Gaussian 09 GINC-KIMIK2064 CBGUSER 000175732 EM64L-G09RevD.01 21-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 332.08409999999975 0 1 AuxInfo=1/0/N:15,13,14,7,8,17,18,19,20,9,10,11,6,16,21,5,12,1,2,3,4/E:(2,3)(4,5)(6,7)(8,9)(10,11,12)(19,20,21)/CRV:6.3,7.3,8.3,9.3,14.3,15.3/rA:42BrOOOCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s2s5;s3s5;s4s5;s2s3s4;s7;s8;s13s14;s12;s16;s16;s17;s18;s1s19s20;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3175.inp" -scrdir="/scratch/" chk=000175732.chk nprocshared=4 mem=3800MB #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 000175732 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 79 16 16 16 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 78.9183361 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 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 3 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 9 12 10 12 11 12 6 9 10 11 7 8 22 13 23 24 14 25 26 27 28 29 30 31 32 16 15 33 34 15 35 36 37 38 17 18 19 39 20 40 21 41 21 42 1.8899 1.4339 1.4393 1.4339 1.4414 1.4339 1.4415 1.5276 1.5378 1.5381 1.5381 1.5348 1.5346 1.0993 1.5268 1.0943 1.0942 1.527 1.0943 1.0945 1.0956 1.0932 1.0934 1.0955 1.0929 1.0929 1.5193 1.5255 1.096 1.0971 1.5254 1.097 1.096 1.0957 1.097 1.3972 1.3971 1.3949 1.0859 1.395 1.087 1.3949 1.087 1.3949 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 11 6 6 6 9 9 10 5 5 5 7 7 8 6 6 6 13 13 23 6 6 6 14 14 25 2 2 2 5 5 27 3 3 3 5 5 29 4 4 4 5 5 31 2 2 2 3 3 4 7 7 7 15 15 33 8 8 8 15 15 35 13 13 13 14 14 37 12 12 17 16 16 19 16 16 20 17 17 21 18 18 21 1 1 19 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 12 12 12 9 10 11 10 11 11 7 8 22 8 22 22 13 23 24 23 24 24 14 25 26 25 26 26 5 27 28 27 28 28 5 29 30 29 30 30 5 31 32 31 32 32 3 4 16 4 16 16 15 33 34 33 34 34 15 35 36 35 36 36 14 37 38 37 38 38 17 18 18 19 39 39 20 40 40 21 41 41 21 42 42 19 20 20 110.4947 110.3972 110.401 112.2532 112.1969 112.1947 106.5724 106.5765 106.6319 110.6801 110.6836 108.7168 110.8564 107.9519 107.8426 111.6634 111.713 111.3318 107.1123 107.3631 107.4069 111.6664 111.3099 111.7089 107.0262 107.4781 107.4004 109.9636 107.9927 105.8635 111.7848 113.0414 107.9053 110.023 106.1158 107.9268 112.9578 111.7247 107.8164 110.0197 106.2116 105.9079 113.2177 113.1397 107.8629 110.3878 110.3142 110.7268 111.3738 106.9162 107.0227 111.6527 109.7239 109.4251 109.6225 109.4112 106.8863 111.6522 109.4244 109.7121 109.407 109.6341 106.8922 111.5788 109.6749 109.4296 109.6766 109.4278 106.9399 120.1569 120.172 119.6711 120.1618 122.0056 117.8326 120.1725 120.666 119.1615 120.006 119.1002 120.8939 119.9911 119.086 120.923 119.9939 120.0085 119.9976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 12 12 12 9 9 9 12 12 12 10 10 10 12 12 12 11 11 11 9 9 9 10 10 10 11 11 11 6 6 6 10 10 10 11 11 11 6 6 6 9 9 9 11 11 11 6 6 6 9 9 9 10 10 10 5 5 5 8 8 8 22 22 22 5 5 5 7 7 7 22 22 22 6 6 6 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 2 2 3 3 4 4 7 7 7 33 33 33 34 34 34 8 8 8 35 35 35 36 36 36 12 12 18 18 12 12 17 17 16 16 39 39 16 16 40 40 17 17 41 41 18 18 42 42 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 9 9 9 12 12 12 10 10 10 12 12 12 11 11 11 12 12 12 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 5 27 28 3 4 16 5 29 30 2 4 16 5 31 32 2 3 16 7 8 22 7 8 22 7 8 22 2 27 28 2 27 28 2 27 28 3 29 30 3 29 30 3 29 30 4 31 32 4 31 32 4 31 32 13 23 24 13 23 24 13 23 24 14 25 26 14 25 26 14 25 26 15 33 34 15 33 34 15 33 34 15 35 36 15 35 36 15 35 36 17 18 17 18 17 18 14 37 38 14 37 38 14 37 38 13 37 38 13 37 38 13 37 38 19 39 19 39 20 40 20 40 21 41 21 41 21 42 21 42 1 20 1 20 1 19 1 19 0.0483 -122.1686 122.4689 61.7112 -61.8054 179.9102 0.6324 -121.876 122.7702 -62.1167 60.7836 177.3744 -0.6828 -123.5634 121.9155 62.1862 -60.7563 -177.2822 179.9951 -56.6876 61.5882 60.0081 -176.6745 -58.3988 -60.0142 63.3031 -178.4212 179.9735 -60.0861 61.9045 -56.8205 63.1198 -174.8895 56.7675 176.7079 -61.3015 179.6518 -61.9742 59.7936 56.4107 174.7847 -63.4475 -57.1395 61.2345 -176.9977 -179.624 -60.9632 62.1499 -56.3815 62.2793 -174.6076 57.1659 175.8267 -61.0602 177.8305 57.8992 -62.18 54.613 -65.3183 174.6025 -63.2984 176.7703 56.6911 -177.8236 62.6278 -57.4253 -54.6082 -174.1567 65.7902 63.3698 -56.1788 -176.2319 -54.785 -176.5319 66.4909 67.8173 -53.9296 -170.9069 -177.0812 61.1718 -55.8054 54.7798 -66.4899 176.533 176.8272 55.5575 -61.4196 -68.0652 170.6651 53.688 -0.0062 -179.9453 120.286 -59.6531 -120.2747 59.7862 54.4684 176.2008 -66.783 176.2739 -61.9937 55.0225 -66.8155 54.9169 171.9331 -54.4617 -176.1931 66.7908 66.8182 -54.9132 -171.9293 -176.2599 62.0088 -55.0074 -179.9351 0.0461 0.0043 179.9856 179.9431 -0.0466 0.0037 -179.986 -0.0162 179.984 -179.9982 0.002 0.0003 -179.9875 179.9901 0.0023 179.9468 0.0201 -0.0534 -179.9801 -179.9388 -0.0122 0.0487 179.9754 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 252 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 42 42 42 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= 14028 NPrTT= 70240 LenC2= 12347 LenP2D= 39525. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 253 RedAO= T EigKep= 7.40D-04 NBF= 253 NBsUse= 253 1.00D-06 EigRej= -1.00D+00 NBFU= 253 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00017 0.00492 0.00522 0.00544 0.00591 0.00632 0.01095 0.01133 0.01592 0.01845 0.01884 0.01960 0.02106 0.02149 0.02154 0.02157 0.02163 0.02173 0.02189 0.03494 0.03752 0.03943 0.04078 0.04174 0.04209 0.04297 0.04616 0.04820 0.04871 0.04895 0.05163 0.05220 0.05422 0.05556 0.05642 0.05700 0.05733 0.06099 0.06606 0.07599 0.07865 0.08083 0.08120 0.08157 0.08224 0.08267 0.08377 0.09021 0.09627 0.10755 0.10938 0.11214 0.11423 0.11598 0.11881 0.11941 0.12056 0.12082 0.12221 0.14403 0.14587 0.15923 0.15986 0.16002 0.16054 0.17111 0.17724 0.19046 0.19595 0.20231 0.21168 0.21897 0.22058 0.22254 0.23551 0.24991 0.26446 0.27343 0.27497 0.27816 0.28335 0.28661 0.29266 0.29790 0.30182 0.30522 0.30714 0.32268 0.33027 0.33632 0.33742 0.34006 0.34016 0.34066 0.34130 0.34145 0.34154 0.34221 0.34271 0.34301 0.34352 0.34404 0.34452 0.34495 0.34567 0.34778 0.34910 0.35163 0.35240 0.35450 0.35486 0.37221 0.38179 0.39257 0.42440 0.42927 0.46165 0.46440 0.46646 0.48061 RFO step: Lambda=-2.64652162D-10. 