Gaussian 09 GINC-KIMIK2023 CBGUSER 000104131 EM64L-G09RevD.01 28-Jul-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 414.25929999999966 0 1 AuxInfo=1/0/N:32,31,22,21,20,19,27,28,24,25,18,29,26,23,12,11,16,17,30,10,9,14,15,13,8,2,7,4,3,6,5,1/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,27.1,28.1,29.1/rA:51OOO1O1OOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;;s11;s3s9s11;s8s9;s4s10s12;s2s10;s1s14;s16s17;s11;s12;s19;s20s21;s1;s23;s23;s5;s24s26;s25s26;s5;s6s7s29;s6;s31;s18;s19;s20;s21;s22;s8;s8;s2;s24;s25;s27;s28;s29;s29;s31;s31;s32;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32143.inp" -scrdir="/scratch/" chk=000104131.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 000104131 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 16 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R53 R54 1 1 2 2 3 4 5 5 6 6 7 8 8 8 9 9 9 10 10 11 11 11 12 12 14 16 17 18 19 19 20 20 21 21 22 23 23 24 24 25 25 26 26 27 28 29 29 29 31 31 31 32 32 32 17 23 16 40 13 15 26 29 30 31 30 14 38 39 10 13 14 15 16 12 13 19 15 20 17 18 18 33 21 34 22 35 22 36 37 24 25 27 41 28 42 27 28 43 44 30 45 46 32 47 48 49 50 51 1.364 1.3834 1.3635 0.9724 1.2245 1.2246 1.361 1.4267 1.3655 1.4312 1.2235 1.4155 1.0119 1.0096 1.3964 1.4771 1.4 1.4772 1.4001 1.3967 1.4772 1.4001 1.4771 1.4 1.3953 1.3951 1.3935 1.0878 1.3952 1.0867 1.3951 1.0868 1.3937 1.0862 1.0862 1.3838 1.3838 1.3949 1.086 1.3949 1.0859 1.3947 1.395 1.0861 1.0866 1.506 1.0948 1.097 1.5138 1.0957 1.0957 1.0936 1.095 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A86 A87 A88 17 16 26 30 14 14 38 10 10 13 9 9 15 12 12 13 11 11 15 3 3 9 8 8 9 4 4 10 2 2 10 1 1 14 16 16 17 11 11 21 12 12 22 19 19 22 20 20 21 1 1 24 23 23 27 23 23 28 5 5 27 24 24 26 25 25 26 5 5 5 30 30 45 6 6 7 6 6 6 32 32 47 31 31 31 49 49 50 1 2 5 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 23 40 29 31 38 39 39 13 14 14 15 16 16 13 19 19 15 20 20 9 11 11 9 17 17 10 12 12 10 18 18 14 18 18 17 33 33 21 34 34 22 35 35 22 36 36 21 37 37 24 25 25 27 41 41 28 42 42 27 28 28 26 43 43 26 44 44 30 45 46 45 46 46 7 29 29 32 47 48 47 48 48 49 50 51 50 51 51 117.5905 109.6519 117.0741 115.4925 119.4851 121.0883 119.4256 120.4835 119.9143 119.6022 120.476 119.9188 119.6052 120.4753 119.9165 119.6082 120.475 119.9124 119.6125 122.4471 118.5094 119.0435 122.548 117.4756 119.9764 121.7439 119.2094 119.0466 122.8271 117.185 119.9879 121.138 118.7536 120.1085 120.0942 119.9089 119.9926 119.982 121.4873 118.5307 119.9854 121.4256 118.589 120.0999 119.9501 119.9501 120.1038 119.9474 119.9487 119.2164 119.1883 121.5954 119.2094 122.2204 118.5521 119.2009 120.8911 119.908 120.0209 119.9743 120.0049 119.9927 117.7243 122.2563 119.9967 119.6747 120.3285 108.8459 109.142 111.6819 108.8585 106.5797 111.6344 126.0546 108.9788 124.9666 109.0124 109.4634 109.4621 109.7508 109.7441 109.3937 110.9602 110.6091 110.6053 108.8405 108.8407 106.8706 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D121 D122 D123 23 23 17 17 40 40 29 29 26 26 26 31 31 30 30 30 38 38 39 39 13 13 14 14 10 10 14 14 10 10 13 13 9 9 16 16 9 9 15 15 13 13 19 19 12 12 19 19 12 12 13 13 11 11 20 20 11 11 15 15 8 8 9 9 2 2 10 10 1 1 14 14 11 11 34 34 12 12 35 35 19 19 36 36 1 1 25 25 1 1 24 24 23 23 41 41 23 23 42 42 5 5 28 28 5 5 27 27 5 5 45 45 46 46 6 6 6 47 47 47 48 48 48 1 1 1 1 2 2 5 5 5 5 5 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 29 29 29 29 29 29 31 31 31 31 31 31 31 31 31 17 17 23 23 16 16 26 26 29 29 29 30 30 31 31 31 14 14 14 14 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 12 12 12 12 13 13 13 13 19 19 19 19 15 15 15 15 20 20 20 20 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 28 30 30 30 30 30 30 32 32 32 32 32 32 32 32 32 14 18 24 25 10 18 27 28 30 45 46 7 29 32 47 48 9 17 9 17 15 16 15 16 3 11 3 11 8 17 8 17 4 12 4 12 2 18 2 18 15 20 15 20 3 9 3 9 21 34 21 34 4 10 4 10 22 35 22 35 1 18 1 18 17 33 17 33 16 33 16 33 22 36 22 36 21 37 21 37 20 37 20 37 27 41 27 41 28 42 28 42 26 43 26 43 26 44 26 44 24 43 24 43 25 44 25 44 6 7 6 7 6 7 49 50 51 49 50 51 49 50 51 119.9981 -59.9976 -45.0033 134.9988 -179.866 0.1248 30.0037 -150.0168 150.6636 -90.6507 33.2653 0.0066 -179.9686 179.9905 -59.9524 59.9423 179.7661 -0.2255 0.13 -179.8615 -0.0165 179.9991 -179.9964 0.0192 -179.9456 0.0189 0.0344 179.9989 179.995 -0.0137 0.0149 -179.9938 179.9341 0.0109 -0.0814 179.9953 179.9807 -0.0099 -0.0038 -179.9944 0.0108 -179.9793 179.9954 0.0053 179.9499 -0.0161 -0.0347 179.9993 -0.0151 -179.9959 179.9696 -0.0112 -179.9332 -0.008 0.057 179.9822 0.0036 -179.9959 -179.9866 0.0139 -0.005 179.9906 -179.9968 -0.0011 -179.9961 0.7563 -0.005 -179.2526 -179.9938 -0.7468 0.0105 179.2575 0.0161 -179.9933 179.9974 -0.0119 -0.0028 -179.9994 179.9968 0.0002 -0.0071 179.9895 -179.9978 -0.0012 -179.9823 -1.5502 0.0155 178.4477 179.9957 -0.0337 -0.0022 179.9685 -0.0148 178.148 -178.5048 -0.342 -0.0119 179.9812 -179.9828 0.0103 179.9805 1.9036 0.001 -178.0759 -179.967 0.0399 0.0124 -179.9806 178.9103 -1.0652 60.0469 -119.9287 -60.4966 119.5279 179.9991 -59.1024 59.103 60.1196 -178.982 -60.7765 -60.1269 60.7715 178.977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 275 306 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 51 51 51 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= 26565 NPrTT= 138279 LenC2= 18511 LenP2D= 56045. