Gaussian 09 GINC-KIMIK2104 CBGUSER 000030178 EM64L-G09RevD.01 30-Apr-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 332.22499999999974 0 1 AuxInfo=1/0/N:26,18,19,13,14,15,16,9,10,11,12,24,23,25,7,8,17,21,22,20,5,6,4,2,3,1/E:(2,3)(4,5,6,7)(8,9,10,11)(15,16)(18,19)(21,22)(24,25)/CRV:14.3,18.3,19.3,20.3,23.1,24.1,25.1,26.1/rA:56O1O1O1O1NNCCCCCCCCCCCCCC3C3C3CCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s7;s7;s8;s8;s9;s10;s11;s12;;s13s14;s15s16;s1s5s6;s2s5s17;s3s6s17;s17;s23;s4s24;s25;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s19;s23;s23;s24;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23785.inp" -scrdir="/scratch/" chk=000030178.chk nprocshared=8 mem=21GB #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 000030178 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R55 R56 R57 R58 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 18 18 19 19 23 23 23 24 24 24 25 26 26 26 20 21 22 25 7 20 21 8 20 22 9 10 27 11 12 28 13 29 30 14 31 32 15 33 34 16 35 36 18 37 38 18 39 40 19 41 42 19 43 44 21 22 23 45 46 47 48 49 24 50 51 25 52 53 26 54 55 56 1.236 1.232 1.2319 1.2301 1.443 1.4138 1.3985 1.4431 1.4143 1.3985 1.531 1.5306 1.0966 1.5309 1.5306 1.0966 1.5265 1.0946 1.0973 1.5265 1.0976 1.0922 1.5265 1.0925 1.0974 1.5265 1.0974 1.0948 1.526 1.0959 1.097 1.526 1.097 1.096 1.526 1.096 1.0971 1.526 1.0971 1.0959 1.5045 1.5047 1.5269 1.0985 1.0958 1.0971 1.0959 1.0971 1.5229 1.0979 1.0984 1.5185 1.0952 1.0936 1.5069 1.0928 1.0927 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 7 7 20 8 8 20 5 5 5 9 9 10 6 6 6 11 11 12 7 7 7 13 13 29 7 7 7 14 14 31 8 8 8 15 15 33 8 8 8 16 16 35 9 9 9 18 18 37 10 10 10 18 18 39 11 11 11 19 19 41 12 12 12 19 19 43 21 21 21 22 22 23 13 13 13 14 14 46 15 15 15 16 16 48 1 1 5 2 2 5 3 3 6 17 17 17 24 24 50 23 23 23 25 25 52 4 4 24 25 25 25 54 54 55 5 5 5 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 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 26 26 26 20 21 21 20 22 22 9 10 27 10 27 27 11 12 28 12 28 28 13 29 30 29 30 30 14 31 32 31 32 32 15 33 34 33 34 34 16 35 36 35 36 36 18 37 38 37 38 38 18 39 40 39 40 40 19 41 42 41 42 42 19 43 44 43 44 44 22 23 45 23 45 45 14 46 47 46 47 47 16 48 49 48 49 49 5 6 6 5 17 17 6 17 17 24 50 51 50 51 51 25 52 53 52 53 53 24 26 26 54 55 56 55 56 56 116.649 117.7391 125.4647 116.4614 117.8887 125.5378 110.7296 110.5187 110.4166 111.3413 106.7918 106.9095 110.7314 110.5152 110.5017 111.3474 106.8283 106.7822 111.5999 112.4052 109.6587 107.744 109.2546 105.9813 111.6281 109.5024 113.6648 109.0697 106.9121 105.8156 111.6038 113.5375 109.5098 107.012 109.1007 105.837 111.6296 109.6526 112.4332 109.2 107.7704 105.9526 111.6258 109.7019 109.4183 109.6883 109.4178 106.8703 111.6561 109.3907 109.7514 109.3811 109.7153 106.8238 111.6252 109.7503 109.4121 109.7086 109.391 