1 2 0.00024221 0.00000004 0.00000002 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 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 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 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 3.71828 2.82214 2.76917 2.81859 2.75956 2.82570 2.78728 2.94911 2.93836 2.93840 2.93346 2.93892 2.93949 2.10685 2.92328 2.09695 2.09174 2.92571 2.09131 2.09772 2.08794 2.08937 2.08349 2.09312 2.08560 2.08985 2.84844 2.92201 2.09186 2.09731 2.92113 2.09764 2.09201 2.09172 2.09722 2.67097 2.66848 2.66796 2.06659 2.66923 2.06563 2.66448 2.06623 2.66385 2.06639 1.91219 1.90985 1.91437 1.96521 1.95250 1.99420 1.84010 1.84876 1.85170 1.97224 1.97837 1.85888 1.91090 1.87310 1.86333 1.94664 1.90741 1.93452 1.89565 1.91394 1.86339 1.94704 1.92936 1.91132 1.90379 1.90573 1.86463 1.89892 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0.00001 0.00001 0.00001 0.00043 0.00047 0.00043 0.00048 0.00043 0.00048 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00004 0.00005 0.00000 0.00001 -0.00004 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 3.71828 2.82214 2.76917 2.81859 2.75958 2.82569 2.78727 2.94911 2.93836 2.93840 2.93346 2.93892 2.93949 2.10685 2.92328 2.09695 2.09174 2.92571 2.09131 2.09772 2.08795 2.08937 2.08349 2.09313 2.08560 2.08985 2.84844 2.92201 2.09186 2.09731 2.92113 2.09764 2.09201 2.09172 2.09722 2.67097 2.66848 2.66796 2.06659 2.66923 2.06563 2.66448 2.06623 2.66385 2.06639 1.91219 1.90984 1.91438 1.96521 1.95251 1.99420 1.84010 1.84876 1.85170 1.97224 1.97837 1.85888 1.91091 1.87310 1.86333 1.94664 1.90741 1.93452 1.89565 1.91394 1.86339 1.94704 1.92936 1.91132 1.90379 1.90573 1.86463 1.89892 1.84588 1.89388 1.95335 1.95021 1.91766 1.90012 1.84068 1.90195 1.96501 1.93725 1.91547 1.89135 1.84238 1.89599 1.96296 1.95122 1.91548 1.91056 1.89563 1.91720 1.90560 1.93150 1.90293 1.94053 1.91719 1.90858 1.92508 1.90748 1.86329 1.95214 1.90300 1.91487 1.90417 1.92525 1.86205 1.93607 1.92487 1.90573 1.92302 1.90828 1.86436 2.07789 2.11143 2.09337 2.10145 2.08565 2.09604 2.09998 2.08386 2.09932 2.07286 2.10460 2.10572 2.07444 2.10357 2.10518 2.07911 2.07981 2.12426 -0.41259 -2.51372 1.71277 1.28748 -0.79170 -2.87153 -0.42800 -2.54061 1.68721 -0.78238 1.29064 -2.89792 -0.42344 -2.52997 1.69986 1.29906 -0.78323 -2.89536 -2.98703 -0.79994 1.24384 1.22742 -2.86868 -0.82489 -0.87688 1.31021 -2.92919 -2.86992 -0.83652 1.32256 -0.73643 1.29696 -2.82714 1.22182 -3.02797 -0.86889 -2.91822 -0.88363 1.27149 1.22332 -3.02528 -0.87015 -0.73286 1.30173 -2.82633 -2.90855 -0.87861 1.28562 -0.73501 1.29494 -2.82402 1.21512 -3.03811 -0.87389 -3.06873 1.11820 -0.93079 0.99139 -1.10487 3.12932 -1.02478 -3.12103 1.11316 3.08861 0.96699 -1.08285 -0.97496 -3.09657 1.13677 1.04743 -1.07418 -3.12402 -0.99549 -3.13132 1.11241 1.10768 -1.02816 -3.06761 3.13799 1.00216 -1.03729 0.96935 -1.13812 3.11165 3.10572 0.99825 -1.03517 -1.14564 3.03008 0.99666 0.80628 -2.36901 2.91789 -0.25739 -1.26907 1.83883 0.96041 3.09589 -1.14378 3.09167 -1.05604 0.98747 -1.14813 0.98734 3.03085 -0.95049 -3.08704 1.15219 1.15630 -0.98025 -3.02421 -3.08687 1.05976 -0.98419 3.10748 -0.04540 -0.00077 3.12953 -3.10752 0.04064 0.00009 -3.13494 -0.00106 3.14020 -3.13129 0.00997 0.00241 -3.13977 3.13738 -0.00481 -3.13974 0.00367 0.00218 -3.13760 3.13907 -0.00434 -0.00194 3.13784 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000001 0.001498 0.000242 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.471625e-10 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 1 2 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 9 12 10 12 11 12 6 9 10 11 7 8 22 13 23 24 14 25 26 27 28 29 30 31 32 16 15 33 34 15 35 36 37 38 17 18 19 39 20 40 21 41 21 42 1.9676 1.4934 1.4654 1.4915 1.4603 1.4953 1.475 1.5606 1.5549 1.5549 1.5523 1.5552 1.5555 1.1149 1.5469 1.1097 1.1069 1.5482 1.1067 1.1101 1.1049 1.1056 1.1025 1.1076 1.1037 1.1059 1.5073 1.5463 1.107 1.1098 1.5458 1.11 1.107 1.1069 1.1098 1.4134 1.4121 1.4118 1.0936 1.4125 1.0931 1.41 1.0934 1.4096 1.0935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 10 11 6 6 6 9 9 10 5 5 5 7 7 8 6 6 6 13 13 23 6 6 6 14 14 25 2 2 2 5 5 27 3 3 3 5 5 29 4 4 4 5 5 31 2 2 2 3 3 4 7 7 7 15 15 33 8 8 8 15 15 35 13 13 13 14 14 37 12 12 17 16 16 19 16 16 20 17 17 21 18 18 21 1 1 19 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 12 12 12 9 10 11 10 11 11 7 8 22 8 22 22 13 23 24 23 24 24 14 25 26 25 26 26 5 27 28 27 28 28 5 29 30 29 30 30 5 31 32 31 32 32 3 4 16 4 16 16 15 33 34 33 34 34 15 35 36 35 36 36 14 37 38 37 38 38 17 18 18 19 39 39 20 40 40 21 41 41 21 42 42 19 20 20 109.5605 109.4261 109.6855 112.5985 111.8702 114.2593 105.4302 105.9261 106.0948 113.0011 113.3523 106.5058 109.4868 107.3207 106.7611 111.5343 109.2867 110.84 108.6127 109.6604 106.7643 111.557 110.5444 109.5104 109.0791 109.1904 106.8357 108.8001 105.7613 108.5114 111.9189 111.7384 109.8739 108.8688 105.4637 108.9731 112.5867 110.9967 109.7482 108.3662 105.5605 108.632 112.4695 111.7969 109.7489 109.4671 108.6115 109.8477 109.183 110.6665 109.0295 111.1843 109.8467 109.3537 110.2991 109.2903 106.7587 111.8493 109.0338 109.7137 109.101 110.3086 106.6879 110.9286 110.2869 109.19 110.1807 109.3366 106.8199 119.0559 120.9746 119.9413 120.404 119.4983 120.0945 120.3203 119.3967 120.2819 118.7663 120.5849 120.6488 118.8565 120.5257 120.6178 119.1243 119.1645 121.7112 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 12 12 12 9 9 9 12 12 12 10 10 10 12 12 12 11 11 11 9 9 9 10 10 10 11 11 11 6 6 6 10 10 10 11 11 11 6 6 6 9 9 9 11 11 11 6 6 6 9 9 9 10 10 10 5 5 5 8 8 8 22 22 22 5 5 5 7 7 7 22 22 22 6 6 6 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 2 2 3 3 4 4 7 7 7 33 33 33 34 34 34 8 8 8 35 35 35 36 36 36 12 12 18 18 12 12 17 17 16 16 39 39 16 16 40 40 17 17 41 41 18 18 42 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 9 9 9 12 12 12 10 10 10 12 12 12 11 11 11 12 12 12 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 5 27 28 3 4 16 5 29 30 2 4 16 5 31 32 2 3 16 7 8 22 7 8 22 7 8 22 2 27 28 2 27 28 2 27 28 3 29 30 3 29 30 3 29 30 4 31 32 4 31 32 4 31 32 13 23 24 13 23 24 13 23 24 14 25 26 14 25 26 14 25 26 15 33 34 15 33 34 15 33 34 15 35 36 15 35 36 15 35 36 17 18 17 18 17 18 14 37 38 14 37 38 14 37 38 13 37 38 13 37 38 13 37 38 19 39 19 39 20 40 20 40 21 41 21 41 21 42 21 42 1 20 1 20 1 19 1 -23.6396 -144.0255 98.1344 73.7674 -45.3615 -164.5269 -24.522 -145.5654 96.6707 -44.8274 73.9479 -166.0392 -24.2613 -144.9569 97.3951 74.4309 -44.8761 -165.8917 -171.1464 -45.8355 71.2648 70.324 -164.3651 -47.2648 -50.2435 75.0674 -167.8323 -164.4338 -47.9286 75.7776 -42.1945 74.3107 -161.9831 70.0051 -173.4897 -49.7835 -167.2026 -50.6289 72.8507 70.0902 -173.336 -49.8565 -41.9904 74.5834 -161.9371 -166.6481 -50.3407 73.6606 -42.113 74.1944 -161.8043 69.6215 -174.0711 -50.0698 -175.8249 64.0687 -53.3302 56.8025 -63.3039 179.2972 -58.7152 -178.8216 63.7795 176.9639 55.4044 -62.0427 -55.8609 -177.4205 65.1324 60.0132 -61.5464 -178.9935 -57.0374 -179.4115 63.7362 63.4649 -58.9092 -175.7614 179.7935 57.4194 -59.4329 55.5393 -65.2099 178.2839 177.9442 57.195 -59.3112 -65.6405 173.6103 57.1041 46.1715 -135.7613 167.1579 -14.7749 -72.7373 105.3299 55.0277 177.3813 -65.534 177.1397 -60.5066 56.5781 -65.7833 56.5704 173.6551 -54.4589 -176.8743 66.0159 66.2512 -56.1642 -173.274 -176.8644 60.7202 -56.3896 178.0436 -2.6043 -0.0441 179.308 -178.0453 2.3313 0.005 -179.6184 -0.0611 179.9204 -179.4093 0.5721 0.138 -179.8961 179.758 -0.2761 -179.8935 0.2104 0.125 -179.771 179.8552 -0.2488 -0.1106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 332.08409999999975 