668 1.13230 0.85943 0.94332 0.90852 1.21104 1.15201 1.09109 0.37764 0.41152 0.34387 1.13223 0.85950 0.94104 0.89586 1.00862 1.22087 1.24467 0.20187 0.46802 0.45856 1.13245 0.85929 0.95662 0.90702 1.29784 1.05611 1.04034 0.45823 0.36523 0.28161 1.13222 0.85960 0.93189 0.91493 1.14997 1.09588 1.22930 0.40420 0.37149 0.45330 1.17424 0.81392 0.73848 0.39620 0.88534 0.87089 0.87533 -0.09765 0.14370 -0.00812 1.17417 0.81392 0.73107 0.49459 0.88785 0.88590 0.88551 -0.04516 0.15536 -0.00358 1.17417 0.81417 0.71201 0.77185 0.88166 0.90091 0.92437 0.13497 0.18658 0.23414 1.17448 0.81372 0.76994 0.39278 0.94980 0.78223 0.78219 0.04627 0.13828 0.08000 1.17426 0.81402 0.72772 0.65029 0.84328 0.92291 0.91626 0.06250 0.20246 0.16867 1.17423 0.81414 0.71909 0.70738 0.85073 0.92304 0.90858 0.06140 0.22704 0.17146 1.17464 0.81367 0.78591 0.37266 0.94313 0.72585 0.78226 -0.01763 0.13123 0.07838 1.17447 0.81375 0.77140 0.37424 0.82363 0.84454 0.85247 0.01652 0.10144 -0.00047 1.17448 0.81379 0.77319 0.36490 0.82546 0.80690 0.88538 0.04204 0.13040 0.06062 1.17438 0.81394 0.75526 0.37547 0.84796 0.91667 0.82274 -0.02288 -0.11501 0.06462 1.17419 0.81406 0.73562 0.55435 0.88847 0.88264 0.90846 0.12332 0.25800 0.21478 1.17443 0.81394 0.75632 0.40632 0.87636 0.85941 0.83383 -0.08502 -0.09902 -0.02820 1.17446 0.81385 0.76896 0.37017 0.91213 0.74877 0.86368 0.05480 -0.01283 0.11928 1.17441 0.81402 0.75529 0.55759 0.87700 0.90372 0.82683 0.19653 0.01028 0.23444 1.17440 0.81404 0.75157 0.55173 0.88821 0.87835 0.84366 0.14240 0.21860 0.15260 1.17440 0.81404 0.75158 0.55217 0.88400 0.86868 0.85747 0.09878 0.17995 0.23535 1.17433 0.81412 0.74545 0.53590 0.87640 0.90745 0.85145 0.19226 0.06883 0.22721 1.17439 0.81416 0.75275 0.52706 0.85437 0.93505 0.82138 0.07775 0.13788 0.15349 1.17442 0.81415 0.75581 0.52876 0.86634 0.91556 0.81976 0.11774 0.07092 0.14915 1.17442 0.81415 0.75518 0.52074 0.88070 0.86979 0.85130 0.05035 0.11729 0.19805 1.17442 0.81415 0.75523 0.52069 0.88634 0.87460 0.84084 0.09640 0.16590 0.10293 1.17442 0.81418 0.75401 0.53405 0.89683 0.86099 0.84565 0.16183 0.06799 0.13596 1.17435 0.81430 0.74909 0.68954 0.98305 0.87500 0.77536 0.22696 0.14415 0.10062 0.51032 0.23795 0.50687 0.22393 0.50535 0.23496 0.50518 0.23417 0.51114 0.26028 0.51127 0.26141 0.51062 0.22732 0.51176 0.21440 0.51634 0.25064 0.51632 0.25014 0.42878 0.19019 0.51290 0.26800 0.51525 0.25440 0.44853 0.13134 0.51544 0.25416 0.51652 0.26155 0.51650 0.26146 0.51621 0.25843 0.51125 0.26039 0.51255 0.23902 0.51116 0.25905 0.47597 0.14431 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 50 O O O O O C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.274731 -0.430718 -0.431251 -0.354735 -0.542769 0.207672 0.020375 -0.734833 0.070301 -0.482360 -0.557095 0.209901 0.228016 0.122840 0.366855 -0.553897 0.491619 0.186736 -0.350097 -0.415568 -0.416422 -0.393402 -0.248290 -0.212619 -0.231983 -0.231488 -0.245903 -0.532427 0.251735 0.269200 0.259689 0.260649 0.228584 0.227321 