106.8332 111.6629 109.3962 109.7097 109.4012 109.7029 106.8463 115.3125 109.0863 106.7435 109.0891 106.4548 110.046 111.6272 109.6705 109.4 109.6739 109.3924 106.9621 111.6351 109.6713 109.3985 109.6681 109.3894 106.9633 122.406 122.3275 115.2198 125.0436 120.3729 114.5057 125.0873 120.3128 114.5177 111.2186 109.8704 110.4578 109.6787 109.5362 105.9411 112.2563 110.3818 111.4774 108.1201 105.357 109.0547 122.882 121.0088 116.1092 109.5934 109.5804 109.7222 110.2346 108.86 108.8327 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 20 20 20 21 21 21 7 7 21 21 7 7 20 20 20 20 20 22 22 22 8 8 22 22 8 8 20 20 5 5 5 10 10 10 27 27 27 5 5 5 9 9 9 27 27 27 6 6 6 12 12 12 28 28 28 6 6 6 11 11 11 28 28 28 7 7 7 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 8 8 8 35 35 35 36 36 36 9 9 9 37 37 37 38 38 38 10 10 10 39 39 39 40 40 40 11 11 11 41 41 41 42 42 42 12 12 12 43 43 43 44 44 44 22 22 23 23 45 45 21 21 23 23 45 45 21 21 21 22 22 22 45 45 45 17 17 17 50 50 50 51 51 51 23 23 52 52 53 53 4 4 4 24 24 24 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 7 7 7 7 7 7 20 20 20 20 21 21 21 21 8 8 8 8 8 8 20 20 20 20 22 22 22 22 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 9 10 27 9 10 27 1 6 1 6 2 17 2 17 11 12 28 11 12 28 1 5 1 5 3 17 3 17 13 29 30 13 29 30 13 29 30 14 31 32 14 31 32 14 31 32 15 33 34 15 33 34 15 33 34 16 35 36 16 35 36 16 35 36 18 37 38 18 37 38 18 37 38 18 39 40 18 39 40 18 39 40 19 41 42 19 41 42 19 41 42 19 43 44 19 43 44 19 43 44 14 46 47 14 46 47 14 46 47 13 46 47 13 46 47 13 46 47 16 48 49 16 48 49 16 48 49 15 48 49 15 48 49 15 48 49 2 5 2 5 2 5 3 6 3 6 3 6 24 50 51 24 50 51 24 50 51 25 52 53 25 52 53 25 52 53 4 26 4 26 4 26 54 55 56 54 55 56 122.2975 -113.8462 4.2328 -61.868 61.9883 -179.9327 -5.4915 172.0749 179.0358 -3.3978 -7.9322 168.8541 167.4959 -15.7177 114.498 -121.6391 -3.6666 -61.8665 61.9963 179.9688 5.4015 -172.1671 -178.5477 3.8837 7.5242 -169.1723 -168.4757 14.8278 177.7923 56.6091 -61.0052 54.4092 -66.774 175.6117 -61.9555 176.8613 59.247 -177.8546 61.2629 -56.8287 -54.3513 -175.2337 66.6746 61.9414 -58.9411 -177.0327 177.7899 56.7436 -61.2994 54.4057 -66.6406 175.3164 -61.8312 177.1225 59.0795 -177.8487 61.0022 -56.5898 -54.3413 -175.4904 66.9176 61.9238 -59.2252 -176.8172 -54.5321 -176.3291 66.7298 69.3239 -52.4731 -169.4142 -175.9692 62.2338 -54.7073 54.4236 -66.7931 176.3093 175.558 54.3413 -62.5563 -70.4562 168.327 51.4295 -54.523 -176.3787 66.7007 70.2509 -51.6048 -168.5255 -175.6719 62.4725 -54.4482 54.4052 -66.8451 176.251 175.817 54.5667 -62.3372 -69.5238 169.2259 52.322 54.4457 176.2039 -66.7727 176.2506 -61.9912 55.0321 -66.8165 54.9418 171.9651 -54.3888 -176.1451 66.8341 66.8336 -54.9227 -171.9436 -176.2953 61.9484 -55.0724 54.4299 176.1866 -66.789 176.3097 -61.9337 55.0907 -66.806 54.9507 171.9751 -54.372 -176.1305 66.8522 66.8754 -54.8831 -171.9004 -176.2217 62.0198 -54.9975 -149.2889 33.7605 87.586 -89.3646 -31.2869 151.7626 149.7911 -33.34 -87.0853 89.7836 31.6277 -151.5034 -58.2479 -179.8771 63.6025 174.9898 53.3607 -63.1598 58.5444 -63.0847 -179.6051 179.0957 -60.2047 61.1575 -59.1635 61.5361 -177.1017 56.7111 177.4106 -61.2272 1.4688 -178.5559 -120.5275 59.4478 122.9788 -57.0459 -118.8202 120.0976 0.6594 61.204 -59.8782 -179.3164 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 336 336 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 56 56 56 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= 23436 NPrTT= 118006 LenC2= 19927 LenP2D= 60498. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 1.08D-03 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 336 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00046 0.00077 0.00238 0.00361 0.00564 0.00590 0.00597 0.00601 0.00615 0.00665 0.00707 0.01025 0.01117 0.01394 0.01453 0.01495 0.01542 0.01941 0.01982 0.01986 0.02019 0.02650 0.02869 0.03688 0.03745 0.03844 0.03885 0.03886 0.03931 0.04109 0.04129 0.04175 0.04265 0.04325 0.04394 0.04843 0.04857 0.04861 0.04888 0.04905 0.04913 0.04978 0.05264 0.05328 0.05585 0.05586 0.05600 0.05646 0.05659 0.05705 0.05789 0.06088 0.06204 0.06375 0.06719 0.06739 0.06966 0.07269 0.07785 0.07794 0.07820 0.07845 0.08103 0.08104 0.08133 0.08149 0.08157 0.08176 0.08189 0.08360 0.08482 0.08682 0.08733 0.09594 0.11860 0.11978 0.12044 0.12051 0.12199 0.13061 0.14152 0.14728 0.15716 0.15887 0.15909 0.16011 0.16143 0.16251 0.18286 0.18385 0.19059 0.21210 0.21254 0.21947 0.22459 0.24277 0.24865 0.24916 0.25007 0.25088 0.25376 0.25711 0.25983 0.27975 0.28027 0.28126 0.28144 0.28437 0.28503 0.29430 0.29605 0.29630 0.29661 0.29730 0.29813 0.30367 0.30513 0.30874 0.31291 0.31725 0.32514 0.33272 0.33795 0.33891 0.33897 0.33932 0.33965 0.33967 0.33980 0.34008 0.34011 0.34011 0.34020 0.34021 0.34067 0.34090 0.34126 0.34129 0.34137 0.34141 0.34143 0.34145 0.34239 0.34305 0.34349 0.34395 0.34484 0.34513 0.34548 0.34646 0.35194 0.35836 0.39130 0.39611 0.41889 0.42232 0.44167 0.50757 0.84516 0.89225 0.89897 0.91464 RFO step: Lambda=-7.06495971D-08. 1 2 3 0.00148337 0.00000105 0.00000000 0.00000064 0.00000016 0.00000016 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 R55 R56 R57 R58 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 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 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 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 2.38147 2.38925 2.38326 2.38159 2.85647 2.69816 2.66013 2.85689 2.69479 2.66224 2.92440 2.92702 2.08734 2.92701 2.92336 2.08783 2.92602 2.08751 2.09192 2.92856 2.09211 2.08683 2.92652 2.08794 2.09224 2.92805 2.09224 2.08668 2.92516 2.09131 2.09693 2.92560 2.09710 2.09150 2.92359 2.09148 2.09722 