AuxInfo=1/0/N:15,13,14,7,8,17,18,19,20,9,10,11,6,16,21,5,12,1,2,3,4/E:(2,3)(4,5)(6,7)(8,9)(10,11,12)(19,20,21)/CRV:6.3,7.3,8.3,9.3,14.3,15.3/rA:42BrOOOCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s2s5;s3s5;s4s5;s2s3s4;s7;s8;s13s14;s12;s16;s16;s17;s18;s1s19s20;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.846462 0.000000 6.764153 2.365266 0.000000 6.768590 2.364313 2.381194 0.000000 8.666753 2.434460 2.435628 2.435508 0.000000 10.193675 3.796916 3.797193 3.797071 1.527569 0.000000 10.794805 4.953310 4.320577 4.320695 2.518923 1.534791 0.000000 10.852342 4.296116 4.953600 4.338475 2.518838 1.534623 2.527403 0.000000 8.256279 1.433920 2.807113 2.806771 1.537778 2.545075 3.899675 2.979154 0.000000 8.184853 2.810076 1.433929 2.816165 1.538111 2.544513 3.011903 3.898453 2.465730 0.000000 8.188616 2.809586 2.815991 1.433897 1.538059 2.544437 3.011894 3.045973 2.465754 2.466910 0.000000 6.203629 1.439255 1.441391 1.441517 2.464785 3.992354 4.755910 4.756487 2.360662 2.361031 2.361162 0.000000 12.315405 6.283247 5.798888 5.776850 3.881689 2.533177 1.526848 2.950969 5.077657 4.434173 4.404155 6.233944 0.000000 12.365943 5.780400 6.284098 5.790263 3.881792 2.533221 2.951004 1.527014 4.411686 5.077340 4.427601 6.234546 2.523066 0.000000 12.860461 6.592265 6.608615 6.144579 4.365125 2.961166 2.525357 2.525387 5.304553 5.322707 4.711712 6.744602 1.525537 1.525416 0.000000 4.684325 2.434650 2.379141 2.380875 3.983201 5.510609 6.204837 6.229504 3.712934 3.674531 3.675700 1.519306 7.705286 7.725291 8.230037 0.000000 4.161377 2.734067 3.466179 3.467697 4.864838 6.361783 7.266400 6.919327 4.166586 4.700922 4.702229 2.528487 8.719887 8.433522 9.129337 1.397189 0.000000 4.161532 3.739014 2.941402 2.944697 4.811524 6.295437 6.701831 7.122629 4.882447 4.273964 4.276138 2.528616 8.227929 8.573720 8.872443 1.397117 2.415921 0.000000 2.855377 4.127739 4.617767 4.620395 6.219214 7.729271 8.567649 8.292191 5.560911 5.949541 5.951755 3.812569 10.044380 9.811050 10.478236 2.419950 1.394855 2.789638 0.000000 2.855586 4.852341 4.238271 4.242085 6.177759 7.674906 8.094481 8.462709 6.115865 5.618469 5.621300 3.812839 9.620517 9.931952 10.255301 2.420122 2.789888 1.394975 2.416052 0.000000 1.889875 5.007367 4.929425 4.932891 6.777059 8.304133 8.931177 8.979484 6.398909 6.335037 6.337804 4.313755 10.447488 10.488903 10.986700 2.794450 2.416090 2.416019 1.394922 1.394929 0.000000 10.609291 4.095394 4.076351 4.579996 2.149344 1.099312 2.145724 2.144150 2.786456 2.759851 3.483480 4.468237 2.777382 2.776337 3.328730 5.960475 6.708091 6.817100 8.081244 8.172130 8.729293 0.000000 10.549420 5.095326 4.451827 3.964726 2.770889 2.189956 1.094339 2.837751 4.211842 3.361070 2.654746 4.707793 2.124181 3.369837 2.793027 6.072131 7.208709 6.434969 8.455430 7.806354 8.716771 3.072773 0.000000 10.603048 5.125841 4.006434 4.510681 2.798897 2.185081 1.094177 3.485969 4.228431 2.685812 3.414841 4.754494 2.127348 3.932199 3.449202 6.122684 7.252449 6.493540 8.501899 7.864634 8.769904 2.474304 1.763865 0.000000 10.709386 3.986150 5.114323 4.546188 2.802160 2.184770 3.485647 1.094324 2.653613 4.211675 3.472025 4.760785 3.929465 2.123185 3.446287 6.171167 6.650553 7.226701 8.025652 8.509344 8.860080 2.468972 3.857418 4.333893 0.000000 10.606277 4.402039 5.106655 3.980498 2.767145 2.189880 2.841579 1.094501 3.301799 4.224903 2.692381 4.702751 3.376137 2.129233 2.800655 6.093185 6.825455 6.898001 8.148454 8.209423 8.763637 3.071515 2.716611 3.858782 1.764040 0.000000 8.739218 2.056001 3.205107 3.803926 2.194481 2.822092 4.240810 3.352558 1.095638 2.744328 3.447083 3.095279 5.265125 4.581498 5.561987 4.338799 4.640860 5.539880 6.003760 6.723136 6.919363 2.617269 4.786647 4.457933 2.883334 3.953407 0.000000 8.706489 2.026880 3.794364 3.188761 2.208134 2.853757 4.269315 2.684248 1.093218 3.452637 2.746322 3.073787 5.281466 4.110025 5.189599 4.310479 4.606481 5.515342 5.968994 6.695548 6.887267 3.207975 4.481810 4.825904 2.100199 2.866081 1.769759 0.000000 8.585882 3.795532 2.030287 3.201301 2.207542 2.852385 2.720122 4.283877 3.452090 1.093392 2.746014 3.073136 4.134496 5.294262 5.221647 4.250999 5.437828 4.536472 6.596234 5.875522 6.781429 3.167543 2.951620 2.115006 4.824349 4.523120 3.781795 4.349015 0.000000 8.673925 3.214687 2.055095 3.812828 2.193953 2.818125 3.400285 4.219199 2.746292 1.095537 3.447588 3.099193 4.615046 5.246855 5.575391 4.309028 5.150149 4.992634 6.385137 6.258986 6.862740 2.583985 4.021151 2.955393 4.409008 4.779470 2.569799 3.782978 1.768817 0.000000 8.651792 3.208452 3.807307 2.031165 2.210323 2.848200 3.426977 2.756466 2.756930 3.455088 1.092938 3.085314 4.594783 4.119926 4.540812 4.289141 5.131306 4.970975 6.364741 6.236291 6.840349 3.851393 2.972898 4.088816 3.106571 2.089994 3.788465 2.586119 3.784614 4.343372 0.000000 8.585634 3.794121 3.199829 2.027234 2.209375 2.856123 2.724658 3.493363 3.452814 2.747015 1.092943 3.071045 4.105543 4.650574 4.573168 4.248880 5.436048 4.534837 6.594941 5.874381 6.780309 3.843392 2.073738 3.022281 4.167967 3.069836 4.341566 3.788740 2.573396 3.779060 1.766876 0.000000 12.803285 7.104863 6.366613 6.323734 4.671663 3.479179 2.159169 3.937698 5.991534 5.049730 4.993377 6.880525 1.096003 3.467801 2.156726 8.293068 9.402489 8.659685 10.682166 10.034648 10.966037 3.780671 2.410491 2.461480 4.963227 4.183900 6.237208 6.237101 4.533633 5.292975 5.225426 4.472520 0.000000 12.715615 6.539137 6.033713 6.369970 4.226026 2.823280 2.156185 3.375265 5.277642 4.607398 5.054563 6.606972 1.097115 2.816984 2.154857 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6.279978 1.465384 1.460297 1.474967 2.554455 4.114562 4.942835 4.955016 2.417229 2.409558 2.428442 0.000000 12.628262 6.393269 5.883747 6.001968 3.965575 2.564724 1.546933 2.981617 5.155367 4.561146 4.535973 6.423924 0.000000 12.624088 5.920784 6.399918 5.986155 3.971200 2.566384 2.973168 1.548218 4.440571 5.126210 4.704322 6.435885 2.547153 0.000000 13.214516 6.772187 6.748915 6.420758 4.487919 3.010943 2.551996 2.562777 5.372511 5.464662 4.978692 6.997360 1.546261 1.545795 0.000000 4.773360 2.432956 2.440944 2.428453 4.061580 5.621834 6.402035 6.410220 3.737963 3.742984 3.742416 1.507330 7.903669 7.912960 8.487045 0.000000 4.245599 2.882851 3.744963 3.098757 4.897308 6.420818 7.353848 6.936300 4.202646 4.882774 4.527178 2.517775 8.818956 8.474868 9.206181 1.413418 0.000000 4.247051 3.635728 2.773647 3.416716 4.947175 6.469969 7.036200 7.456428 4.901407 4.255184 4.595165 2.541055 8.552533 8.905622 9.324449 1.412098 2.446245 0.000000 2.925775 4.242576 4.884649 4.368863 6.280944 7.816530 8.700619 8.343200 5.602643 6.147794 5.839184 3.821697 10.186162 9.883737 10.600345 2.451695 1.411823 2.832736 0.000000 2.926086 4.789286 4.181393 4.601463 6.320306 7.857479 8.432412 8.783542 6.147642 5.658789 5.892679 3.836930 9.955255 10.258292 10.704361 2.450105 2.830632 1.412493 2.462650 0.000000 1.967628 5.010709 5.035634 4.965303 6.865415 8.425970 9.155228 9.152039 6.418413 6.449792 6.397822 4.312467 10.675638 10.675441 11.261271 2.805733 2.428423 