0.262058 0.273838 0.233018 0.233541 0.381033 0.219099 0.230349 0.420127 0.230403 0.221928 0.222044 0.225354 0.228367 0.248429 0.229788 0.379719 0.00000 -1.31944987e+00 4.33333809e-01 -1.66735318e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3537 1.1014 -4.2380 5.5155 -130.4493 -155.9216 -161.1269 10.4444 1.7810 -0.1819 18.7167 -6.7557 -11.9610 10.4444 1.7810 -0.1819 -257.1052 2.2547 -73.0009 -3.6826 28.7836 -128.9907 11.5255 32.9170 -23.5749 12.6403 -16444.1422 -2038.4859 -1535.7913 -229.4035 784.9415 -368.5559 348.8668 470.1318 365.5453 -3294.8416 -3362.0549 -574.3035 320.7350 106.5674 -197.2320 0 -1264.1699709 5.952E-9 9.52E-6 13.9153722,-5.0226618,-8.8927103,7.7651771,1.3241261,-0.1352342 C01 [X(C23H22O5)] -1.3194499 0.4333338 -1.6673532 @ 0.000012057 -0.000025326 -0.000006795 -0.000007827 -0.000010086 0.000002947 -0.000004566 -0.000005800 -0.000001256 0.000005535 0.000010140 0.000013475 -0.000003490 0.000035355 -0.000004355 0.000001944 -0.000000378 0.000002419 -0.000011164 0.000030017 0.000017453 -0.000009508 -0.000000299 0.000013415 0.000014459 0.000010125 -0.000021945 -0.000007703 0.000027736 0.000027902 0.000005485 -0.000005533 -0.000010511 0.000020814 -0.000039826 -0.000024862 -0.000007435 0.000006978 -0.000004626 0.000008364 -0.000005020 -0.000004054 0.000009415 0.000006788 -0.000001605 -0.000012422 0.000015191 0.000000317 -0.000004930 -0.000010478 -0.000006364 0.000003202 -0.000025333 -0.000004743 -0.000000559 -0.000007888 0.000002906 0.000005768 -0.000003919 0.000009633 0.000002526 0.000011989 -0.000012261 -0.000008048 0.000005810 0.000001294 -0.000000754 0.000003397 -0.000000711 0.000006430 -0.000004549 0.000004152 0.000006860 0.000008018 -0.000001271 -0.000010781 0.000001221 0.000005212 -0.000003289 -0.000007236 -0.000007233 -0.000006907 0.000004201 -0.000004037 0.000004799 -0.000009134 0.000002669 0.000001034 0.000005440 0.000001643 -0.000006983 -0.000009088 0.000002941 -0.000002634 0.000006504 -0.000006291 0.000002643 -0.000006843 0.000008433 -0.000003514 0.000008932 -0.000008854 -0.000003489 -0.000006373 0.000005104 -0.000001267 -0.000000517 0.000000391 0.000000500 0.000003127 -0.000000585 0.000001515 0.000001272 -0.000001026 0.000003062 -0.000000838 -0.000012176 0.000003154 -0.000001327 0.000005672 -0.000000100 -0.000000563 -0.000000629 0.000004284 -0.000006579 0.000008027 0.000000843 -0.000002355 0.000003522 -0.000000594 0.000001236 -0.000001719 -0.000000424 0.000000377 -0.000002358 -0.000001475 0.000000922 -0.000001634 0.000005242 -0.000000379 0.000003534 -0.000001667 -0.000001022 0.000004258 -0.000007665 0.000000531 0.000004580 -0.000000739 -0.000008621 0.000000002 356.24309999999974 AuxInfo=1/0/N:28,27,25,26,23,24,20,21,19,22,11,10,8,16,17,15,6,18,12,14,13,7,9,5,4,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,25.1/rA:50OOOO1OC3C3CC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s2s6s7;;s10;s4s7s10;s1s7;s3s6;s8;s13s14;s11;s5s15;s15;s17;s17;s18;s19;s22s23;s20;s21;s25s26;s1;s8;s8;s10;s10;s11;s11;s16;s19;s20;s21;s2;s22;s23;s3;s24;s25;s26;s27;s28;s28;s28;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000073447 