2.92566 2.09735 2.09151 2.86966 2.87391 2.97589 2.08505 2.09204 2.09591 2.09203 2.09605 2.91011 2.08850 2.08961 2.89595 2.09372 2.09966 2.87862 2.08835 2.09358 2.08086 2.03446 2.09658 2.15208 2.03441 2.09523 2.15245 1.94566 1.96501 1.81429 1.95756 1.88701 1.88602 1.94685 1.95834 1.81492 1.96092 1.88740 1.88716 1.91210 1.91652 1.91471 1.91141 1.92453 1.88440 1.91004 1.91421 1.91421 1.92374 1.91827 1.88322 1.91600 1.91270 1.91223 1.91681 1.92317 1.88264 1.91214 1.91267 1.91992 1.92447 1.91152 1.88297 1.94204 1.91172 1.91154 1.92596 1.90653 1.86440 1.94527 1.91055 1.91020 1.90541 1.92610 1.86450 1.94358 1.91085 1.91229 1.92532 1.90605 1.86402 1.94377 1.91356 1.90899 1.90676 1.92554 1.86349 2.01231 1.90793 1.88343 1.89564 1.87378 1.88700 1.93922 1.92238 1.90621 1.92080 1.90630 1.86741 1.93933 1.92205 1.90646 1.92126 1.90568 1.86754 2.10936 2.11147 2.06155 2.13513 2.11488 2.03019 2.13908 2.11245 2.02944 1.96787 1.87395 1.92670 1.91834 1.90684 1.86729 1.97616 1.94432 1.92719 1.90672 1.86754 1.83508 2.12975 2.12489 2.02849 1.94475 1.90783 1.92619 1.86812 1.92251 1.89280 2.10770 -1.95782 0.07899 -1.04598 1.17168 -3.07470 -0.04076 3.05802 3.11335 -0.07106 -0.13902 2.92049 2.98963 -0.23405 1.89390 -2.17148 -0.13619 -1.19893 1.01886 3.05416 0.08175 -3.01697 -3.11035 0.07411 0.10467 -2.96599 -2.98473 0.22780 -3.05473 1.12858 -0.93978 1.00675 -1.09313 3.12169 -1.07095 3.11236 1.04400 3.06943 0.95708 -1.10814 -1.00244 -3.11479 1.10317 1.07585 -1.03650 -3.10173 -3.07375 1.10284 -0.95960 0.99304 -1.11356 3.10719 -1.08836 3.08823 1.02579 3.07785 0.96425 -1.10317 -0.99510 -3.10871 1.10706 1.08643 -1.02717 -3.09458 -0.98079 -3.11499 1.12885 1.12220 -1.01199 -3.05134 -3.08979 1.05920 -0.98016 0.97512 -1.13455 3.11060 3.08168 0.97201 -1.06603 -1.12802 3.04550 1.00746 -0.97031 -3.10412 1.14023 1.13381 -1.00001 -3.03884 -3.07786 1.07151 -0.96732 0.97718 -1.13522 3.11012 3.08363 0.97123 -1.06661 -1.13009 3.04069 1.00285 0.97667 3.10975 -1.12737 3.10261 -1.04749 0.99856 -1.13591 0.99718 3.04323 -0.97531 -3.10931 1.12868 1.13736 -0.99665 -3.04184 -3.10161 1.04756 -0.99763 0.97587 3.10939 -1.12763 3.10131 -1.04836 0.99782 -1.13832 0.99519 3.04137 -0.98029 -3.11427 1.12366 1.13608 -0.99789 -3.04314 -3.10365 1.04556 -0.99969 -2.70347 0.51918 1.43880 -1.62174 -0.60953 2.61312 2.69519 -0.51618 -1.44054 1.63128 0.59597 -2.61540 -1.18125 2.98646 0.95686 2.89283 0.77736 -1.25224 0.86482 -1.25065 3.00294 2.80068 -1.32520 0.70710 -1.39248 0.76483 2.79712 0.65146 2.80877 -1.44212 -0.27191 2.88090 -2.44972 0.70309 1.85541 -1.27497 -2.42656 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-0.00005 0.00003 -0.00001 -0.00002 0.00007 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00004 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00003 -0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00003 -0.00002 0.00005 0.00014 0.00003 -0.00002 0.00001 -0.00002 0.00001 -0.00012 -0.00003 0.00001 0.00004 -0.00001 -0.00002 -0.00009 -0.00001 0.00000 -0.00001 0.00004 -0.00015 0.00013 -0.00005 -0.00003 0.00006 -0.00007 -0.00003 0.00015 -0.00011 -0.00001 0.00010 -0.00013 0.00010 0.00006 -0.00004 0.00006 -0.00004 0.00003 -0.00002 0.00008 0.00001 0.00000 -0.00010 -0.00005 0.00013 0.00010 0.00004 -0.00010 -0.00013 0.00015 -0.00001 0.00002 -0.00008 -0.00001 -0.00007 -0.00008 0.00009 0.00015 0.00001 -0.00005 -0.00012 -0.00007 0.00007 0.00000 0.00002 -0.00001 -0.00002 -0.00010 -0.00001 0.00009 -0.00001 0.00004 -0.00001 -0.00005 0.00005 0.00002 0.00005 -0.00003 -0.00004 -0.00004 0.00002 0.00004 -0.00003 0.00003 -0.00002 0.00019 0.00026 -0.00010 -0.00027 0.00001 -0.00011 -0.00002 0.00004 -0.00003 0.00007 -0.00004 -0.00002 -0.00004 0.00005 0.00001 0.00006 -0.00004 -0.00004 0.00002 0.00000 -0.00003 -0.00002 -0.00017 0.00017 0.00005 0.00003 -0.00005 0.00016 -0.00009 -0.00018 0.00000 0.00000 0.00010 -0.00005 0.00004 -0.00003 0.00013 -0.00008 -0.00001 -0.00005 0.00002 0.00003 0.00002 -0.00002 0.00007 0.00000 -0.00002 -0.00004 -0.00179 -0.00203 -0.00183 -0.00077 -0.00100 -0.00081 0.00023 -0.00001 -0.00084 -0.00107 0.00094 0.00073 0.00204 0.00183 -0.00103 -0.00111 -0.00107 -0.00062 -0.00070 -0.00067 0.00010 0.00033 -0.00032 -0.00009 0.00029 -0.00014 0.00073 0.00029 -0.00008 -0.00009 -0.00001 0.00011 0.00009 0.00017 0.00006 0.00004 0.00012 0.00000 -0.00010 -0.00008 -0.00021 -0.00030 -0.00029 -0.00022 -0.00032 -0.00030 -0.00010 -0.00009 -0.00001 -0.00010 -0.00009 -0.00001 -0.00006 -0.00005 0.00003 0.00009 0.00007 0.00007 -0.00004 -0.00006 -0.00005 -0.00002 -0.00003 -0.00003 -0.00003 -0.00006 -0.00008 -0.00003 -0.00006 -0.00008 -0.00014 -0.00018 -0.00019 0.00027 0.00035 0.00032 0.00043 0.00051 0.00047 0.00023 0.00031 0.00028 0.00015 0.00008 0.00009 0.00017 0.00010 0.00011 0.00004 -0.00003 -0.00002 0.00027 0.00033 0.00032 0.00034 0.00039 0.00038 0.00017 0.00023 0.00022 0.00005 0.00016 0.00014 0.00012 0.00022 0.00020 0.00010 0.00020 0.00019 -0.00018 -0.00026 -0.00026 -0.00027 -0.00035 -0.00034 -0.00025 -0.00034 -0.00033 -0.00002 0.00005 0.00004 0.00005 0.00012 0.00011 0.00001 0.00009 0.00007 -0.00025 -0.00033 -0.00029 -0.00027 -0.00035 -0.00031 -0.00030 -0.00037 -0.00034 -0.00168 -0.00148 -0.00167 -0.00147 -0.00162 -0.00142 0.00006 0.00048 0.00032 0.00075 0.00006 0.00049 0.00007 0.00003 0.00006 -0.00016 -0.00020 -0.00018 0.00003 -0.00001 0.00001 0.00014 0.00029 0.00029 0.00013 0.00029 0.00029 0.00026 0.00041 0.00041 -0.00077 -0.00083 -0.00088 -0.00094 -0.00089 -0.00095 -0.00008 -0.00007 -0.00004 -0.00001 0.00000 0.00002 2.38147 2.38931 2.38318 2.38159 2.85664 2.69822 2.65992 2.85702 2.69462 2.66229 2.92443 2.92697 2.08728 2.92705 2.92330 2.08777 2.92605 2.08750 2.09191 2.92863 2.09210 2.08681 