2.429844 1.409981 1.409648 0.000000 10.762765 4.095240 4.116638 4.630460 2.160356 1.114898 2.166587 2.159366 2.888358 2.676978 3.525519 4.539271 2.763974 2.767456 3.329719 6.016051 6.848170 6.805862 8.229654 8.194412 8.802506 0.000000 10.946845 5.279222 4.624291 4.220923 2.872867 2.188612 1.109656 2.797140 4.247268 3.677964 2.738275 4.968573 2.172576 3.356208 2.807288 6.359629 7.249553 7.007419 8.563203 8.358286 9.032953 3.088338 0.000000 10.825746 5.159748 4.015471 4.585020 2.811812 2.206526 1.106902 3.513515 4.308180 2.850022 3.267071 4.835000 2.184130 3.989811 3.508846 6.219199 7.327072 6.646716 8.615046 8.040747 8.905812 2.536269 1.779080 0.000000 10.832823 4.078084 5.197922 4.577952 2.829660 2.202856 3.510527 1.106675 2.602237 4.176623 3.682720 4.872885 3.983958 2.177573 3.511142 6.251795 6.609468 7.410002 8.004190 8.681534 8.919987 2.508264 3.817537 4.373645 0.000000 10.915542 4.653217 5.259450 4.183171 2.866745 2.192085 2.816449 1.110065 3.294268 4.356719 3.009783 4.961450 3.397595 2.181531 2.847619 6.346770 6.790282 7.420591 8.165826 8.700841 9.006757 3.085532 2.616684 3.827062 1.780050 0.000000 8.974097 2.085059 3.582334 3.742173 2.218375 2.781579 4.291979 3.106599 1.104892 2.852351 3.470929 3.260551 5.245583 4.335481 5.427491 4.489031 4.917041 5.589816 6.267475 6.811469 7.079428 2.660281 4.786690 4.624172 2.503606 3.713142 0.000000 8.567981 2.121607 3.822098 2.784803 2.216682 2.996359 4.346743 2.850301 1.105649 3.447421 2.648988 2.977932 5.441977 4.338236 5.371780 4.152575 4.325676 5.445549 5.706034 6.601170 6.688507 3.499160 4.414775 4.881796 2.319712 2.882662 1.809373 0.000000 8.989616 3.741754 2.077784 3.589461 2.224930 2.795636 2.859188 4.318194 3.469294 1.102534 2.873254 3.255453 4.162973 5.280390 5.309673 4.489456 5.735617 4.756639 6.938855 6.148844 7.091498 2.890937 3.361230 2.161383 4.766016 4.690559 3.825752 4.363026 0.000000 8.668491 2.776634 2.127391 3.816105 2.208828 2.949661 3.789975 4.257479 2.629277 1.107634 3.449805 2.965134 4.923229 5.302268 5.801430 4.166101 5.220455 4.670502 6.452378 6.012937 6.767432 2.620911 4.466760 3.454245 4.286533 4.869396 2.571625 3.719112 1.807676 0.000000 8.891788 3.591451 3.753754 2.083113 2.222006 2.837642 3.251949 2.996077 2.865125 3.476801 1.103652 3.273027 4.551343 4.363167 4.668459 4.484285 5.017409 5.455151 6.314665 6.670446 7.017609 3.885338 2.697164 3.762026 3.402230 2.362983 3.838313 2.602268 3.850776 4.359057 0.000000 8.574359 3.827240 2.798929 2.124987 2.215312 3.006387 2.889784 3.920086 3.452183 2.654896 1.105899 2.983742 4.396349 5.129617 5.077900 4.162314 5.131909 4.713007 6.344379 6.008634 6.696340 3.893359 2.435517 2.838231 4.505213 3.618140 4.360411 3.738631 2.615429 3.743190 1.807177 0.000000 13.183701 7.245314 6.466507 6.603091 4.776365 3.522412 2.186575 3.986721 6.088193 5.233800 5.126673 7.104603 1.106965 3.509889 2.191783 8.539681 9.521717 9.073373 10.853994 10.460708 11.256535 3.776123 2.498707 2.503913 5.032455 4.224841 6.260414 6.377042 4.648020 5.685251 5.142211 4.770109 0.000000 12.922397 6.546257 6.043073 6.513551 4.252649 2.833159 2.182361 3.393204 5.334081 4.613839 5.121676 6.703757 1.109849 2.831558 2.180950 8.184084 9.136123 8.795405 10.504459 10.207851 10.965568 2.572462 3.089767 2.510759 4.215958 4.078150 5.212539 5.763879 4.214324 4.735695 5.283385 5.039422 1.779222 0.000000 12.927012 6.072707 6.577622 6.506248 4.266615 2.842564 3.396900 2.179464 4.621715 5.206010 5.285491 6.724539 2.832703 1.110023 2.178215 8.202320 8.797612 9.163441 10.206533 10.525880 10.974244 2.584875 4.052730 4.243720 2.483470 3.092391 4.257628 4.691146 5.374079 5.154821 5.121005 5.725289 3.842937 2.665348 0.000000 13.173281 6.519920 7.254040 6.574717 4.781723 3.522650 3.973998 2.186051 5.030917 6.060486 5.376251 7.119955 3.510024 1.107042 2.191552 8.551086 8.967946 9.633616 10.361242 10.946655 11.252720 3.779986 4.172844 5.031908 2.506240 2.495324 4.925924 4.709184 6.295007 6.239695 4.851121 5.887155 4.355586 3.844346 1.778605 0.000000 14.299702 7.783889 7.763602 7.523296 5.529901 4.009090 3.513653 3.520665 6.364464 6.427701 6.081305 8.061896 2.191570 2.189801 1.106888 9.558762 10.280259 10.383192 11.679388 11.771167 12.342543 4.137923 3.821303 4.351285 4.345618 3.857223 6.310159 6.367172 6.221423 6.674082 5.768582 6.151046 2.539563 2.500340 2.492830 2.539096 0.000000 13.164436 6.995674 6.957741 6.297417 4.718975 3.435564 2.833386 2.852308 5.637085 5.821845 4.862110 7.090123 2.179613 2.181105 1.109801 8.531760 9.197503 9.381622 10.563631 10.725914 11.240824 4.035309 2.634535 3.827932 3.850326 2.688629 5.881018 5.484387 5.662545 6.328011 4.366093 4.905742 2.499027 3.092944 3.092091 2.499875 1.779828 0.000000 5.102310 2.622716 4.110545 3.065725 4.691821 6.121352 7.188148 6.408961 3.753307 4.985747 4.386272 2.709245 8.583154 7.941523 8.796557 2.171611 1.093591 3.433731 2.176592 3.924143 3.424103 6.573454 7.076060 7.321762 5.968645 6.235959 4.445907 3.651120 5.930205 5.288032 4.686920 5.177229 9.356970 8.919944 8.283453 8.328384 9.854418 8.775559 0.000000 5.104822 3.945351 2.383973 3.611415 4.782013 6.210859 6.599260 7.369049 5.034086 3.834162 4.506602 2.745911 8.089990 8.734685 9.012401 2.168908 3.432789 1.093085 3.925756 2.178781 3.425908 6.494627 6.627337 6.062593 7.448171 7.396579 5.681699 5.717305 4.120130 4.282540 5.481461 4.412583 8.529815 8.290393 8.957195 9.552535 10.041818 9.111507 4.329858 0.000000 3.026773 4.916758 5.866764 5.126560 7.041245 8.537439 9.496221 8.910454 6.211232 7.051829 6.591895 4.698162 10.952454 10.448756 11.250658 3.445011 2.181669 3.926127 1.093403 3.451676 2.180686 8.963980 9.329954 9.495844 8.484088 8.691683 6.836069 6.167217 7.895105 7.322212 6.938097 7.180372 11.657173 11.289628 10.787270 10.834021 12.322919 11.184382 2.516542 5.019153 0.000000 3.026896 5.736285 4.811906 5.474645 7.103573 8.603983 9.058887 9.629711 7.064134 6.287257 6.675779 4.720359 10.570931 11.068771 11.423741 3.443246 3.924105 2.181713 3.451593 1.093486 2.180125 8.907137 8.995861 8.559914 9.589610 9.565531 7.701417 7.583474 6.638126 6.628676 7.503717 6.650675 11.003747 10.798464 11.317027 11.808031 12.476667 11.454422 5.017617 2.519101 4.352287 0.000000 1.2025876 0.0739669 0.0722800 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= 244 244 244 244 244 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 14028 NPrTT= 70240 LenC2= 12263 LenP2D= 39097. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 253 RedAO= T EigKep= 8.33D-04 NBF= 253 NBsUse= 253 1.00D-06 EigRej= -1.00D+00 NBFU= 253 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= 242 242 242 242 243 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -897.874296994155 -897.974723639978 -0.100426645823 -898.249433097710 -0.274709457732 -898.251134108197 -0.001701010488 -898.255350153342 -0.004216045144 -898.255497218505 -0.000147065163 -898.255548066388 -0.000050847883 -898.255551993592 -0.000003927204 -898.255552064605 -0.000000071012 -898.255552091212 -0.000000026607 -898.255552092798 -0.000000001586 -898.255552093102 -0.000000000304 -898.255552093151 -0.000000000049 -898.255552093119 0.000000000032 -898.255552093 14 8.863266248517e+02 -5.511133380934e+03 2.015250755924e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 213697 IEndB= 213697 NGot= 498073600 MDV= 497940806 LenX= 497940806 LenY= 497876356 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. -2.64013527e+00 2.12817859e-02 -1.39100712e-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 35 8 8 8 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 0.027383068 -0.001485805 0.002229438 0.029010316 0.002142827 -0.000557553 0.023850016 -0.003483802 -0.001300926 0.025755141 -0.002203142 0.002810687 0.000316840 -0.000387773 0.000008232 0.002383651 -0.002363502 0.008477375 -0.010391399 -0.003407074 -0.003655762 -0.010640584 0.004990660 -0.001687163 -0.017512796 0.007583698 -0.001624818 -0.019060154 -0.005727114 -0.006490189 -0.017197212 -0.003899138 0.008774266 0.039346292 -0.001148738 0.003032083 -0.003656992 -0.001232947 -0.000587487 -0.003578092 0.000722890 0.000837517 -0.005415360 -0.000179530 0.000091662 -0.016859212 0.010981396 -0.003444849 -0.000508536 0.007027734 -0.001497168 -0.006452245 -0.006483356 0.000967297 0.007592098 0.009979909 -0.001521461 0.003936587 -0.012539755 0.002919238 -0.012467271 0.001321224 -0.001221648 -0.001635170 0.002247617 -0.007755298 0.005103890 -0.000928010 0.006798113 0.005528555 -0.004493110 -0.004189134 0.005430673 0.006052871 -0.001109315 0.004914583 -0.002646327 0.006376040 -0.004495149 0.000832805 -0.008289162 -0.006500224 0.003144553 0.005532837 -0.006352142 -0.006162725 0.002647241 -0.004646654 0.004036891 -0.007237892 -0.006592588 0.006136030 0.003526054 -0.006736840 -0.007226510 -0.000955343 -0.002447291 -0.006910077 0.000257041 -0.002980043 0.001684449 -0.007415026 -0.002887655 0.002571890 -0.007244249 -0.002698422 0.005593396 0.003970084 -0.007579995 -0.000347967 0.000660794 0.001510299 -0.002253100 0.007762913 -0.006614482 0.001656008 -0.000819136 -0.003924107 -0.002821332 0.000307393 0.004178300 0.003354445 -0.000417286 0.003590307 -0.003730460 0.001034558 0.039346292 0.008197121 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -898.276787045115 -898.276837759231 -0.000050714116 -898.276837823837 -0.000000064606 -898.276837939904 -0.000000116067 -898.276837988812 -0.000000048908 -898.276837990049 -0.000000001237 -898.276837990049 0.000000000000 -898.276837990070 -0.000000000020 -898.276837990 8 8.849334926264e+02 -5.453864917198e+03 1.987563580750e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 213697 IEndB= 213697 NGot= 498073600 MDV= 497940806 LenX= 497940806 LenY= 497876356 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 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 -18.780240 -18.777743 -18.774956 -10.052528 -9.960124 -9.958508 -9.956680 -9.954882 -9.939403 -9.924986 -9.920545 -9.916483 -9.916405 -9.913179 -9.912381 -9.906429 -9.906214 -9.902204 -9.902088 -9.899698 -1.013131 -0.919531 -0.913903 -0.799508 -0.785349 -0.754550 -0.739502 -0.690635 -0.685521 -0.681654 -0.663766 -0.629402 -0.626675 -0.605932 -0.560104 -0.554866 -0.553274 -0.537437 -0.509773 -0.496213 -0.475458 -0.474242 -0.447546 -0.442712 -0.425738 -0.423835 -0.409298 -0.407607 -0.405050 -0.399040 -0.395363 -0.384475 -0.382104 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0.482797 0.489004 0.494991 0.502168 0.515333 0.519023 0.523888 0.535405 0.545246 0.596574 0.608686 0.637250 0.642432 0.655251 0.662836 0.684990 0.687221 0.706125 0.742758 0.754104 0.762129 0.770696 0.815170 0.823897 0.845445 0.859105 0.885803 0.898927 0.916339 0.919632 0.922415 0.936149 0.941139 0.956603 0.961914 0.977066 0.977648 0.995669 1.008543 1.026178 1.053420 1.056992 1.077563 1.080944 1.099346 1.111145 1.120923 1.127825 1.151035 1.156735 1.161945 1.170342 1.178723 1.192813 1.207128 1.229278 1.233720 1.239464 1.258846 1.269267 1.320560 1.326110 1.349213 1.375642 1.382837 1.458309 1.481400 1.535024 1.738578 1.796161 2.005603 7.496723 22.312561 22.458974 22.508186 22.543828 22.566515 22.575368 22.588358 22.596664 22.607768 22.613371 22.657807 22.666952 22.669962 22.689093 22.699593 22.710740 22.779580 41.538615 41.569318 41.655868 29.115734 29.115934 29.116162 15.961470 15.957436 15.957531 15.957556 15.957554 15.957056 15.958143 15.952191 15.954592 15.954890 15.954211 15.954206 15.957345 15.957402 15.958128 15.958130 15.958421 2.188340 2.679231 2.681756 1.392223 1.351391 1.209496 1.148119 1.436994 1.614791 1.392296 1.553996 1.611909 1.614405 1.777964 1.416950 1.466148 1.525287 1.494609 1.157624 1.166757 1.470365 1.511635 1.121922 1.445186 1.227266 1.235217 1.347382 1.342103 1.256712 1.050548 1.251708 1.335837 1.238782 1.260293 1.358506 1.339161 1.429855 1.220776 1.109440 1.392445 1.458801 1.490601 1.401874 1.176249 1.741641 1.907827 1.606162 1.306451 1.043001 1.503331 1.359983 0.762212 1.421513 1.916068 2.215719 1.228271 2.487525 1.565294 1.407429 1.424632 1.958154 1.996248 0.425025 1.345273 0.966399 0.454770 1.164432 1.158934 1.272851 1.415106 1.234634 1.367679 1.222951 1.296359 1.394664 1.259575 1.508073 1.359290 1.773869 1.788576 1.420749 1.405595 1.546660 1.753772 1.774919 1.610430 1.317335 1.325744 1.457092 1.490391 1.400644 1.443470 1.408951 1.535437 1.399280 1.378871 1.294599 1.181056 1.417324 1.787068 1.395212 1.390092 1.669989 1.669724 1.581481 1.800495 1.474844 1.762914 1.491130 1.701674 1.369123 1.787896 1.334459 1.552208 1.578361 1.465895 1.489659 1.465532 1.595527 1.606377 1.665347 1.458779 2.084112 1.549688 1.465064 1.905866 2.550691 1.726839 1.898362 1.894590 1.570945 1.956499 2.022443 2.025074 2.054189 2.103461 1.884718 2.082839 1.686939 1.280647 2.327792 2.156386 2.223286 2.103314 1.732616 2.057358 2.035197 2.246561 1.826905 1.966487 2.411500 3.265918 1.743656 2.322929 2.192322 2.104675 2.144482 1.812312 2.103658 2.050655 2.140569 2.088465 2.196570 2.678476 2.560209 2.882869 2.832374 2.811915 2.851418 2.985384 2.874025 2.998575 3.018594 2.911402 3.016747 3.063379 2.921517 2.951338 2.930934 2.925575 3.074451 3.075565 3.066807 2.707957 2.753175 2.706981 2.776688 2.699484 2.944519 2.740226 2.707152 2.807910 2.719034 2.735570 2.677120 2.789135 2.884192 2.922794 2.788777 2.861735 2.960400 2.948239 2.915123 3.279407 2.777867 2.890555 2.971555 2.992878 3.252147 5.234603 5.422721 5.580107 3.368279 57.401435 57.410371 57.410223 57.408994 57.407410 57.403485 57.398744 57.403264 57.407773 57.403727 57.375058 57.386690 57.392040 57.390513 57.397105 57.390526 57.383406 105.841498 105.839479 105.843635 8.849334926264D+02 PT17445.300S 2017-09-21T07:43:00.