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 358 RedAO= T EigKep= 1.13D-04 NBF= 358 NBsUse= 358 1.00D-06 EigRej= -1.00D+00 NBFU= 358 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 275 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00334 0.00582 0.00784 0.01081 0.01220 0.01374 0.01497 0.01635 0.01744 0.01749 0.01779 0.01848 0.01867 0.01895 0.01945 0.02009 0.02115 0.02120 0.02120 0.02121 0.02145 0.02153 0.02156 0.02156 0.02160 0.02162 0.02163 0.02165 0.02172 0.02175 0.02188 0.02199 0.02227 0.02231 0.02253 0.02283 0.02808 0.03869 0.04210 0.04391 0.05467 0.05500 0.05657 0.05829 0.06115 0.06653 0.07628 0.11097 0.11206 0.13566 0.14178 0.14872 0.15017 0.15740 0.15994 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16012 0.16036 0.16047 0.16075 0.16135 0.20636 0.21617 0.21920 0.22001 0.22061 0.22412 0.22591 0.23010 0.23743 0.24133 0.24358 0.24500 0.24743 0.24979 0.24997 0.24999 0.25000 0.25001 0.25008 0.25024 0.25093 0.25112 0.25917 0.27994 0.29149 0.31053 0.31813 0.31985 0.33749 0.34029 0.34128 0.34157 0.34209 0.34235 0.34296 0.34384 0.34581 0.34732 0.35117 0.35173 0.35192 0.35217 0.35256 0.35268 0.35290 0.35336 0.35341 0.38315 0.38622 0.40620 0.41405 0.41746 0.41907 0.42503 0.42661 0.43529 0.43671 0.44712 0.45114 0.45640 0.45712 0.45762 0.46058 0.46120 0.46355 0.46420 0.46589 0.47179 0.47480 0.48243 0.49824 0.50970 0.51940 0.52430 0.52778 0.54186 0.73620 0.86985 0.92949 0.93505 RFO step: Lambda=-6.30009118D-08. 1 2 0.00106039 0.00000075 0.00000018 0.00000006 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 R53 R54 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 A86 A87 A88 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 D121 D122 D123 2.66198 2.70043 2.63960 1.87546 2.44718 2.40889 2.65245 2.74949 2.63737 2.83402 2.34999 2.59103 1.92412 1.95271 2.74417 2.78287 2.71590 2.81394 2.68551 2.68536 2.80528 2.68184 2.83575 2.67894 2.71984 2.69453 2.62715 2.07202 2.65894 2.06763 2.66039 2.06825 2.68348 2.07007 2.07027 2.66133 2.66765 2.67006 2.06875 2.65852 2.06683 2.68095 2.67913 2.06665 2.06651 2.88689 2.09410 2.09712 2.88033 2.08805 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0.00005 0.00001 0.00004 -0.00001 0.00000 0.00011 0.00001 0.00012 -0.00001 -0.00001 -0.00002 -0.00003 -0.00006 -0.00022 -0.00002 -0.00018 0.00003 0.00002 -0.00001 -0.00002 0.00008 0.00010 -0.00009 -0.00006 0.00018 -0.00010 0.00024 -0.00003 -0.00008 0.00020 -0.00011 0.00017 0.00000 -0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00003 -0.00003 0.00002 0.00001 0.00003 0.00002 -0.00002 0.00001 -0.00004 -0.00001 0.00003 0.00003 0.00005 0.00006 -0.00005 -0.00018 -0.00007 -0.00021 0.00003 -0.00003 0.00003 -0.00004 0.00009 0.00023 0.00013 0.00027 -0.00009 -0.00002 -0.00012 -0.00006 0.00008 0.00013 0.00015 0.00020 0.00018 0.00022 -0.00019 -0.00022 -0.00013 -0.00008 -0.00011 -0.00002 -0.00018 -0.00021 -0.00012 2.66181 2.70025 2.63960 1.87551 2.44721 2.40891 2.65243 2.74951 2.63733 2.83417 2.35004 2.59100 1.92413 1.95268 2.74420 2.78287 2.71592 2.81397 2.68561 2.68534 2.80527 2.68184 2.83577 2.67894 2.71995 2.69443 2.62715 2.07204 2.65894 2.06764 2.66039 2.06826 2.68345 2.07007 2.07026 2.66136 2.66774 2.67006 2.06875 2.65842 2.06685 2.68086 2.67923 2.06666 2.06651 2.88688 2.09412 2.09711 2.88030 2.08806 2.08758 2.08839 2.08482 2.08491 2.09725 1.92036 2.04616 2.02667 2.07830 2.02597 2.17890 2.11162 2.10872 2.06284 2.10398 2.06520 2.11401 2.10651 2.09318 2.08349 2.12403 2.08631 2.07284 2.13084 2.08050 2.07184 2.15636 2.06674 2.06008 2.15310 2.08174 2.04834 2.09953 2.07259 2.11106 1.98421 2.17656 2.12202 2.09922 2.09596 2.08797 2.09733 2.06043 2.12543 2.10033 2.05662 2.12624 2.09369 2.09561 2.09388 2.09553 2.09468 2.09297 2.10882 2.05566 2.11513 2.08759 2.09594 2.09957 2.08333 2.08710 2.11272 2.17790 2.00473 2.10055 2.08575 2.07585 2.12149 2.09401 2.11884 2.07034 1.88456 1.94814 1.94370 1.90225 1.89538 1.88886 2.17738 1.87587 2.22985 1.86421 1.88632 1.88581 1.96713 1.96728 1.88982 1.91343 1.93750 1.93831 1.89007 1.88993 1.89330 2.92441 -0.24713 -1.13436 2.09694 3.12320 -0.01839 -0.00813 3.12976 3.12461 -1.06808 1.04521 -0.01533 3.11326 3.13166 -1.03054 1.01080 -3.13756 0.00591 -0.00126 -3.14097 -0.00532 3.13534 3.13553 -0.00700 -3.14139 -0.00105 0.00093 3.14127 3.14097 -0.00250 -0.00135 3.13836 -3.13002 0.00959 0.01253 -3.13105 -3.13087 0.01072 0.00978 -3.13181 0.00178 -3.14133 -3.13979 0.00029 -3.13997 0.00283 0.00160 -3.13878 -0.00042 -3.14157 3.14119 0.00004 3.13179 -0.00791 -0.00830 3.13519 0.00029 -3.14106 3.14041 -0.00094 -0.02190 -3.13459 3.12147 0.00878 3.13681 0.00368 -0.00478 -3.13791 -3.11469 0.01848 -0.00529 3.12788 -0.00002 -3.14120 3.14111 -0.00007 -0.00074 3.14098 3.14060 -0.00086 0.00060 -3.14112 -3.14140 0.00006 -3.05666 0.07085 -0.00786 3.11965 3.05465 -0.07833 0.00311 -3.12987 0.00618 3.13292 -3.12130 0.00545 0.00324 -3.13825 3.13609 -0.00540 3.13778 0.01143 0.00008 -3.12626 3.14029 -0.00141 -0.00483 3.13666 3.01565 -0.13946 0.89644 -2.25867 -1.15771 1.97036 3.14005 -1.05568 1.05226 1.07106 -3.12467 -1.01673 -1.07468 1.01278 3.12072 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000011 0.003840 0.001060 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.621512e-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 R53 R54 1 1 2 2 3 4 5 5 6 6 7 8 8 8 9 9 9 10 10 11 11 11 12 12 14 16 17 18 19 19 20 20 21 21 22 23 23 24 24 25 25 26 26 27 28 29 29 29 31 31 31 32 32 32 17 23 16 40 13 15 26 29 30 31 30 14 38 39 10 13 14 15 16 12 13 19 15 20 17 18 18 33 21 34 22 35 22 36 37 24 25 27 41 28 42 27 28 43 44 30 45 46 32 47 48 49 50 51 1.4087 1.429 1.3968 0.9925 1.295 1.2747 1.4036 1.455 1.3956 1.4997 1.2436 1.3711 1.0182 1.0333 1.4522 1.4726 1.4372 1.4891 1.4211 1.421 1.4845 1.4192 1.5006 1.4176 1.4393 1.4259 1.3902 1.0965 1.407 1.0941 1.4078 1.0945 1.42 1.0954 1.0955 1.4083 1.4117 1.4129 1.0947 1.4068 1.0937 1.4187 1.4177 1.0936 1.0936 1.5277 1.1082 1.1097 1.5242 1.105 1.1047 1.1051 1.1033 1.1033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A86 A87 A88 17 16 26 30 14 14 38 10 10 13 9 9 15 12 12 13 11 11 15 3 3 9 8 8 9 4 4 10 2 2 10 1 1 14 16 16 17 11 11 