2.92652 2.08794 2.09223 2.92808 2.09224 2.08666 2.92516 2.09128 2.09693 2.92560 2.09711 2.09147 2.92357 2.09145 2.09723 2.92569 2.09735 2.09148 2.86965 2.87396 2.97603 2.08508 2.09202 2.09592 2.09201 2.09606 2.90999 2.08847 2.08962 2.89598 2.09371 2.09964 2.87853 2.08834 2.09359 2.08085 2.03450 2.09643 2.15220 2.03436 2.09520 2.15251 1.94559 1.96498 1.81444 1.95744 1.88700 1.88611 1.94671 1.95845 1.81499 1.96088 1.88746 1.88711 1.91213 1.91650 1.91479 1.91141 1.92453 1.88430 1.90998 1.91434 1.91431 1.92378 1.91818 1.88309 1.91614 1.91269 1.91225 1.91673 1.92315 1.88257 1.91206 1.91275 1.92006 1.92448 1.91147 1.88285 1.94197 1.91179 1.91154 1.92598 1.90652 1.86438 1.94518 1.91053 1.91029 1.90540 1.92614 1.86450 1.94353 1.91090 1.91231 1.92537 1.90602 1.86397 1.94373 1.91359 1.90903 1.90672 1.92557 1.86347 2.01251 1.90818 1.88332 1.89538 1.87379 1.88689 1.93920 1.92242 1.90619 1.92087 1.90626 1.86739 1.93929 1.92210 1.90647 1.92131 1.90564 1.86750 2.10938 2.11148 2.06151 2.13511 2.11471 2.03036 2.13912 2.11248 2.02939 1.96803 1.87386 1.92652 1.91834 1.90684 1.86739 1.97611 1.94436 1.92717 1.90684 1.86746 1.83507 2.12969 2.12491 2.02853 1.94476 1.90781 1.92626 1.86812 1.92248 1.89276 2.10591 -1.95984 0.07715 -1.04675 1.17068 -3.07550 -0.04053 3.05801 3.11251 -0.07213 -0.13808 2.92122 2.99167 -0.23222 1.89288 -2.17259 -0.13726 -1.19956 1.01816 3.05349 0.08185 -3.01663 -3.11067 0.07402 0.10496 -2.96613 -2.98400 0.22810 -3.05480 1.12848 -0.93979 1.00686 -1.09304 3.12187 -1.07089 3.11240 1.04412 3.06944 0.95699 -1.10822 -1.00264 -3.11509 1.10288 1.07563 -1.03682 -3.10203 -3.07385 1.10275 -0.95961 0.99294 -1.11365 3.10718 -1.08842 3.08819 1.02582 3.07794 0.96432 -1.10310 -0.99514 -3.10876 1.10701 1.08642 -1.02720 -3.09462 -0.98082 -3.11505 1.12877 1.12218 -1.01205 -3.05142 -3.08994 1.05902 -0.98035 0.97539 -1.13420 3.11091 3.08210 0.97252 -1.06556 -1.12779 3.04581 1.00774 -0.97016 -3.10405 1.14032 1.13398 -0.99991 -3.03872 -3.07783 1.07147 -0.96735 0.97745 -1.13489 3.11044 3.08397 0.97162 -1.06623 -1.12992 3.04092 1.00306 0.97672 3.10991 -1.12723 3.10272 -1.04728 0.99877 -1.13581 0.99738 3.04342 -0.97549 -3.10958 1.12842 1.13709 -0.99700 -3.04218 -3.10187 1.04723 -0.99796 0.97585 3.10944 -1.12758 3.10136 -1.04823 0.99793 -1.13832 0.99528 3.04144 -0.98054 -3.11460 1.12337 1.13581 -0.99824 -3.04346 -3.10395 1.04519 -1.00003 -2.70515 0.51770 1.43713 -1.62321 -0.61115 2.61170 2.69524 -0.51570 -1.44022 1.63203 0.59603 -2.61491 -1.18118 2.98649 0.95692 2.89267 0.77716 -1.25242 0.86485 -1.25066 3.00295 2.80081 -1.32490 0.70739 -1.39235 0.76512 2.79741 0.65172 2.80919 -1.44171 -0.27267 2.88007 -2.45060 0.70215 1.85452 -1.27592 -2.42663 1.79537 -0.28490 0.70384 -1.35734 2.84558 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000010 0.006949 0.001483 