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Br O O O 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 0.017880 -0.222815 -0.191580 -0.196140 0.183381 -0.107618 -0.490488 -0.492959 -0.367902 -0.361412 -0.371823 0.057065 -0.431021 -0.431215 -0.394634 0.446120 -0.423359 -0.330668 -0.164494 -0.181291 -0.239480 0.221321 0.212202 0.215148 0.216456 0.212839 0.217281 0.234228 0.228452 0.216053 0.228389 0.227838 0.209583 0.200769 0.200833 0.209589 0.208707 0.197342 0.280278 0.259190 0.249133 0.248818 0.00000 -9.95851 -9.95668 -9.95488 -9.93940 -9.92499 -9.92055 -9.91648 -9.91641 -9.91318 -9.91238 -9.90643 -9.90621 -9.90220 -9.90209 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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 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4PZ 5PX 5PY 5PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.21387 0.78261 0.93629 1.37105 1.35314 0.18148 0.54597 0.55581 0.00864 0.02917 0.02237 1.13244 0.85921 0.94910 0.92123 1.00739 1.12348 1.26746 0.25499 0.30366 0.41591 1.13241 0.85923 0.94600 0.92290 1.01962 1.13097 1.25501 0.26252 0.32781 0.39312 1.13247 0.85919 0.95233 0.91672 0.99630 1.33015 1.06380 0.24615 0.45501 0.27603 1.17432 0.81388 0.71868 0.52827 0.88236 0.85333 0.85400 0.09689 -0.04964 -0.03782 1.17434 0.81398 0.71563 0.64563 0.84029 0.86762 0.90008 0.00166 0.00212 0.11503 1.17429 0.81418 0.72029 0.64873 0.87135 0.88080 0.90668 0.09047 0.14956 0.20071 1.17429 0.81418 0.71958 0.65183 0.87072 0.88551 0.90206 0.08534 0.16455 0.20286 1.17442 0.81403 0.74025 0.65306 0.69921 0.91443 0.96496 0.05942 0.11190 0.22413 1.17442 0.81401 0.73991 0.64677 0.70175 0.94812 0.92758 0.06171 0.17329 0.15920 1.17441 0.81403 0.74030 0.64613 0.70377 0.95920 0.91799 0.06372 0.22135 0.11236 1.17468 0.81365 0.76956 0.49436 0.92548 0.73159 0.73486 0.02924 0.10892 0.08444 1.17430 0.81423 0.72167 0.63520 0.85663 0.89255 0.90491 0.08394 0.14086 0.18749 1.17430 0.81423 0.72178 0.63465 0.85645 0.88829 0.90919 0.08578 0.13289 0.19357 1.17430 0.81428 0.72335 0.62188 0.90406 0.85222 0.89764 0.16079 0.05627 0.18194 1.17430 0.81381 0.75403 0.43534 0.88485 0.92099 0.81124 -0.16146 -0.19978 0.17828 1.17439 0.81396 0.75627 0.55181 0.91992 0.92756 0.76160 0.05869 0.15670 0.21182 1.17439 0.81397 0.75418 0.56930 0.91717 0.92984 0.76461 0.04757 0.20012 0.22560 1.17438 0.81408 0.75464 0.51931 0.91617 0.91399 0.78714 -0.02711 0.11279 0.22377 1.17438 0.81407 0.75412 0.52154 0.92003 0.91269 0.78444 -0.00604 0.09340 0.21032 1.17456 0.81399 0.75156 0.65786 0.75043 0.93908 0.82588 -0.01264 0.05699 0.24712 0.51358 0.30038 0.51450 0.28040 0.51678 0.28278 0.51793 0.26325 0.51362 0.28910 0.51525 0.26117 0.51585 0.25422 0.51670 0.26006 0.51397 0.26361 0.51607 0.25935 0.51584 0.25249 0.51467 0.28018 0.51324 0.29177 0.51320 0.29215 0.51467 0.27992 0.51493 0.28032 0.51318 0.29354 0.51176 0.22839 0.51110 0.21290 0.51262 0.23705 0.51264 0.23696 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 Br O O O 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 -0.000391 -0.234878 -0.249604 -0.228139 0.165726 -0.076381 -0.457050 -0.470911 -0.355813 -0.346758 -0.353251 0.133218 -0.411765 -0.411126 -0.386742 0.388388 -0.332732 -0.396758 -0.189161 -0.178956 -0.204829 0.186038 0.205101 0.200443 0.218818 0.197280 0.223586 0.229928 0.223242 0.222420 0.224582 0.231667 0.205156 0.194984 0.194645 0.205415 0.204748 0.193279 0.259850 0.276006 0.250327 0.250400 0.00000 -2.71196274e+00 -2.04626247e-03 -1.20314472e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.8931 -0.0052 -0.3058 6.8999 -139.9295 -128.7845 -137.5582 -0.3837 0.1044 3.0151 -4.5055 6.6396 -2.1341 -0.3837 0.1044 3.0151 -298.1847 3.5348 -15.4549 -37.4697 -1.6770 -7.2103 -74.4631 1.1286 -0.6960 12.1079 -14207.2777 -896.3337 -508.9890 -35.3260 -60.6739 -18.1549 -25.6373 -47.8833 -45.4454 -2327.4324 -2407.2481 -242.1736 36.8663 -10.3094 -5.5107 0 -898.276838 6.507E-9 4.155E-6 -3.349705,4.9363876,-1.5866825,-0.2853,0.0776153,2.2416817 C01 [X(C17H21Br1O3)] -2.7119627 -0.0020463 -0.1203145 @ 0.000000655 0.000006015 -0.000011871 0.000001365 -0.000003628 -0.000001032 -0.000004496 -0.000007642 -0.000006446 0.000000276 -0.000000469 -0.000007565 -0.000001580 -0.000000413 0.000000785 -0.000000418 -0.000000854 0.000003424 0.000000495 -0.000002315 0.000003916 0.000000092 -0.000002276 0.000003528 -0.000006078 0.000000746 0.000001276 0.000001590 0.000000324 -0.000000486 0.000004882 0.000000555 0.000001094 0.000001224 0.000016012 0.000003961 0.000000986 -0.000003135 0.000006424 -0.000000981 -0.000003127 0.000006147 0.000000908 -0.000003979 0.000007523 -0.000000864 0.000001852 -0.000004642 -0.000001152 0.000002540 -0.000006683 0.000002336 0.000002765 -0.000006468 0.000000903 0.000003970 -0.000008046 -0.000000657 0.000003424 -0.000008267 -0.000000267 0.000005942 -0.000008827 -0.000001931 -0.000001791 0.000003127 0.000003207 -0.000001807 0.000003993 0.000001055 -0.000001672 0.000003727 -0.000001718 -0.000001641 0.000003354 0.000001169 -0.000001720 0.000003554 -0.000003770 -0.000000696 0.000000075 -0.000000578 0.000000208 -0.000000639 -0.000000039 -0.000000467 0.000000932 -0.000003337 -0.000000011 0.000000071 0.000002383 -0.000000105 0.000000234 0.000002655 -0.000000172 0.000000124 0.000002248 -0.000003422 0.000007016 -0.000000639 -0.000003456 0.000006554 -0.000002338 -0.000003560 0.000006477 -0.000000770 -0.000003530 0.000006650 0.000000667 -0.000004413 0.000008723 0.000002621 -0.000003345 0.000006916 -0.000000652 0.000002823 -0.000005163 0.000000093 0.000002908 -0.000004865 -0.000000622 0.000004663 -0.000009271 0.000001074 0.000004898 -0.000009334 332.08409999999975 AuxInfo=1/0/N:15,13,14,7,8,17,18,19,20,9,10,11,6,16,21,5,12,1,2,3,4/E:(2,3)(4,5)(6,7)(8,9)(10,11,12)(19,20,21)/CRV:6.3,7.3,8.3,9.3,14.3,15.3/rA:42BrOOOCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s2s5;s3s5;s4s5;s2s3s4;s7;s8;s13s14;s12;s16;s16;s17;s18;s1s19s20;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000175732 EM64L-G09RevD.01 21-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C17H21BrO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 332.08409999999975 0 1 AuxInfo=1/0/N:15,13,14,7,8,17,18,19,20,9,10,11,6,16,21,5,12,1,2,3,4/E:(2,3)(4,5)(6,7)(8,9)(10,11,12)(19,20,21)/CRV:6.3,7.3,8.3,9.3,14.3,15.3/rA:42BrOOOCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s2s5;s3s5;s4s5;s2s3s4;s7;s8;s13s14;s12;s16;s16;s17;s18;s1s19s20;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4672.inp" -scrdir="/scratch/" chk=000175732-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 000175732 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 79 16 16 16 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 78.9183361 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 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 3 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000351 0.000083 0.046945 0.013993 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.229967e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1683.0910052362 253 583 253 77 77 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 42 42 42 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 0 332.08409999999975 AuxInfo=1/0/N:15,13,14,7,8,17,18,19,20,9,10,11,6,16,21,5,12,1,2,3,4/E:(2,3)(4,5)(6,7)(8,9)(10,11,12)(19,20,21)/CRV:6.3,7.3,8.3,9.3,14.3,15.3/rA:42BrOOOCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s2s5;s3s5;s4s5;s2s3s4;s7;s8;s13s14;s12;s16;s16;s17;s18;s1s19s20;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.925366 