21 12 12 22 19 19 22 20 20 21 1 1 24 23 23 27 23 23 28 5 5 27 24 24 26 25 25 26 5 5 5 30 30 45 6 6 7 6 6 6 32 32 47 31 31 31 49 49 50 1 2 5 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 23 40 29 31 38 39 39 13 14 14 15 16 16 13 19 19 15 20 20 9 11 11 9 17 17 10 12 12 10 18 18 14 18 18 17 33 33 21 34 34 22 35 35 22 36 36 21 37 37 24 25 25 27 41 41 28 42 42 27 28 28 26 43 43 26 44 44 30 45 46 45 46 46 7 29 29 32 47 48 47 48 48 49 50 51 50 51 51 120.1532 110.0318 117.2377 116.1219 119.0771 116.077 124.8453 120.9824 120.8187 118.1988 120.5528 118.3306 121.1166 120.6948 119.9314 119.3739 121.6957 119.5377 118.7666 122.0863 119.2035 118.7102 123.5469 118.4192 118.0339 123.3556 119.2822 117.3621 120.2935 118.7528 120.9537 113.6828 124.7076 121.587 120.2723 120.0867 119.6391 120.1663 118.0588 121.7749 120.3381 117.8404 121.8215 119.9605 120.0725 119.967 120.0661 120.0191 119.9149 120.8244 117.779 121.1919 119.6057 120.0943 120.295 119.3654 119.5894 121.0433 124.7821 114.8659 120.3517 119.5065 118.9332 121.5547 119.977 121.3942 118.6288 107.9761 111.6241 111.3632 108.991 108.5942 108.2264 124.7552 107.4767 127.7633 106.8128 108.0838 108.0515 112.7052 112.7086 108.2808 109.6336 111.0103 111.0582 108.2932 108.2857 108.4737 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D120 D121 D122 23 23 17 17 40 40 29 29 26 26 26 31 31 30 30 30 38 38 39 39 13 13 14 14 10 10 14 14 10 10 13 13 9 9 16 16 9 9 15 15 13 13 19 19 12 12 19 19 12 12 13 13 11 11 20 20 11 11 15 15 8 8 9 9 2 2 10 10 1 1 14 14 11 11 34 34 12 12 35 35 19 19 36 36 1 1 25 25 1 1 24 24 23 23 41 41 23 23 42 42 5 5 28 28 5 5 27 27 5 5 45 45 46 46 6 6 6 47 47 47 48 48 1 1 1 1 2 2 5 5 5 5 5 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 29 29 29 29 29 29 31 31 31 31 31 31 31 31 17 17 23 23 16 16 26 26 29 29 29 30 30 31 31 31 14 14 14 14 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 12 12 12 12 13 13 13 13 19 19 19 19 15 15 15 15 20 20 20 20 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 28 30 30 30 30 30 30 32 32 32 32 32 32 32 32 14 18 24 25 10 18 27 28 30 45 46 7 29 32 47 48 9 17 9 17 15 16 15 16 3 11 3 11 8 17 8 17 4 12 4 12 2 18 2 18 15 20 15 20 3 9 3 9 21 34 21 34 4 10 4 10 22 35 22 35 1 18 1 18 17 33 17 33 16 33 16 33 22 36 22 36 21 37 21 37 20 37 20 37 27 41 27 41 28 42 28 42 26 43 26 43 26 44 26 44 24 43 24 43 25 44 25 44 6 7 6 7 6 7 49 50 51 49 50 51 49 50 167.6239 -14.0901 -65.0659 120.0729 178.9472 -1.0566 -0.48 179.3099 179.0426 -61.1794 59.9073 -0.8858 178.3663 179.4903 -58.9863 57.9808 -179.8109 0.3069 -0.0701 -179.9523 -0.3001 179.6458 179.6511 -0.4031 -179.9897 -0.055 0.0578 179.9926 179.9687 -0.1487 -0.0788 179.8038 -179.3411 0.536 0.7145 -179.4084 -179.3777 0.6262 0.5678 -179.4282 0.0991 -179.9853 -179.8987 0.0168 -179.9071 0.1563 0.0908 -179.8459 -0.0238 -179.9982 179.9783 0.004 179.4419 -0.4404 -0.4743 179.6434 0.0153 -179.9708 179.9333 -0.0528 -1.2589 -179.6048 178.8524 0.5064 179.7157 0.2166 -0.2882 -179.7873 -178.4541 1.0472 -0.2968 179.2046 -0.0012 -179.9773 179.9721 -0.004 -0.0404 179.9667 179.9451 -0.0478 0.0334 -179.9737 -179.9905 0.0024 -175.1325 4.0588 -0.4479 178.7434 175.017 -4.49 0.1757 -179.3313 0.3566 179.5137 -178.8331 0.324 0.1838 -179.8065 179.6834 -0.3069 179.7765 0.6422 -0.0026 -179.1369 179.9302 -0.0793 -0.2698 179.7207 172.7793 -7.998 51.3536 -129.4237 -66.3421 112.8807 179.9227 -60.4732 60.2977 61.3717 -179.0241 -58.2532 -61.5641 58.04 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 414.25929999999966 AuxInfo=1/0/N:32,31,22,21,20,19,27,28,24,25,18,29,26,23,12,11,16,17,30,10,9,14,15,13,8,2,7,4,3,6,5,1/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,27.1,28.1,29.1/rA:51OOO1O1OOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;;s11;s3s9s11;s8s9;s4s10s12;s2s10;s1s14;s16s17;s11;s12;s19;s20s21;s1;s23;s23;s5;s24s26;s25s26;s5;s6s7s29;s6;s31;s18;s19;s20;s21;s22;s8;s8;s2;s24;s25;s27;s28;s29;s29;s31;s31;s32;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2479898 0.0481161 0.0444925 -18.75415 -18.73711 -14.00626 -10.04047 -9.98786 -9.98373 -9.98126 -9.97936 -9.97683 -9.97543 -9.97501 -9.96713 -9.96295 -9.92561 -9.92497 -9.92188 -9.92086 -9.92053 -9.91949 -9.91844 -9.91784 -9.91662 -9.91335 -9.91296 -9.91013 -9.90863 -9.89981 -1.04639 -1.02954 -1.00820 -1.00237 -0.98169 -0.96254 -0.96218 -0.84994 -0.80664 -0.80491 -0.79158 -0.74569 -0.73770 -0.71428 -0.70769 -0.69733 -0.69433 -0.69025 -0.67006 -0.62597 -0.61115 -0.60249 -0.59517 -0.58015 -0.56289 -0.56016 -0.53521 -0.52782 -0.52209 -0.51534 -0.50665 -0.49652 -0.48296 -0.47982 -0.47511 -0.46943 -0.45069 -0.44846 -0.44515 -0.43528 -0.42340 -0.41868 -0.41737 -0.41606 -0.41123 -0.40001 -0.39689 -0.39399 -0.38789 -0.38274 -0.38024 -0.37671 -0.37180 -0.36929 -0.36740 -0.36430 -0.36050 -0.35343 -0.35004 -0.34191 -0.33441 -0.32730 -0.32522 -0.32283 -0.31498 -0.31375 -0.30752 -0.30689 -0.29027 -0.27434 -0.26983 -0.25758 -0.24983 -0.24269 -0.24128 -0.23880 -0.23563 -0.21343 -0.20210 -0.18857 -0.18026 -0.11898 -0.07470 -0.05854 -0.05126 -0.04845 -0.03624 -0.02383 0.01471 0.02815 0.03099 0.04040 0.05752 0.06685 0.07908 0.08419 0.09116 0.09539 0.10147 0.10452 0.10660 0.10776 0.12245 0.12728 0.12748 0.13209 0.13624 0.14787 0.14863 0.15576 0.15717 0.15955 0.16468 0.16789 0.17174 0.17475 0.17575 0.17773 0.18382 0.19506 0.19691 0.19911 0.20298 0.20749 0.21300 0.21919 0.21998 0.22622 0.22856 0.23067 0.23803 0.23882 0.24957 0.25111 0.26047 0.26356 0.26436 0.26942 0.27193 0.27221 0.28244 0.28604 0.28887 0.29065 0.29515 0.29686 0.30207 0.30676 0.31055 0.31416 0.31730 0.32117 0.32629 0.33232 0.34168 0.34536 0.34634 0.35081 0.35422 0.35686 0.36173 0.36329 0.36634 0.36921 0.37265 0.37467 0.37888 0.38263 0.38326 0.38728 0.39169 0.39436 0.40140 0.40361 0.41024 