EM64L-G09RevD.01 7-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C23H22O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 356.24309999999974 0 1 AuxInfo=1/0/N:28,27,25,26,23,24,20,21,19,22,11,10,8,16,17,15,6,18,12,14,13,7,9,5,4,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,25.1/rA:50OOOO1OC3C3CC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s2s6s7;;s10;s4s7s10;s1s7;s3s6;s8;s13s14;s11;s5s15;s15;s17;s17;s18;s19;s22s23;s20;s21;s25s26;s1;s8;s8;s10;s10;s11;s11;s16;s19;s20;s21;s2;s22;s23;s3;s24;s25;s26;s27;s28;s28;s28;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2950.inp" -scrdir="/scratch/" chk=000073447-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000073447 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000153 0.000047 0.086404 0.024466 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.936899e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2425.6086928565 324 760 324 100 100 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 50 50 50 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 0 356.24309999999974 AuxInfo=1/0/N:28,27,25,26,23,24,20,21,19,22,11,10,8,16,17,15,6,18,12,14,13,7,9,5,4,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,25.1/rA:50OOOO1OC3C3CC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s2s6s7;;s10;s4s7s10;s1s7;s3s6;s8;s13s14;s11;s5s15;s15;s17;s17;s18;s19;s22s23;s20;s21;s25s26;s1;s8;s8;s10;s10;s11;s11;s16;s19;s20;s21;s2;s22;s23;s3;s24;s25;s26;s27;s28;s28;s28;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.868041 0.000000 4.820114 4.842194 0.000000 4.223614 2.440154 6.411760 0.000000 7.153075 5.487427 2.667879 7.632483 0.000000 4.268386 2.384712 2.460054 4.208460 3.554958 0.000000 2.420114 2.450065 4.245066 2.389461 5.962503 2.524586 0.000000 5.791802 2.803646 2.998909 5.113003 2.847451 1.525433 3.907154 0.000000 3.731659 1.374026 3.719030 2.790619 4.906962 1.418329 1.456546 2.544280 0.000000 2.745462 4.353012 6.710516 2.414208 8.566691 5.153687 2.634006 6.473867 3.934849 0.000000 4.264445 5.111386 8.157063 2.736658 9.849548 6.392036 3.955309 7.574158 5.054149 1.548748 0.000000 2.919538 2.834445 5.707104 1.307800 7.306793 3.829688 1.463085 5.043808 2.505564 1.520688 2.562540 0.000000 1.400261 3.730957 3.665302 3.741935 5.861028 2.868644 1.444640 4.392702 2.465015 3.150807 4.675729 2.584175 0.000000 3.741610 3.667537 1.382975 5.045665 3.478469 1.417099 2.865226 2.584269 2.425358 5.372861 6.793896 4.325953 2.445042 0.000000 6.616358 3.552117 3.570269 5.841416 2.416747 2.564081 4.777655 1.527533 3.461447 7.268069 8.317958 5.848571 5.247537 3.406790 0.000000 2.450044 4.195995 2.370240 4.868627 4.789314 2.479231 2.480639 3.891765 2.822206 4.549995 6.068791 3.851148 1.400165 1.421705 4.700610 0.000000 4.817256 6.586304 9.207783 4.249632 11.084488 7.669300 5.159478 8.940296 6.398757 2.530861 1.521623 3.898392 5.579873 