0.000000 6.953741 2.388749 0.000000 6.869815 2.387990 2.392379 0.000000 8.832392 2.478854 2.478425 2.471513 0.000000 10.392955 3.866100 3.864376 3.881735 1.560604 0.000000 11.101444 5.074057 4.421803 4.506212 2.598250 1.555208 0.000000 11.093874 4.459151 5.081261 4.488306 2.603761 1.555512 2.540137 0.000000 8.347679 1.493410 2.967361 2.665451 1.554913 2.591946 3.977554 2.990392 0.000000 8.387013 2.665986 1.491536 2.965495 1.554934 2.580925 3.207720 3.960880 2.474297 0.000000 8.318681 2.974200 2.678919 1.495297 1.552322 2.614552 3.055339 3.305279 2.480342 2.483112 0.000000 6.279979 1.465384 1.460297 1.474967 2.554455 4.114561 4.942834 4.955015 2.417229 2.409557 2.428441 0.000000 12.628263 6.393269 5.883747 6.001969 3.965576 2.564725 1.546933 2.981618 5.155368 4.561147 4.535973 6.423924 0.000000 12.624089 5.920784 6.399918 5.986155 3.971200 2.566384 2.973169 1.548219 4.440571 5.126210 4.704323 6.435885 2.547154 0.000000 13.214516 6.772186 6.748915 6.420757 4.487919 3.010943 2.551996 2.562777 5.372511 5.464662 4.978692 6.997359 1.546261 1.545795 0.000000 4.773361 2.432956 2.440943 2.428453 4.061579 5.621834 6.402034 6.410219 3.737962 3.742983 3.742415 1.507330 7.903669 7.912960 8.487045 0.000000 4.245599 2.882851 3.744962 3.098757 4.897308 6.420818 7.353848 6.936299 4.202646 4.882774 4.527178 2.517775 8.818957 8.474869 9.206181 1.413418 0.000000 4.247051 3.635728 2.773646 3.416716 4.947174 6.469968 7.036200 7.456427 4.901406 4.255183 4.595164 2.541055 8.552533 8.905622 9.324449 1.412098 2.446245 0.000000 2.925775 4.242576 4.884648 4.368863 6.280944 7.816531 8.700619 8.343200 5.602643 6.147793 5.839184 3.821697 10.186163 9.883738 10.600345 2.451696 1.411823 2.832736 0.000000 2.926086 4.789286 4.181393 4.601463 6.320306 7.857480 8.432412 8.783542 6.147642 5.658789 5.892679 3.836931 9.955256 10.258292 10.704361 2.450106 2.830631 1.412494 2.462649 0.000000 1.967628 5.010709 5.035634 4.965303 6.865415 8.425970 9.155228 9.152039 6.418413 6.449792 6.397822 4.312467 10.675638 10.675442 11.261271 2.805733 2.428422 2.429844 1.409981 1.409647 0.000000 10.762765 4.095241 4.116638 4.630461 2.160357 1.114899 2.166587 2.159366 2.888359 2.676979 3.525519 4.539270 2.763974 2.767456 3.329719 6.016051 6.848170 6.805861 8.229654 8.194412 8.802506 0.000000 10.946844 5.279222 4.624290 4.220923 2.872867 2.188612 1.109656 2.797140 4.247268 3.677964 2.738275 4.968572 2.172577 3.356209 2.807288 6.359628 7.249552 7.007418 8.563203 8.358286 9.032953 3.088338 0.000000 10.825746 5.159748 4.015471 4.585019 2.811812 2.206527 1.106902 3.513515 4.308179 2.850022 3.267071 4.834999 2.184131 3.989812 3.508846 6.219198 7.327071 6.646715 8.615046 8.040747 8.905812 2.536269 1.779080 0.000000 10.832823 4.078084 5.197922 4.577952 2.829660 2.202855 3.510527 1.106674 2.602237 4.176623 3.682721 4.872885 3.983959 2.177573 3.511142 6.251795 6.609468 7.410001 8.004190 8.681534 8.919987 2.508264 3.817537 4.373644 0.000000 10.915543 4.653217 5.259450 4.183170 2.866745 2.192084 2.816449 1.110065 3.294268 4.356718 3.009783 4.961449 3.397595 2.181531 2.847618 6.346769 6.790282 7.420590 8.165827 8.700841 9.006757 3.085531 2.616683 3.827061 1.780050 0.000000 8.974097 2.085059 3.582334 3.742173 2.218375 2.781579 4.291979 3.106599 1.104893 2.852352 3.470930 3.260551 5.245583 4.335481 5.427491 4.489031 4.917042 5.589816 6.267476 6.811470 7.079428 2.660281 4.786690 4.624172 2.503606 3.713142 0.000000 8.567982 2.121607 3.822097 2.784803 2.216682 2.996358 4.346743 2.850300 1.105648 3.447420 2.648989 2.977931 5.441977 4.338235 5.371780 4.152575 4.325677 5.445549 5.706035 6.601171 6.688507 3.499160 4.414775 4.881795 2.319711 2.882662 1.809373 0.000000 8.989616 3.741753 2.077783 3.589461 2.224930 2.795637 2.859188 4.318194 3.469294 1.102534 2.873254 3.255452 4.162973 5.280391 5.309673 4.489456 5.735616 4.756638 6.938855 6.148844 7.091497 2.890937 3.361230 2.161383 4.766016 4.690559 3.825752 4.363025 0.000000 8.668491 2.776634 2.127391 3.816105 2.208828 2.949662 3.789976 4.257479 2.629278 1.107634 3.449806 2.965134 4.923230 5.302269 5.801431 4.166101 5.220455 4.670502 6.452378 6.012937 6.767432 2.620911 4.466761 3.454245 4.286533 4.869396 2.571625 3.719112 1.807676 0.000000 8.891789 3.591451 3.753754 2.083113 2.222006 2.837642 3.251948 2.996076 2.865125 3.476801 1.103652 3.273027 4.551343 4.363167 4.668458 4.484285 5.017410 5.455151 6.314666 6.670446 7.017610 3.885338 2.697163 3.762025 3.402230 2.362983 3.838314 2.602268 3.850776 4.359058 0.000000 8.574359 3.827240 2.798929 2.124987 2.215312 3.006388 2.889784 3.920087 3.452183 2.654896 1.105899 2.983741 4.396350 5.129618 5.077900 4.162314 5.131908 4.713007 6.344379 6.008634 6.696339 3.893359 2.435517 2.838231 4.505213 3.618140 4.360412 3.738631 2.615429 3.743190 1.807177 0.000000 13.183702 7.245314 6.466507 6.603091 4.776366 3.522413 2.186575 3.986722 6.088193 5.233800 5.126673 7.104603 1.106965 3.509889 2.191784 8.539681 9.521717 9.073372 10.853994 10.460708 11.256535 3.776123 2.498707 2.503913 5.032456 4.224841 6.260414 6.377042 4.648020 5.685252 5.142210 4.770109 0.000000 12.922398 6.546257 6.043073 6.513551 4.252650 2.833159 2.182362 3.393205 5.334081 4.613839 5.121677 6.703757 1.109849 2.831559 2.180951 8.184084 9.136123 8.795404 10.504459 10.207852 10.965568 2.572462 3.089767 2.510760 4.215958 4.078150 5.212539 5.763879 4.214324 4.735696 5.283384 5.039422 1.779222 0.000000 12.927013 6.072708 6.577622 6.506248 4.266616 2.842564 3.396900 2.179465 4.621715 5.206011 5.285492 6.724539 2.832704 1.110023 2.178215 8.202320 8.797613 9.163441 10.206534 10.525881 10.974245 2.584875 4.052730 4.243720 2.483471 3.092391 4.257628 4.691146 5.374079 5.154821 5.121005 5.725289 3.842937 2.665348 0.000000 13.173282 6.519920 7.254040 6.574717 4.781723 3.522650 3.973998 2.186051 5.030917 6.060487 5.376252 7.119954 3.510024 1.107042 2.191552 8.551086 8.967946 9.633615 10.361242 10.946655 11.252720 3.779986 4.172844 5.031908 2.506240 2.495324 4.925924 4.709184 6.295007 6.239695 4.851121 5.887156 4.355586 3.844347 1.778606 0.000000 14.299703 7.783889 7.763602 7.523296 5.529902 4.009089 3.513653 3.520666 6.364463 6.427701 6.081306 8.061896 2.191570 2.189801 1.106889 9.558762 10.280259 10.383191 11.679388 11.771168 12.342543 4.137922 3.821303 4.351286 4.345618 3.857223 6.310158 6.367172 6.221423 6.674083 5.768582 6.151046 2.539564 2.500340 2.492829 2.539095 0.000000 13.164436 6.995674 6.957741 6.297417 4.718975 3.435564 2.833386 2.852309 5.637085 5.821846 4.862111 7.090123 2.179614 2.181106 1.109801 8.531760 9.197503 9.381622 10.563632 10.725915 11.240825 4.035309 2.634536 3.827932 3.850327 2.688629 5.881018 5.484387 5.662545 6.328012 4.366093 4.905743 2.499028 3.092945 3.092091 2.499875 1.779828 0.000000 5.102310 2.622716 4.110545 3.065725 4.691820 6.121352 7.188148 6.408960 3.753307 4.985747 4.386272 2.709245 8.583154 7.941523 8.796557 2.171611 1.093592 