0.41383 0.41618 0.41955 0.42572 0.43071 0.43580 0.43811 0.44537 0.45149 0.46496 0.46915 0.47129 0.48008 0.48694 0.49502 0.49840 0.51032 0.51676 0.52275 0.52948 0.53315 0.54049 0.54389 0.55386 0.55932 0.56480 0.58503 0.58627 0.60529 0.60751 0.60906 0.62193 0.62690 0.63640 0.64129 0.64439 0.64908 0.65494 0.66171 0.67450 0.67573 0.67884 0.69528 0.69939 0.71885 0.73702 0.74463 0.75498 0.76132 0.76797 0.77626 0.78508 0.79858 0.80234 0.81981 0.84380 0.84808 0.85328 0.85551 0.85987 0.87247 0.87811 0.88338 0.88786 0.89183 0.90019 0.91342 0.91706 0.93402 0.94033 0.94445 0.95043 0.96775 0.97386 0.98476 0.99496 1.00088 1.02129 1.02640 1.03969 1.04065 1.05269 1.05603 1.06394 1.06760 1.08165 1.08748 1.09810 1.10683 1.11981 1.12282 1.12898 1.14913 1.15759 1.16337 1.18979 1.20228 1.21057 1.21862 1.24195 1.24797 1.26057 1.27076 1.28365 1.31768 1.33264 1.34533 1.35880 1.36877 1.47105 1.48082 1.49796 1.63813 1.66705 1.72268 1.73211 1.76363 1.78920 1.82940 22.23435 22.28489 22.39398 22.43550 22.48399 22.51111 22.51599 22.56382 22.56762 22.58271 22.58523 22.59390 22.61857 22.62371 22.63335 22.66499 22.69906 22.72077 22.72933 22.73757 22.75068 22.78553 22.81635 22.83534 31.50531 41.49938 41.51884 41.52037 41.54981 41.55618 41.58077 41.59426 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 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322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.82214 -18.81608 -18.80204 -18.79975 -18.77319 -18.75415 -18.73711 -14.00626 -10.04047 -9.98786 -9.98373 -9.98126 -9.97936 -9.97683 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-0.06256 -0.15984 -0.25054 -0.29811 0.13284 0.06507 0.07591 0.00265 -0.00136 0.12520 -0.02783 0.02523 0.08505 -0.15691 0.00713 0.00374 -0.01852 0.02399 0.02344 -0.08486 -0.05905 0.02252 0.02770 0.22175 -0.02054 0.09126 0.05627 0.04872 -0.05146 -0.00981 0.13847 -0.02679 -0.00740 -0.10182 -0.07781 0.09908 -0.05593 0.00381 0.33095 0.81402 -0.16059 -0.22380 0.11454 -0.04641 -0.06671 0.02029 -0.37609 -0.13689 -0.21126 -0.11890 0.18017 -0.08346 -0.03593 -0.06462 0.00056 -0.02334 -0.01048 0.02998 0.04084 0.09370 0.04438 0.03288 -0.05638 0.05147 0.01333 -0.00600 0.03890 -0.00621 -0.03676 -0.06469 -0.01974 0.11440 -0.02598 -0.00475 -0.03516 0.14220 0.08647 0.02132 -0.04594 -0.27800 0.10190 0.08711 0.06095 0.10010 0.04811 0.01181 -0.06082 -0.26308 0.92067 -0.05599 -0.08058 -0.03157 0.19429 -0.02893 -0.02987 0.17733 -0.21905 -0.90690 0.22939 0.24552 0.33735 -0.42378 0.03044 0.47949 -0.25306 -0.04510 0.06807 0.08160 0.19219 -0.22953 0.89369 0.42308 -1.70519 0.66896 0.34520 0.07196 -0.91424 0.23687 -0.04022 0.11690 -0.07470 -0.01445 0.04568 -0.02353 -0.02731 0.02038 0.05109 0.02339 0.00160 -0.03505 0.12187 -0.23416 0.09176 0.01489 -0.00471 0.00094 -0.01446 -0.01144 0.00782 0.00002 0.00026 0.00024 0.00694 0.00219 0.05333 0.01015 0.03682 0.01974 -0.03554 -0.00486 -0.00217 -0.01403 -0.00007 -0.09336 0.00274 0.00175 -0.00123 0.00181 -0.02047 -0.02861 -0.01790 -0.13292 -0.01126 0.00023 0.00127 0.00045 0.00015 0.00007 -0.00035 0.00022 -0.00227 0.00010 -0.00028 0.00042 -0.00440 0.00102 0.00185 0.00030 0.00111 -0.00152 -0.00021 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 32 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 51 H 1S 2S 1 3.0540 -1.6887 1.7181 3.8898 -172.7058 -178.3862 -178.9543 -20.6889 -4.7840 -8.2857 3.9763 -1.7041 -2.2722 -20.6889 -4.7840 -8.2857 -145.3033 21.0167 -19.8579 43.7055 -272.3080 116.9581 26.7927 29.5552 5.9510 14.6824 -23115.2412 -3758.5764 -1555.1179 -992.1712 98.3008 44.9882 8.1928 -75.5257 -22.3517 -4166.2407 -4448.0547 -934.2061 -194.9843 -104.4764 10.9972 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 414.25929999999966 AuxInfo=1/0/N:32,31,22,21,20,19,27,28,24,25,18,29,26,23,12,11,16,17,30,10,9,14,15,13,8,2,7,4,3,6,5,1/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,27.1,28.1,29.1/rA:51OOO1O1OOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;;s11;s3s9s11;s8s9;s4s10s12;s2s10;s1s14;s16s17;s11;s12;s19;s20s21;s1;s23;s23;s5;s24s26;s25s26;s5;s6s7s29;s6;s31;s18;s19;s20;s21;s22;s8;s8;s2;s24;s25;s27;s28;s29;s29;s31;s31;s32;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3924792 0.0376727 0.0357820 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= 323 323 323 323 323 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 26565 NPrTT= 138279 LenC2= 17585 LenP2D= 53620. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 358 RedAO= T EigKep= 1.26D-04 NBF= 358 NBsUse= 358 1.00D-06 EigRej= -1.00D+00 NBFU= 358 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= 320 321 322 322 322 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1504.81993245078 -1504.88869387934 -0.068761428564 -1504.36006633248 0.528627546861 -1505.09591075862 -0.735844426137 -1505.12469782064 -0.028787062018 -1505.20869795620 -0.084000135564 -1505.34168653647 -0.132988580266 -1505.35646300072 -0.014776464254 -1505.35972158923 -0.003258588508 -1505.36020726525 -0.000485676015 -1505.36022771198 -0.000020446732 -1505.36022502721 0.000002684772 -1505.36096050505 -0.000735477841 -1505.36098381644 -0.000023311394 -1505.36097913614 0.000004680304 -1505.36098424840 -0.000005112259 -1505.36098443919 -0.000000190790 -1505.36098444421 -0.000000005028 -1505.36098444614 -0.000000001928 -1505.36098444651 -0.000000000366 -1505.36098444649 0.000000000015 -1505.36098444658 -0.000000000085 -1505.36098445 22 1.500702249699e+03 -9.363452937281e+03 3.434584900148e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 407440 IEndB= 407440 NGot= 939524096 MDV= 939261819 LenX= 939261819 LenY= 939133214 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. 