7.888539 9.692382 6.971177 0.000000 7.267445 4.893456 3.470335 7.097784 1.429259 3.456442 5.760595 2.568573 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2.529448 5.867525 5.112812 3.441107 3.484626 4.735137 3.911774 5.243792 6.790692 4.767304 2.190480 2.152453 5.460057 1.091054 7.527404 5.648979 6.408244 8.028640 8.045617 6.708930 7.361389 7.497673 8.942987 8.958159 9.377720 2.525293 4.819584 5.509862 4.989164 5.001383 7.206030 7.199739 0.000000 6.922850 2.746979 5.300455 4.830430 4.571932 3.406264 4.702825 2.745308 3.424485 6.733543 7.437597 5.276131 5.665294 4.646985 2.158499 5.646073 8.900026 3.404814 1.095475 9.473754 9.882855 3.918470 2.185383 3.444949 10.863751 11.223254 11.673604 8.033597 3.730328 2.478951 6.961857 7.372673 7.449997 7.055386 6.603839 0.000000 5.365463 7.117001 9.583278 4.950080 11.265708 8.133360 5.745079 9.392747 6.922620 3.449052 2.759666 4.617253 6.103859 8.314348 9.831474 7.413946 2.177664 10.783261 9.555205 1.097578 3.431814 11.437527 10.266527 11.192569 2.177188 3.916925 3.442764 6.238140 10.257615 9.352199 3.041607 4.092465 3.743239 2.519202 7.923041 8.947622 0.000000 5.382006 7.093751 9.606890 4.919436 11.627600 8.119357 5.742203 9.336665 6.911120 3.456872 2.758748 4.606788 6.113389 8.327392 10.358245 7.430602 2.177650 11.465061 10.428044 3.431804 1.097496 12.518027 11.560214 12.558692 3.916950 2.177070 3.442663 6.263198 9.917532 9.076101 4.116199 3.051980 2.513438 3.739383 7.953994 9.704224 4.339959 0.000000 4.732266 1.067446 5.658038 1.446315 6.505681 3.254093 2.400842 3.860041 1.955469 3.635844 4.177133 2.189782 3.833961 4.380818 4.568007 4.616100 5.682429 5.897303 4.353054 6.527236 6.509568 6.841223 5.542442 6.685019 7.908570 7.893920 8.515091 6.140383 4.781515 3.373741 4.243790 4.240288 4.014153 4.035632 5.696489 3.513886 6.269214 6.236640 0.000000 8.935458 6.919132 5.030717 9.012208 2.722710 5.530210 7.672262 4.753611 6.612702 10.100808 11.251354 8.846611 7.711828 5.641320 3.469996 6.804157 12.502648 2.185372 3.921002 12.855878 13.476479 1.097938 3.443815 2.183548 14.092797 14.662634 14.954228 9.338683 4.799328 5.529728 9.936437 10.516600 11.528457 11.006801 7.123175 5.016343 12.264231 13.398959 7.867396 0.000000 8.723146 5.148836 6.746480 6.902475 5.323060 5.457016 6.766950 4.744490 5.654833 8.635727 9.275108 7.313747 7.545920 6.398521 3.455165 7.389231 10.657255 3.894562 2.177550 10.976266 11.797376 3.439136 1.094879 2.179116 12.333986 13.072061 13.322819 9.694821 5.546987 4.776630 8.640720 9.397184 9.446139 8.699905 8.191225 2.518654 10.259768 11.772060 5.771518 4.350247 0.000000 5.685666 4.903335 1.013673 6.765452 1.666553 2.594807 4.791143 2.589941 3.987167 7.359149 8.742133 6.223749 4.445971 2.020372 2.906240 3.255095 9.882183 2.592254 4.255995 10.489761 10.553796 3.809282 5.097402 4.919061 11.639560 11.697377 12.206202 5.969759 2.225464 3.661843 7.339958 7.409552 8.932154 8.883003 3.518943 4.866720 10.202622 10.319926 5.831317 4.165057 6.144641 0.000000 9.599109 6.837473 