3.433732 2.176592 3.924144 3.424103 6.573454 7.076059 7.321762 5.968645 6.235959 4.445907 3.651120 5.930205 5.288032 4.686920 5.177229 9.356970 8.919944 8.283454 8.328384 9.854418 8.775559 0.000000 5.104822 3.945350 2.383972 3.611414 4.782012 6.210859 6.599259 7.369048 5.034085 3.834161 4.506601 2.745911 8.089990 8.734685 9.012400 2.168908 3.432788 1.093085 3.925756 2.178782 3.425908 6.494627 6.627335 6.062592 7.448170 7.396578 5.681699 5.717304 4.120129 4.282539 5.481461 4.412582 8.529814 8.290393 8.957195 9.552534 10.041817 9.111507 4.329858 0.000000 3.026773 4.916758 5.866764 5.126560 7.041245 8.537439 9.496221 8.910454 6.211232 7.051828 6.591895 4.698162 10.952454 10.448756 11.250658 3.445011 2.181669 3.926127 1.093403 3.451676 2.180686 8.963980 9.329953 9.495844 8.484087 8.691683 6.836069 6.167218 7.895105 7.322212 6.938098 7.180372 11.657174 11.289628 10.787270 10.834021 12.322919 11.184382 2.516543 5.019153 0.000000 3.026896 5.736285 4.811906 5.474646 7.103573 8.603984 9.058887 9.629711 7.064134 6.287257 6.675779 4.720360 10.570931 11.068772 11.423741 3.443246 3.924104 2.181713 3.451592 1.093486 2.180124 8.907138 8.995861 8.559914 9.589610 9.565531 7.701417 7.583475 6.638126 6.628676 7.503717 6.650675 11.003747 10.798465 11.317028 11.808032 12.476667 11.454423 5.017617 2.519102 4.352287 0.000000 C17H21BrO3 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 0 332.08409999999975 AuxInfo=1/0/N:15,13,14,7,8,17,18,19,20,9,10,11,6,16,21,5,12,1,2,3,4/E:(2,3)(4,5)(6,7)(8,9)(10,11,12)(19,20,21)/CRV:6.3,7.3,8.3,9.3,14.3,15.3/rA:42BrOOOCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s2s5;s3s5;s4s5;s2s3s4;s7;s8;s13s14;s12;s16;s16;s17;s18;s1s19s20;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2025877 0.0739669 0.0722799 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= 14028 NPrTT= 70240 LenC2= 12263 LenP2D= 39097. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 253 RedAO= T EigKep= 8.33D-04 NBF= 253 NBsUse= 253 1.00D-06 EigRej= -1.00D+00 NBFU= 253 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= 242 243 243 243 243 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -897.930515889151 -898.013352730666 -0.082836841514 -898.268479760819 -0.255127030154 -898.270785330708 -0.002305569889 -898.276522427165 -0.005737096457 -898.276704910747 -0.000182483582 -898.276752878285 -0.000047967537 -898.276758240161 -0.000005361876 -898.276758378156 -0.000000137996 -898.276758435562 -0.000000057406 -898.276758438425 -0.000000002863 -898.276758438946 -0.000000000521 -898.276758439005 -0.000000000059 -898.276758439031 -0.000000000025 -898.276758439 14 8.849338399687e+02 -5.453865223658e+03 1.987563620015e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 214117 IEndB= 214117 NGot= 402653184 MDV= 402519970 LenX= 402519970 LenY= 402455520 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. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 402652507 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= 770000000 NMat= 129 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= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.36D-14 1.00D-09 XBig12= 3.68D+02 1.08D+01. AX will form 129 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.36D-14 1.00D-09 XBig12= 7.00D+01 2.15D+00. 126 vectors produced by pass 2 Test12= 1.36D-14 1.00D-09 XBig12= 5.61D-01 1.47D-01. 126 vectors produced by pass 3 Test12= 1.36D-14 1.00D-09 XBig12= 6.30D-04 4.24D-03. 76 vectors produced by pass 4 Test12= 1.36D-14 1.00D-09 XBig12= 1.26D-07 6.16D-05. 6 vectors produced by pass 5 Test12= 1.36D-14 1.00D-09 XBig12= 1.67D-11 4.31D-07. 2 vectors produced by pass 6 Test12= 1.36D-14 1.00D-09 XBig12= 5.10D-15 5.27D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 591 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 312.240 -0.075 173.639 -3.157 -3.092 127.798 436.556 0.029 333.076 -11.584 -11.642 227.906 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5907.900S 2017-09-21T08:08:00.000+02:00 -18.78024 -18.77774 -18.77494 -10.05252 -9.96013 -9.95851 -9.95667 -9.95487 -9.93939 -9.92498 -9.92056 -9.91649 -9.91641 -9.91318 -9.91239 -9.90642 -9.90622 -9.90220 -9.90209 -9.89970 -1.01313 -0.91953 -0.91390 -0.79951 -0.78535 -0.75455 -0.73950 -0.69064 -0.68553 -0.68165 -0.66377 -0.62940 -0.62667 -0.60593 -0.56011 -0.55487 -0.55327 -0.53743 -0.50977 -0.49621 -0.47546 -0.47424 -0.44754 -0.44271 -0.42574 -0.42383 -0.40930 -0.40761 -0.40505 -0.39904 -0.39536 -0.38448 -0.38211 -0.36901 -0.36041 -0.35845 -0.35146 -0.34378 -0.33977 -0.33881 -0.32383 -0.31825 -0.31343 -0.31058 -0.30660 -0.29936 -0.29294 -0.28379 -0.27286 -0.27100 -0.26910 -0.24927 -0.23386 -0.23093 -0.23018 -0.21381 -0.21096 -0.05052 -0.04309 -0.04146 0.03452 0.04521 0.04947 0.05033 0.06130 0.06346 0.06666 0.07443 0.08554 0.08969 0.09266 0.09868 0.09985 0.10321 0.10833 0.11226 0.11589 0.12250 0.12923 0.14427 0.14740 0.15436 0.15520 0.15827 0.16391 0.16644 0.16931 0.17254 0.17516 0.18110 0.18755 0.18939 0.19437 0.19620 0.19964 0.20461 0.21261 0.21350 0.22056 0.23282 0.23746 0.24529 0.25078 0.25624 0.26826 0.28142 0.28772 0.29007 0.29469 0.29855 0.30001 0.31247 0.31513 0.32499 0.32994 0.33488 0.34027 0.34754 0.34849 0.35112 0.35356 0.35753 0.36516 0.37067 0.37964 0.38879 0.39312 0.39602 0.40545 0.40733 0.41538 0.41752 0.42122 0.42786 0.42900 0.43314 0.43700 0.44177 0.44878 0.46416 0.47162 0.48280 0.48900 0.49498 0.50218 0.51531 0.51903 0.52394 0.53539 0.54523 0.59660 0.60869 0.63724 0.64243 0.65527 0.66288 0.68503 0.68726 0.70613 0.74276 0.75413 0.76213 0.77072 0.81517 0.82390 0.84544 0.85911 0.88582 0.89895 0.91634 0.91964 0.92241 0.93615 0.94115 0.95660 0.96192 0.97706 0.97766 0.99568 1.00853 1.02618 1.05343 1.05700 1.07755 1.08093 1.09933 1.11115 1.12092 1.12776 1.15103 1.15672 1.16196 1.17034 1.17871 1.19282 1.20713 1.22928 1.23371 1.23946 1.25884 1.26929 1.32055 1.32612 1.34921 1.37565 1.38286 1.45832 1.48141 1.53503 1.73855 1.79617 2.00561 7.49678 22.31256 22.45898 22.50819 22.54384 22.56651 22.57537 22.58837 22.59666 22.60777 22.61338 22.65781 22.66695 22.66996 22.68910 22.69959 22.71075 22.77957 41.53863 41.56932 41.65587 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 Br O O O 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 -0.000375 -0.234976 -0.249592 -0.228142 0.166852 -0.077128 -0.456777 -0.470816 -0.355905 -0.347146 -0.353624 0.133241 -0.411712 -0.411097 -0.386797 0.388290 -0.332872 -0.396543 -0.189143 -0.178956 -0.204800 0.186151 0.205048 0.200406 0.218810 0.197265 0.223556 0.229919 0.223279 0.222438 0.224588 0.231655 0.205143 0.194979 0.194647 0.205421 0.204739 0.193301 0.259908 0.276010 0.250333 0.250420 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 Br O O O C C C C C C C C C C C C C C C C C -0.000375 -0.234976 -0.249592 -0.228142 0.166852 0.109023 -0.051322 -0.054741 0.097570 0.098571 0.102619 0.133241 -0.011590 -0.011029 0.011243 0.388290 -0.072964 -0.120532 0.061190 0.071464 -0.204800 0.00000 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