1.20151960e+00 -6.64391363e-01 6.75959191e-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 51 8 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009617221 0.040461924 0.004050461 -0.014720100 -0.022965829 -0.010791205 -0.006965089 0.056866754 0.062859760 0.002637437 -0.049250703 -0.051368351 0.031388341 0.009589929 -0.010992467 -0.020422391 -0.005770414 0.012410033 0.026052758 0.012582890 -0.018818493 0.011691426 -0.011994996 -0.019122357 -0.014249458 0.002215672 0.012434217 -0.011113138 -0.021398278 -0.011406501 0.003139960 0.004692151 0.001907147 0.001840142 -0.001169730 -0.002615551 0.007270871 -0.042037414 -0.047920968 -0.006802374 0.047570394 0.048835375 -0.000487208 0.030418112 0.030686076 0.006618429 0.005587545 0.000109742 0.001141912 -0.026827884 -0.026490812 0.002341521 0.010906269 0.006707997 -0.007901562 0.003208397 0.009946866 -0.005625371 -0.009615503 -0.004819388 -0.006096678 0.004514809 0.009842463 -0.004439482 -0.009759757 -0.005888310 0.000106859 -0.003490630 -0.000127591 0.004413174 -0.012711494 0.014104378 0.008149908 0.010992398 -0.008711037 -0.011845242 -0.003206952 0.003131884 -0.014229303 -0.005792918 0.008803338 0.009746418 0.010385109 -0.007120650 0.001129797 -0.004584911 0.004718986 -0.016369401 0.009601686 0.008692177 0.026469260 -0.018276056 -0.006198930 -0.008004315 -0.002274826 0.004698907 0.006130135 0.002007153 -0.002191110 0.004563218 0.005786150 0.001874676 0.005710317 -0.000568612 -0.005451976 -0.004824442 0.000107858 0.004149543 -0.004266480 -0.004613646 -0.001015995 0.006252515 0.002589163 -0.004421339 -0.011396282 -0.006457278 0.002803625 0.014045503 0.001727738 -0.010303498 -0.006797955 -0.000715530 0.000756608 -0.003102670 0.003482227 -0.003249595 0.003251969 -0.003659674 0.003120258 0.005535285 0.000139131 -0.001356546 -0.003159879 -0.007192493 0.007943593 -0.007992421 -0.004349664 0.002324372 0.002298444 0.004001124 -0.006487240 0.004971524 0.006089818 -0.001002377 0.005590382 -0.001951840 -0.002047648 0.001401938 -0.000585736 0.006449621 -0.003460981 -0.004301631 -0.003442168 0.062859760 0.015567211 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1505.40566584978 -1505.40573286696 -0.000067017176 -1505.40573054418 0.000002322777 -1505.40593320645 -0.000202662268 -1505.40594780660 -0.000014600146 -1505.40593598867 0.000011817928 -1505.40594860584 -0.000012617172 -1505.40594925466 -0.000000648816 -1505.40594926231 -0.000000007655 -1505.40594926267 -0.000000000357 -1505.40594926272 -0.000000000056 -1505.40594926279 -0.000000000067 -1505.40594926 12 1.498365822600e+03 -9.169365673875e+03 3.339057027174e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 407440 IEndB= 407440 NGot= 939524096 MDV= 939261819 LenX= 939261819 LenY= 939133214 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|51 H 1S|2S 1.13210 0.85959 0.92773 0.89315 0.99881 1.17476 1.33439 0.15342 0.35791 0.46364 1.13228 0.85940 0.95376 0.88258 1.15364 1.21383 1.10473 0.32483 0.41863 0.31375 1.13238 0.85930 0.96323 0.85647 1.25120 1.10319 1.06716 0.42111 0.30824 0.27457 1.13246 0.85919 0.97431 0.84810 1.25537 1.07700 1.06477 0.39254 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 32 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 51 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|51 H 1S|2S 1.13224 0.85945 0.93500 0.91487 0.97142 1.21013 1.27267 0.18183 0.39959 0.45450 1.13236 0.85932 0.95751 0.89786 1.10701 1.17446 1.15848 0.28347 0.40538 0.38736 1.13249 0.85924 0.96417 0.88676 1.32326 1.03041 1.02274 0.46234 0.30584 0.31746 1.13255 0.85912 0.97804 0.86653 1.34742 1.00843 1.00222 0.42038 0.27591 0.29024 1.13233 0.85933 0.94638 0.90824 1.03524 1.12787 1.26840 0.24446 0.29303 0.42556 1.13242 0.85927 0.95150 0.89795 1.03989 1.15237 1.21972 0.24243 0.34662 0.43157 1.13256 0.85912 0.98187 0.85218 1.24147 1.09934 1.02866 0.37277 0.32816 0.30147 1.15909 0.83126 0.82123 0.76982 1.04247 1.03935 1.06107 0.24515 0.32143 0.35722 1.17424 0.81381 0.73762 0.50122 0.89251 0.87189 0.86892 -0.07384 -0.03422 0.01037 1.17427 0.81377 0.73994 0.51642 0.89620 0.86824 0.86108 -0.02244 -0.04893 -0.01429 1.17433 0.81370 0.75165 0.48726 0.91379 0.85462 0.84596 -0.04205 -0.05743 -0.01280 1.17436 0.81369 0.75214 0.50077 0.91483 0.85318 0.83673 -0.03567 -0.05152 -0.01316 1.17453 0.81363 0.78013 0.38321 0.93530 0.78873 0.77337 0.22411 0.11666 0.13753 1.17434 0.81382 0.75973 0.38445 0.93073 0.83258 0.82043 0.04808 0.07675 0.10317 1.17453 0.81365 0.78001 0.38935 0.92139 0.79541 0.77991 0.29570 0.13116 0.13815 1.17441 0.81381 0.76692 0.37796 0.95258 0.78950 0.79062 -0.00003 0.11446 0.09396 1.17439 0.81385 0.77084 0.31174 0.80989 0.85432 0.88244 -0.04419 0.12640 0.10271 1.17424 0.81403 0.73864 0.55778 0.92585 0.87618 0.86413 0.14190 0.24413 0.22965 1.17438 0.81397 0.75522 0.55746 0.90787 0.86202 0.84037 0.04617 0.20788 0.21621 1.17438 0.81396 0.75520 0.56217 0.90876 0.86025 0.84152 0.04721 0.21113 0.20954 1.17442 0.81412 0.75611 0.53741 0.93660 0.83835 0.82626 0.12831 0.08741 0.13369 1.17443 0.81411 0.75673 0.53832 0.93515 0.84200 0.82237 0.11057 0.12028 0.11530 1.17441 0.81402 0.76781 0.33868 0.74792 0.91960 0.87525 -0.02982 -0.01508 0.07470 1.17435 0.81404 0.74852 0.55518 0.91486 0.88836 0.82169 0.09121 0.13708 0.22148 1.17438 0.81409 0.75311 0.54656 0.90903 0.90328 0.80793 0.05834 0.19034 0.19629 1.17446 0.81405 0.77638 0.30849 0.76177 0.91970 0.85119 -0.01870 -0.04877 0.11765 1.17431 0.81415 0.74593 0.53620 0.90360 0.90049 0.83385 0.00958 0.17704 0.21767 1.17435 0.81411 0.75072 0.55499 0.91701 0.88221 0.82619 0.07600 0.13375 0.21394 1.17432 0.81412 0.74288 0.65930 0.86905 0.80442 0.94536 0.12029 0.09332 0.16601 1.17462 0.81392 0.80409 0.23849 0.88864 0.77521 0.77655 0.07140 0.10736 0.12595 1.17445 0.81423 0.75186 0.60033 0.67330 0.94562 0.95268 0.04276 0.11403 0.14925 1.17421 0.81437 0.72609 