6.640562 8.759156 4.640676 6.268532 8.015666 5.481067 6.931085 10.152329 11.038776 8.878462 8.408232 6.787274 3.953564 7.863999 12.342833 3.425283 3.443637 12.588824 13.467241 2.173833 2.184103 1.095160 13.881029 14.684486 14.880811 10.266498 5.941467 5.920003 9.997475 10.796604 11.318825 10.562939 8.407149 4.356325 11.860774 13.470699 7.628154 2.508541 2.518369 5.878006 0.000000 6.888135 9.477643 11.486838 7.269067 13.400169 10.302687 7.852675 11.653803 9.158075 5.411135 4.735750 6.804456 7.932339 10.287511 12.158999 9.196208 3.455104 13.038321 11.974415 2.178009 3.915721 13.708468 12.681945 13.536667 1.096259 3.438088 2.179905 7.372697 12.443169 11.666203 4.968518 5.665497 5.555903 4.816119 9.498794 11.407393 2.503648 5.013163 8.637944 14.472057 12.701586 12.211884 14.186869 0.000000 6.900674 9.459936 11.506196 7.248021 13.705931 10.291300 7.850266 11.608278 9.149085 5.415882 4.735084 6.797101 7.939330 10.297712 12.589103 9.209284 3.455006 13.608132 12.682625 3.915623 2.177971 14.623154 13.751547 14.687750 3.438094 1.096270 2.179852 7.393532 12.163590 11.445448 5.690922 4.964856 4.812581 5.553587 9.524263 12.010692 5.013150 2.503460 8.614093 15.446543 13.953269 12.309839 15.559660 4.346575 0.000000 7.547881 10.463238 12.346340 8.187721 14.502117 11.236022 8.726128 12.622968 10.098080 6.173968 5.472240 7.674670 8.715272 11.157412 13.380677 9.982576 3.951016 14.308874 13.358993 3.444950 3.444964 15.157457 14.248081 15.126171 2.182817 2.182767 1.095954 7.893958 13.284083 12.575449 6.030136 6.012549 5.963992 5.964542 10.214556 12.748478 4.348816 4.348668 9.606375 15.932810 14.365984 13.156174 15.884843 2.514731 2.514649 0.000000 2.131743 6.426071 4.752805 6.169325 7.163369 5.192242 4.132507 6.640950 5.141754 4.712748 6.163465 4.896459 2.784601 4.175254 7.223339 2.827217 6.483907 7.486796 7.891235 6.675387 7.013133 8.358535 8.720476 8.939927 7.352234 7.660914 7.820896 1.106291 6.941041 7.301777 4.077871 4.448211 6.846984 6.605757 2.319194 7.959757 6.595297 7.192949 6.496949 8.775052 9.382799 5.685388 9.743038 7.764469 8.278492 8.537818 0.000000 2.047118 6.915122 6.105437 6.083155 8.612326 6.134522 4.466774 7.647378 5.756658 4.112129 5.387563 4.784834 3.329195 5.326401 8.429227 3.907316 5.376529 8.895849 9.015018 5.629863 5.642978 9.856934 9.960285 10.355874 6.113910 6.125877 6.350126 1.099734 7.976782 8.117354 3.570116 3.559575 6.048597 6.047607 3.619096 8.893954 5.817353 5.840232 6.744926 10.368379 10.545114 7.067316 11.202559 6.624210 6.643928 7.006134 1.806752 0.000000 2.131847 6.416461 4.749748 6.166216 7.384846 5.173383 4.127606 6.599719 5.131631 4.721385 6.174098 4.896466 2.778236 4.167596 7.516337 2.819561 6.495402 7.886636 8.335647 7.009000 6.703023 8.970571 9.367600 9.660241 7.658064 7.378114 7.832076 1.106226 6.720694 7.150581 4.457946 4.089283 6.620162 6.853882 2.322361 8.320395 7.176675 6.635857 6.488221 9.429119 10.094750 5.753678 10.573263 8.266092 7.800008 8.548644 1.810161 1.806848 0.000000 7.867851 6.450544 3.268288 8.566072 0.986802 4.494337 6.840452 3.831111 5.845837 9.418302 10.728322 8.201978 6.632554 4.263655 3.261977 5.482152 11.929255 2.015218 4.426987 12.445711 12.708024 2.539602 4.702987 3.941967 13.632002 13.872490 14.309022 8.109958 3.415376 4.793900 9.340454 9.595948 10.933068 10.717236 5.657062 5.378500 12.032903 12.512125 7.460349 2.366749 5.784081 2.337796 4.660297 14.126481 14.537109 15.268006 7.656644 9.197544 7.953291 0.000000 C23H22O5 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 0 356.24309999999974 AuxInfo=1/0/N:28,27,25,26,23,24,20,21,19,22,11,10,8,16,17,15,6,18,12,14,13,7,9,5,4,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,25.1/rA:50OOOO1OC3C3CC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s2s6s7;;s10;s4s7s10;s1s7;s3s6;s8;s13s14;s11;s5s15;s15;s17;s17;s18;s19;s22s23;s20;s21;s25s26;s1;s8;s8;s10;s10;s11;s11;s16;s19;s20;s21;s2;s22;s23;s3;s24;s25;s26;s27;s28;s28;s28;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4018943 0.0681998 0.0628399 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= 22578 NPrTT= 116094 LenC2= 17341 LenP2D= 52531. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 1.98D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 296 297 297 297 298 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1263.72854449233 -1263.88001430563 -0.151469813305 -1264.02157396168 -0.141559656042 -1262.90530837146 1.116265590219 -1264.05759218441 -1.152283812958 -1264.16657216916 -0.108979984741 -1264.16903133844 -0.002459169283 -1264.16970259882 -0.000671260379 -1264.16981817464 -0.000115575821 -1264.16983342148 -0.000015246839 -1264.16980838170 0.000025039775 -1264.16981953913 -0.000011157428 -1264.16981429354 0.000005245592 -1264.16982020082 -0.000005907284 -1264.16982045584 -0.000000255015 -1264.16982045729 -0.000000001450 -1264.16982045751 -0.000000000220 -1264.16982045765 -0.000000000140 -1264.16982045759 0.000000000058 -1264.16982046 19 1.257950955045e+03 -7.801135888807e+03 2.853406420448e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 338002 IEndB= 338002 NGot= 402653184 MDV= 402437123 LenX= 402437123 LenY= 402331706 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 402652356 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= 630000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.24D-14 1.00D-09 XBig12= 7.15D+02 1.56D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.24D-14 1.00D-09 XBig12= 2.47D+02 2.11D+00. 150 vectors produced by pass 2 Test12= 2.24D-14 1.00D-09 XBig12= 8.43D-01 6.62D-02. 150 vectors produced by pass 3 Test12= 2.24D-14 1.00D-09 XBig12= 4.06D-04 1.69D-03. 112 vectors produced by pass 4 Test12= 2.24D-14 1.00D-09 XBig12= 7.11D-08 2.58D-05. 16 vectors produced by pass 5 Test12= 2.24D-14 1.00D-09 XBig12= 1.02D-11 2.54D-07. 3 vectors produced by pass 6 Test12= 2.24D-14 1.00D-09 XBig12= 4.01D-15 3.19D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 731 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 275.