0.68332 0.92277 0.88711 0.91249 0.20347 0.15471 0.19098 0.50901 0.23206 0.51042 0.20027 0.50943 0.19914 0.51560 0.24949 0.51552 0.24949 0.48811 0.17632 0.45889 0.15353 0.48572 0.15863 0.51139 0.21995 0.51060 0.22504 0.51540 0.23028 0.50939 0.22387 0.50684 0.24674 0.50681 0.25185 0.51285 0.25433 0.51267 0.25287 0.50664 0.27663 0.50852 0.26007 0.50857 0.26071 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 51 O O O O O O O N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.331702 -0.363224 -0.304708 -0.180827 -0.240854 -0.273728 -0.197597 -0.648080 0.237495 0.215720 0.270958 0.254659 -0.127206 0.055937 -0.219266 0.125805 0.197608 -0.566520 -0.381550 -0.384122 -0.232691 -0.229242 0.332522 -0.366780 -0.353334 0.343772 -0.312806 -0.343261 -0.389063 0.223770 -0.218500 -0.669515 0.258924 0.289309 0.291428 0.234908 0.234988 0.335569 0.387575 0.355647 0.268661 0.264357 0.254327 0.266740 0.246424 0.241342 0.232819 0.234458 0.216730 0.231411 0.230714 0.00000 2.62652060e+00 -5.72888283e-01 9.43410275e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.6759 -1.4561 2.3979 7.2414 -152.9078 -181.4081 -189.2765 -28.7244 5.3015 -4.0164 21.6230 -6.8773 -14.7457 -28.7244 5.3015 -4.0164 189.9321 84.3146 -16.6056 99.2099 -238.9333 129.9280 37.5979 29.3361 -1.9155 25.2784 -26096.3171 -2402.2792 -1225.2418 -1110.6169 759.0343 730.3619 -331.0861 36.2809 -314.2807 -5686.5528 -6079.9288 -606.2261 -69.0948 -67.1815 206.0950 0 -1505.4059493 8.319E-9 2.075E-5 16.0761823,-5.1131388,-10.9630436,-21.3558594,3.9415166,-2.986092 C01 [X(C24H19N1O7)] 2.6265206 -0.5728883 0.9434103 @ 0.000004681 -0.000045287 -0.000016041 -0.000014231 -0.000003006 0.000001538 0.000009982 0.000019706 0.000011114 -0.000030270 -0.000018388 -0.000010120 -0.000008340 0.000015603 -0.000004325 -0.000051771 0.000001462 -0.000021686 0.000014510 0.000023785 -0.000023219 -0.000018315 -0.000017604 0.000003557 -0.000007319 -0.000014698 -0.000013526 -0.000033789 -0.000007726 -0.000011399 0.000006154 0.000003590 -0.000002158 0.000003303 0.000004278 -0.000002509 0.000013798 -0.000012334 0.000001771 -0.000054887 0.000004778 0.000036530 0.000026271 0.000024873 0.000021156 0.000068694 0.000025009 0.000018878 0.000074127 0.000015378 -0.000004430 -0.000053758 -0.000015990 -0.000033936 -0.000020934 -0.000010386 -0.000007157 -0.000019173 0.000004133 0.000008700 -0.000000123 -0.000011877 -0.000010242 -0.000000243 0.000011981 0.000009454 -0.000061800 0.000038848 0.000003797 0.000048909 -0.000014359 -0.000000689 0.000053007 -0.000006709 -0.000015355 -0.000000703 -0.000044185 0.000023939 -0.000012577 0.000001824 -0.000006443 -0.000043273 0.000043173 -0.000004598 0.000013063 -0.000011524 -0.000016517 -0.000013163 -0.000033341 0.000050042 0.000063543 -0.000012933 0.000015132 -0.000022048 -0.000002496 0.000014603 0.000009791 0.000002890 0.000012072 0.000010740 0.000003357 0.000001419 0.000009561 -0.000001886 -0.000003585 0.000005579 0.000003796 0.000003039 0.000005232 -0.000001619 -0.000003880 -0.000004311 0.000011851 -0.000002262 0.000017641 0.000004768 -0.000003635 0.000021029 0.000002484 -0.000002662 -0.000015749 0.000006664 -0.000006458 -0.000011779 0.000000118 0.000004735 0.000014223 0.000003958 0.000004296 0.000009796 -0.000012256 0.000004808 -0.000005361 0.000004640 0.000002322 0.000001287 0.000001463 0.000006768 -0.000006328 -0.000000087 -0.000002422 -0.000008051 0.000007390 -0.000012924 0.000001792 -0.000001448 -0.000002613 0.000006083 0.000002446 -0.000009822 0.000005499 0.000005895 -0.000005056 414.25929999999966 AuxInfo=1/0/N:32,31,22,21,20,19,27,28,24,25,18,29,26,23,12,11,16,17,30,10,9,14,15,13,8,2,7,4,3,6,5,1/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,27.1,28.1,29.1/rA:51OOO1O1OOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;;s11;s3s9s11;s8s9;s4s10s12;s2s10;s1s14;s16s17;s11;s12;s19;s20s21;s1;s23;s23;s5;s24s26;s25s26;s5;s6s7s29;s6;s31;s18;s19;s20;s21;s22;s8;s8;s2;s24;s25;s27;s28;s29;s29;s31;s31;s32;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000104131 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C24H19NO7)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 414.25929999999966 0 1 AuxInfo=1/0/N:32,31,22,21,20,19,27,28,24,25,18,29,26,23,12,11,16,17,30,10,9,14,15,13,8,2,7,4,3,6,5,1/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,27.1,28.1,29.1/rA:51OOO1O1OOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;;s11;s3s9s11;s8s9;s4s10s12;s2s10;s1s14;s16s17;s11;s12;s19;s20s21;s1;s23;s23;s5;s24s26;s25s26;s5;s6s7s29;s6;s31;s18;s19;s20;s21;s22;s8;s8;s2;s24;s25;s27;s28;s29;s29;s31;s31;s32;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-774.inp" -scrdir="/scratch/" chk=000104131-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 000104131 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 16 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000144 0.000037 0.094499 0.024154 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.157155e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2826.5368527051 358 844 358 113 113 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 51 51 51 1.00e+00 60 F C24H19NO7 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 0 414.25929999999966 AuxInfo=1/0/N:32,31,22,21,20,19,27,28,24,25,18,29,26,23,12,11,16,17,30,10,9,14,15,13,8,2,7,4,3,6,5,1/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,27.1,28.1,29.1/rA:51OOO1O1OOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;;s11;s3s9s11;s8s9;s4s10s12;s2s10;s1s14;s16s17;s11;s12;s19;s20s21;s1;s23;s23;s5;s24s26;s25s26;s5;s6s7s29;s6;s31;s18;s19;s20;s21;s22;s8;s8;s2;s24;s25;s27;s28;s29;s29;s31;s31;s32;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3924792 0.0376727 0.0357820 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= 26565 NPrTT= 138279 LenC2= 17585 LenP2D= 53620. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 358 RedAO= T EigKep= 1.26D-04 NBF= 358 NBsUse= 358 1.00D-06 EigRej= -1.00D+00 NBFU= 358 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= 322 322 322 322 322 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1504.86998614253 -1504.90666326790 -0.036677125369 -1504.50895273318 0.397710534715 -1505.01909267835 -0.510139945166 -1505.27286902149 -0.253776343141 -1505.33085381183 -0.057984790344 -1505.39824074606 -0.067386934226 -1505.40296895009 -0.004728204027 -1505.40545185102 -0.002482900931 -1505.40576821723 -0.000316366213 -1505.40579134297 -0.000023125741 -1505.40579828208 -0.000006939109 -1505.40586946188 -0.000071179801 -1505.40588416431 -0.000014702434 -1505.40584666245 0.000037501866 -1505.40588912797 -0.000042465525 -1505.40589139318 -0.000002265204 -1505.40589142442 -0.000000031245 -1505.40589142520 -0.000000000782 -1505.40589142530 -0.000000000096 -1505.40589142529 0.000000000009 -1505.40589142533 -0.000000000039 -1505.40589143 22 1.498366146562e+03 -9.169366266315e+03 3.339057375623e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 408028 IEndB= 408028 NGot= 939524096 MDV= 939261231 LenX= 939261231 LenY= 939132626 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 939523224 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= 540000000 NMat= 156 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= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 2.77D-14 1.00D-09 XBig12= 2.04D+03 3.60D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 2.77D-14 1.00D-09 XBig12= 4.99D+02 3.19D+00. 153 vectors produced by pass 2 Test12= 2.77D-14 1.00D-09 XBig12= 1.64D+00 1.22D-01. 153 vectors produced by pass 3 Test12= 2.77D-14 1.00D-09 XBig12= 1.44D-03 3.11D-03. 124 vectors produced by pass 4 Test12= 2.77D-14 1.00D-09 XBig12= 3.05D-07 4.79D-05. 28 vectors produced by pass 5 Test12= 2.77D-14 1.00D-09 XBig12= 2.79D-11 5.10D-07. 3 vectors produced by pass 6 Test12= 2.77D-14 1.00D-09 XBig12= 9.22D-15 1.07D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 767 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 339.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 558.051 25.007 279.683 34.688 -9.084 181.664 963.967 88.110 706.254 99.513 -52.984 360.145 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9062.500S 2017-07-29T01:20:11.000+02:00 -18.82995 -18.82267 -18.81768 -18.80208 -18.78046 -18.74905 -18.73385 -14.01251 -10.04917 -9.99371 -9.99184 -9.99122 -9.98741 -9.98722 -9.98460 -9.97743 -9.97328 -9.97219 -9.93836 -9.93707 -9.93500 -9.93273 -9.93034 -9.92914 -9.92665 -9.92063 -9.91881 -9.91479 -9.91450 -9.90975 -9.90894 -9.90781 -1.02714 -1.01038 -0.99727 -0.98474 -0.94982 -0.93951 -0.92796 -0.85654 -0.80568 -0.79227 -0.78094 -0.73995 -0.73013 -0.71256 -0.70917 -0.69029 -0.68636 -0.68260 -0.66907 -0.62317 -0.60117 -0.60046 -0.59080 -0.57994 -0.55750 -0.55130 -0.52945 -0.52598 -0.51744 -0.51468 -0.50815 -0.49532 -0.47575 -0.47254 -0.46832 -0.46657 -0.44807 -0.44144 -0.44035 -0.42862 -0.42535 -0.41656 -0.41484 -0.40859 -0.40700 -0.40090 -0.39624 -0.38750 -0.38157 -0.38043 -0.37463 -0.37303 -0.36846 -0.36443 -0.36191 -0.35808 -0.35740 -0.34965 -0.34567 -0.34147 -0.33144 -0.32998 -0.32046 -0.31765 -0.31586 -0.31461 -0.30897 -0.30089 -0.30010 -0.29109 -0.27353 -0.25764 -0.25509 -0.24599 -0.23524 -0.23155 -0.22915 -0.21361 -0.20917 -0.18509 -0.17826 -0.12056 -0.07560 -0.06909 -0.06094 -0.05470 -0.04621 -0.02779 0.01405 0.01547 0.02041 0.02450 0.03670 0.05045 0.06636 0.07460 0.07735 0.08446 0.09023 0.09664 0.09725 0.10854 0.11091 0.11659 0.12540 0.12897 0.13023 0.13329 0.14101 0.14420 0.14727 0.15086 0.15536 0.15806 0.15993 0.16314 0.16627 0.17420 0.17614 0.17704 0.18426 0.18675 0.19276 0.20252 0.20707 0.20870 0.21029 0.21337 0.22150 0.22807 0.23206 0.23687 0.24420 0.24895 0.25192 0.25351 0.25752 0.25912 0.26645 0.27243 0.27476 0.27886 0.28214 0.28591 0.28828 0.29059 0.29331 0.29446 0.29806 0.30223 0.30833 0.31552 0.31659 0.32343 0.32938 0.33408 0.33843 0.34212 0.34418 0.35037 0.35299 0.35707 0.35879 0.36150 0.36384 0.36891 0.37263 0.37526 0.37868 0.38058 0.38541 0.38831 0.39183 0.39199 0.39611 0.39978 0.40417 0.40767 0.41039 0.41629 0.42158 0.42897 0.43501 0.43791 0.45730 0.45959 0.46054 0.46323 0.46667 0.47978 0.48127 0.48725 0.49592 0.50225 0.50231 0.50852 0.51659 0.52344 0.52967 0.54854 0.56220 0.56933 0.57401 0.57762 0.58642 0.59932 0.61012 0.61376 0.61953 0.62564 0.62828 0.63479 0.64428 0.64682 0.64867 0.66753 0.67691 0.68759 0.69100 0.71128 0.72311 0.73522 0.74464 0.75106 0.76810 0.77098 0.77239 0.79617 0.80478 0.81522 0.83237 0.84286 0.84614 0.84810 0.84957 0.85711 0.86823 0.87372 0.87929 0.88421 0.88988 0.90821 0.91383 0.91913 0.93128 0.93751 0.94122 0.96277 0.97401 0.97883 0.99042 1.00152 1.00808 1.01960 1.02591 1.04039 1.04157 1.05143 1.05478 1.06223 1.06352 1.07697 1.08456 1.09523 1.11358 1.12624 1.14019 1.14665 1.15011 1.16464 1.17815 1.18898 1.21464 1.22716 1.23959 1.24706 1.25092 1.26311 1.27527 1.31361 1.32081 1.33717 1.34492 1.37534 1.45474 1.48316 1.50832 1.62852 1.66994 1.70318 1.72841 1.75283 1.77647 1.83118 22.22217 22.27179 22.38538 22.43853 22.47168 22.48980 22.51227 22.54832 22.55937 22.56669 22.57968 22.59222 22.59734 22.60412 22.62680 22.65887 22.67568 22.71046 22.71384 22.73232 22.73673 22.74754 22.78986 22.79546 31.50300 41.48634 41.50905 41.51292 41.53847 41.55275 41.56692 41.58622 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 51 O O O O O O O N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.331693 -0.363189 -0.304818 -0.180850 -0.240902 -0.273710 -0.197597 -0.648192 0.237231 0.215567 0.270849 0.254447 -0.126654 0.056123 -0.219047 0.125585 0.197567 -0.566315 -0.381512 -0.384164 -0.232693 -0.229233 0.332572 -0.366821 -0.353401 0.343994 -0.312949 -0.343154 -0.389099 0.223772 -0.218508 -0.669567 0.258926 0.289311 0.291467 0.234920 0.234993 0.335558 0.387560 0.355646 0.268661 0.264388 0.254285 0.266709 0.246430 0.241334 0.232811 0.234458 0.216743 0.231426 0.230733 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 29 30 31 32 O O O O O O O N C C C C C C C C C C C C C C C C C C C C C C C C -0.331693 -0.007542 -0.304818 -0.180850 -0.240902 -0.273710 -0.197597 0.074926 0.237231 0.215567 0.270849 0.254447 -0.126654 0.056123 -0.219047 0.125585 0.197567 -0.307389 -0.092201 -0.092696 0.002227 0.005761 0.332572 -0.098160 -0.089013 0.343994 -0.058664 -0.076445 0.098664 0.223772 0.248761 0.009335 0.00000 -2.65107836e+00 -2.21338109e-02 1.04369818e+00 5.58050940e+02 2.50070437e+01 2.79682755e+02 3.46879137e+01 -9.08426866e+00 1.81663804e+02 -8.1572 -2.3097 -0.0003 0.0010 0.0013 3.2226 7.6821 9.9306 14.8606 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.5522 9.0905 14.7679 24.3503 36.7200 43.7508 52.1523 53.1184 67.8327 104.3655 107.3454 125.5770 137.0745 145.8535 155.4009 157.6462 167.2355 200.7969 209.1383 243.0905 252.3904 263.5854 286.1772 298.9779 314.3772 333.8023 355.0444 362.7257 367.2046 378.3980 394.6065 414.0025 418.6602 422.7534 428.1816 443.3566 448.6794 480.0211 483.4964 498.7470 504.1348 507.0423 553.0798 563.8327 565.9553 594.4043 626.4874 633.3313 637.4869 653.2774 678.6410 691.8339 710.5178 724.1791 732.2119 743.5310 765.2229 798.7812 801.4778 807.9773 811.3158 821.5922 827.7191 833.1460 840.2895 845.7677 865.2413 879.4419 915.8772 925.0071 936.5035 941.1936 961.4093 992.0823 998.4276 999.3019 1001.4801 1013.2611 1014.1705 1030.7942 1032.7968 1080.5865 1093.8825 1106.8431 1112.1604 1130.5587 1136.3797 1139.0283 1159.5278 1168.1779 1170.4450 1184.0299 1185.8102 1202.4469 1236.2678 1244.6482 1250.2273 1266.2936 1286.4552 1291.8360 1311.9520 1344.8447 1347.8928 1362.7754 1379.9437 1388.7513 1396.5754 1402.2225 1410.5848 1418.0753 1443.5851 1452.1498 1455.0213 1464.2940 1469.9669 1474.1413 1486.1775 1487.3786 1520.0657 1536.0561 1549.1311 1573.6683 1590.1054 1593.1572 1610.7922 1616.0177 1630.6879 1679.3143 2962.9073 2997.5472 3013.1510 3023.6188 3072.8148 3094.4416 3109.6348 3132.1825 3132.5912 3149.6555 3150.7578 3162.2388 3162.6912 3170.9991 3171.5753 3181.9589 3296.5084 3526.1140 3623.1823 5.9609 4.7021 6.4851 4.3408 6.6426 5.7659 5.5492 3.2383 5.6747 3.1827 4.9570 6.7280 6.2601 3.5474 5.1845 3.2738 6.0676 6.1157 5.6990 6.1302 1.2835 4.8173 6.6939 6.5801 6.5948 4.8660 4.6321 1.2797 6.4164 4.5821 7.1053 7.7026 3.1654 3.5935 7.2146 5.9834 6.8022 4.8445 5.6104 7.1998 3.4452 3.8579 5.7188 1.2101 3.3373 5.7929 5.2943 6.8957 5.9420 6.0586 5.7350 5.7528 4.7217 5.2576 3.6357 2.9295 5.4211 1.0993 4.1218 1.3915 1.8922 1.1318 4.9826 1.4905 1.8602 4.3881 2.7108 7.6281 5.7492 4.5931 1.9832 1.4172 1.3450 3.8890 1.3870 2.7594 1.8786 2.9836 1.3571 2.1133 3.9235 3.4157 2.5209 1.2983 2.2964 3.2707 1.5072 1.8302 1.5431 1.3093 1.2004 2.3423 1.8692 1.0902 4.2667 2.0204 1.1347 2.4137 3.6820 1.2900 3.9633 3.7607 1.4360 1.9795 2.9635 8.1479 7.4434 1.2705 3.4616 3.7105 2.7787 1.1321 4.0250 1.0399 2.7202 1.0629 1.2047 1.8813 8.7399 5.0684 2.1248 5.0905 7.5336 5.4984 6.7371 6.4872 7.7874 10.7926 1.0562 1.0359 1.0583 1.1032 1.1067 1.0985 1.1029 1.0912 1.0861 1.0905 1.0885 1.0888 1.0944 1.0994 1.0957 1.0977 1.0604 1.0657 1.0908 0.0002 0.0002 0.0008 0.0015 0.0053 0.0065 0.0089 0.0054 0.0154 0.0204 0.0337 0.0625 0.0693 0.0445 0.0738 0.0479 0.1000 0.1453 0.1469 0.2134 0.0482 0.1972 0.3230 0.3465 0.3840 0.3194 0.3440 0.0992 0.5098 0.3866 0.6519 0.7778 0.3269 0.3784 0.7793 0.6930 0.8068 0.6577 0.7727 1.0552 0.5159 0.5844 1.0307 0.2267 0.6298 1.2059 1.2243 1.6296 1.4227 1.5234 1.5562 1.6223 1.4044 1.6245 1.1484 0.9542 1.8703 0.4133 1.5600 0.5352 0.7338 0.4501 2.0113 0.6096 0.7739 1.8494 1.1957 3.4760 2.8414 2.3155 1.0248 0.7397 0.7325 2.2552 0.8147 1.6235 1.1101 1.8048 0.8224 1.3230 2.4658 2.3499 1.7772 0.9372 1.6736 2.4630 1.1467 1.3990 1.2224 1.0527 0.9689 1.9347 1.5486 0.9287 3.8421 1.8441 1.0450 2.2803 3.5903 1.2684 4.0192 4.0074 1.5371 2.1660 3.3249 9.2586 8.5536 1.4719 4.0581 4.3963 3.4117 1.4065 5.0206 1.3137 3.4631 1.3609 1.5677 2.4522 11.8983 7.0459 3.0043 7.4274 11.2228 8.2225 10.2991 9.9815 12.2007 17.9324 5.4631 5.4839 5.6609 5.9425 6.1570 6.1977 6.2837 6.3074 6.2798 6.3738 6.3664 6.4152 6.4499 6.5133 6.4940 6.5485 6.7896 7.8067 8.4367 0.7312 0.4324 0.3544 1.3605 3.7927 0.2710 2.5943 1.1407 0.1335 0.3784 1.0067 0.8045 0.2758 10.4307 2.2619 6.2385 1.6943 0.4199 1.3484 2.0733 1.4063 8.4201 14.8645 1.6600 4.5898 1.4030 4.6933 82.3596 11.8552 8.3025 8.4517 37.2446 1.0923 0.4452 2.8772 15.3099 6.5257 8.5415 1.8900 0.5186 3.0771 12.6752 2.6824 151.0957 3.6999 5.2895 18.9994 3.6142 5.8809 13.2179 1.1039 14.3404 1.2715 6.5396 9.5205 26.1883 22.3023 4.1316 12.3140 20.6071 54.9825 95.8684 45.4766 26.2768 56.6382 14.7099 0.0686 13.1310 9.8430 33.8937 0.1002 2.9058 0.1395 38.0840 4.9732 14.4082 0.4933 13.9138 0.0774 11.2280 265.1624 90.6835 139.5164 40.5817 42.0011 689.5683 43.5247 21.0573 45.7406 75.4592 44.4882 449.5893 59.2825 1.2199 159.0894 22.9078 0.0384 156.4327 520.1019 12.0229 308.6363 79.4150 12.4354 5.0979 0.9120 20.7930 50.8729 21.4199 90.3494 1.9557 11.9282 133.2588 124.0927 12.7191 5.3341 12.9649 55.3644 317.8606 0.9265 673.8609 18.6085 36.2355 3.6660 15.3400 0.2668 23.0596 9.5575 183.1201 42.8101 19.3340 19.3974 16.7678 6.3297 29.1733 42.7716 4.7179 4.8370 13.7562 15.5783 5.1560 3.9571 38.6459 6.1711 0.8052 67.6705 28.2995 124.7474 8 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.01 -0.01 -0.16 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