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 381.951 -6.347 251.390 9.403 -0.501 193.578 612.315 36.841 560.342 24.330 16.741 381.960 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9790.500S Wed Jun 7 06:08:34 2017 -18.82627 -18.80442 -18.77671 -18.76214 -18.75541 -9.98819 -9.98026 -9.97994 -9.97472 -9.97264 -9.95802 -9.92328 -9.92172 -9.91704 -9.91702 -9.90848 -9.90766 -9.90738 -9.90684 -9.90519 -9.90005 -9.89999 -9.89960 -9.89884 -9.89705 -9.89669 -9.89661 -9.88901 -0.99640 -0.98098 -0.96663 -0.95958 -0.92845 -0.78849 -0.77497 -0.77025 -0.72644 -0.71449 -0.69516 -0.68173 -0.68068 -0.66607 -0.65827 -0.65365 -0.61288 -0.59654 -0.58120 -0.56776 -0.54668 -0.53907 -0.53805 -0.51650 -0.50909 -0.50197 -0.49774 -0.46794 -0.45415 -0.44784 -0.44370 -0.44178 -0.42425 -0.42077 -0.41797 -0.41394 -0.40047 -0.39774 -0.39124 -0.38716 -0.38667 -0.38279 -0.37659 -0.37007 -0.36805 -0.36531 -0.35819 -0.35116 -0.34337 -0.33870 -0.33501 -0.33231 -0.31820 -0.31413 -0.31099 -0.30816 -0.30781 -0.30501 -0.29702 -0.29542 -0.28868 -0.28763 -0.28258 -0.28146 -0.23689 -0.23018 -0.21869 -0.21724 -0.21400 -0.20406 -0.19742 -0.18680 -0.08222 -0.04699 -0.03638 -0.03087 -0.02885 -0.01830 0.00452 0.00714 0.03289 0.07112 0.08305 0.08730 0.09065 0.09394 0.09931 0.10643 0.11440 0.12106 0.12611 0.13147 0.13388 0.13789 0.13967 0.14317 0.14783 0.15029 0.15134 0.15310 0.15610 0.16125 0.16196 0.16736 0.17136 0.17227 0.17712 0.18528 0.19343 0.19509 0.19896 0.21564 0.21768 0.21926 0.22517 0.22817 0.23140 0.23500 0.24460 0.24899 0.25162 0.25668 0.26066 0.26579 0.26841 0.26945 0.27578 0.28150 0.29018 0.29059 0.29738 0.30362 0.30466 0.30937 0.31585 0.32162 0.32596 0.32808 0.33219 0.33442 0.33719 0.34634 0.34968 0.35214 0.35393 0.35935 0.36263 0.36709 0.37117 0.37545 0.37619 0.37972 0.38778 0.39178 0.39746 0.40135 0.40320 0.40774 0.41027 0.41421 0.41535 0.41926 0.42397 0.42776 0.43230 0.43980 0.44524 0.44584 0.45774 0.46300 0.47107 0.47409 0.47852 0.48763 0.49566 0.50205 0.51629 0.52413 0.52785 0.53927 0.54136 0.54646 0.56241 0.57518 0.57647 0.58220 0.58710 0.60245 0.60753 0.61165 0.61698 0.62474 0.62882 0.64507 0.64678 0.66163 0.66784 0.67379 0.68230 0.69817 0.71998 0.72848 0.73905 0.74539 0.75694 0.76293 0.77511 0.77999 0.79352 0.79769 0.81450 0.81587 0.83523 0.84062 0.84522 0.87519 0.88443 0.91109 0.91863 0.92016 0.92367 0.92649 0.93498 0.94783 0.95875 0.97844 0.99017 0.99988 1.01334 1.03648 1.04116 1.04628 1.04915 1.05483 1.06580 1.07343 1.09420 1.10820 1.11217 1.11756 1.12589 1.14117 1.14853 1.15967 1.16150 1.16861 1.18841 1.20261 1.20944 1.21802 1.22293 1.23011 1.24037 1.26493 1.28792 1.31147 1.33382 1.39022 1.39912 1.46226 1.47383 1.49675 1.55403 1.68001 1.69929 1.74245 1.81956 1.83967 22.25754 22.34986 22.37227 22.50616 22.52571 22.53047 22.54540 22.56018 22.56841 22.59907 22.60765 22.64220 22.65295 22.65785 22.68139 22.68296 22.68706 22.69984 22.71823 22.73375 22.77017 22.78522 22.81082 41.49403 41.53300 41.55218 41.57527 41.58734 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 50 O O O O O C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.274781 -0.430764 -0.431319 -0.354724 -0.542805 0.207802 0.020258 -0.734851 0.070393 -0.482382 -0.557164 0.209819 0.228044 0.123098 0.366910 -0.553919 0.491831 0.186815 -0.350050 -0.415627 -0.416407 -0.393535 -0.248302 -0.212576 -0.231947 -0.231587 -0.245910 -0.532493 0.251689 0.269143 0.259677 0.260627 0.228578 0.227332 0.262080 0.273828 0.233060 0.233504 0.381051 0.219114 0.230333 0.420127 0.230370 0.221904 0.222063 0.225339 0.228381 0.248446 0.229810 0.379719 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 28 O O O O O C C C C C C C C C C C C C C C C C C C C C C C -0.274781 -0.049713 -0.011191 -0.354724 -0.163086 0.207802 0.020258 -0.214019 0.070393 0.037922 -0.101254 0.209819 0.228044 0.123098 0.366910 -0.291839 0.491831 0.186815 -0.076222 -0.182567 -0.182903 -0.174421 -0.017970 0.017794 -0.010044 -0.009524 -0.020571 0.174144 0.00000 1.19013520e+00 1.43073835e+00 1.11657908e+00 3.81951398e+02 -6.34718469e+00 2.51389753e+02 9.40289688e+00 -5.01067593e-01 1.93578395e+02 -11.8491 -5.5858 -3.2713 -0.0010 -0.0006 0.0004 6.5372 10.6630 24.6043 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 3.7728 9.0201 24.5550 35.9284 37.3801 46.2072 75.1668 96.7430 113.1654 120.2496 132.5955 151.2541 168.9069 182.5996 202.1010 206.5661 229.8247 250.6630 267.1050 288.0414 298.9930 328.6840 341.9218 345.2233 355.1904 373.4739 403.1155 407.9195 416.1136 428.0923 444.2268 452.0666 496.9838 511.6955 524.3163 552.5490 556.7833 559.7226 572.4605 589.0734 612.9669 617.3106 624.2017 674.6221 679.8463 703.2212 706.6101 736.6763 742.4341 754.8249 759.4316 776.5125 786.2346 801.7663 816.6134 832.4157 842.0176 851.5247 852.5219 859.7224 902.7690 917.2290 941.6611 945.3687 974.1064 985.5863 986.8412 989.5315 991.5263 1012.9832 1026.3073 1036.8293 1058.7488 1065.1281 1069.6867 1081.3952 1083.6893 1111.9196 1131.5476 1141.9773 1147.8011 1162.6417 1170.6349 1170.9164 1184.0234 1186.1739 1194.3516 1216.4501 1217.1456 1225.0656 1229.3215 1254.3040 1262.1089 1293.1993 1311.6078 1316.3014 1325.9220 1327.5727 1374.8108 1381.1980 1383.4259 1391.7167 1411.2750 1416.7767 1429.6184 1438.9484 1439.8382 1451.8591 1462.5094 1467.9515 1470.4184 1473.7328 1477.3965 1483.4183 1491.1808 1569.0608 1583.6798 1591.9513 1598.5145 1613.9374 1622.0383 1643.9081 2358.2022 2970.7156 2997.1201 3006.9568 3013.9473 3037.2926 3063.9124 3073.8845 3076.6753 3112.4839 3113.3643 3113.4727 3116.6925 3129.2740 3129.6064 3138.1649 3140.6172 3151.6067 3159.7640 3168.9985 3192.4667 3616.3928 3.7745 5.7626 4.4435 5.1764 5.4465 5.4186 4.8701 3.7382 4.6646 4.5034 4.8635 3.8401 4.5039 4.7934 2.9758 4.8739 5.2627 2.1414 3.1669 3.2320 4.2480 2.5662 4.4758 4.5778 1.4233 2.4412 2.8211 3.8661 7.2647 3.4190 5.0771 3.9381 4.7181 3.5471 5.0976 3.6384 3.9755 5.5382 6.7756 5.6836 5.7372 6.3510 3.4408 6.4075 4.0469 2.8633 2.1849 4.3981 2.8873 1.3555 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