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.008539e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 18 18 19 19 23 23 23 24 24 24 25 26 26 26 20 21 22 25 7 20 21 8 20 22 9 10 27 11 12 28 13 29 30 14 31 32 15 33 34 16 35 36 18 37 38 18 39 40 19 41 42 19 43 44 21 22 23 45 46 47 48 49 24 50 51 25 52 53 26 54 55 56 1.2602 1.2643 1.2612 1.2603 1.5116 1.4278 1.4077 1.5118 1.426 1.4088 1.5475 1.5489 1.1046 1.5489 1.547 1.1048 1.5484 1.1047 1.107 1.5497 1.1071 1.1043 1.5486 1.1049 1.1072 1.5495 1.1072 1.1042 1.5479 1.1067 1.1096 1.5482 1.1097 1.1068 1.5471 1.1068 1.1098 1.5482 1.1099 1.1068 1.5186 1.5208 1.5748 1.1034 1.1071 1.1091 1.1071 1.1092 1.54 1.1052 1.1058 1.5325 1.1079 1.1111 1.5233 1.1051 1.1079 1.1011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 7 7 20 8 8 20 5 5 5 9 9 10 6 6 6 11 11 12 7 7 7 13 13 29 7 7 7 14 14 31 8 8 8 15 15 33 8 8 8 16 16 35 9 9 9 18 18 37 10 10 10 18 18 39 11 11 11 19 19 41 12 12 12 19 19 43 21 21 21 22 22 23 13 13 13 14 14 46 15 15 15 16 16 48 1 1 5 2 2 5 3 3 6 17 17 17 24 24 50 23 23 23 25 25 52 4 4 24 25 25 25 54 54 55 5 5 5 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 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 26 26 26 20 21 21 20 22 22 9 10 27 10 27 27 11 12 28 12 28 28 13 29 30 29 30 30 14 31 32 31 32 32 15 33 34 33 34 34 16 35 36 35 36 36 18 37 38 37 38 38 18 39 40 39 40 40 19 41 42 41 42 42 19 43 44 43 44 44 22 23 45 23 45 45 14 46 47 46 47 47 16 48 49 48 49 49 5 6 6 5 17 17 6 17 17 24 50 51 50 51 51 25 52 53 52 53 53 24 26 26 54 55 56 55 56 56 116.5659 120.1252 123.305 116.5631 120.0476 123.3262 111.4782 112.5867 103.9512 112.1596 108.1178 108.0607 111.546 112.2049 103.9875 112.3525 108.1402 108.1261 109.5551 109.8084 109.705 109.5155 110.2676 107.9681 109.437 109.6761 109.6761 110.2223 109.9088 107.9004 109.7784 109.5899 109.5627 109.825 110.1893 107.8671 109.5575 109.5878 110.0032 110.2639 109.5219 107.886 111.2704 109.5333 109.5233 110.3494 109.2359 106.8221 111.456 109.4662 109.4466 109.1719 110.3571 106.8282 111.359 109.4836 109.5664 110.3127 109.2085 106.8003 111.3697 109.6391 109.3769 109.249 110.3252 106.77 115.2971 109.3162 107.9123 108.6124 107.3599 108.117 111.1091 110.1444 109.2179 110.0535 109.2231 106.9946 111.1156 110.1253 109.232 110.0798 109.1872 107.0024 120.8573 120.9784 118.1179 122.334 121.1738 116.3213 122.56 121.0344 116.2784 112.7509 107.3694 110.3919 109.9126 109.254 106.9879 113.2256 111.4014 110.42 109.2469 107.0021 105.1425 122.0256 121.747 116.2242 111.4258 109.3106 110.3626 107.0353 110.1515 108.4494 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 20 20 20 21 21 21 7 7 21 21 7 7 20 20 20 20 20 22 22 22 8 8 22 22 8 8 20 20 5 5 5 10 10 10 27 27 27 5 5 5 9 9 9 27 27 27 6 6 6 12 12 12 28 28 28 6 6 6 11 11 11 28 28 28 7 7 7 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 8 8 8 35 35 35 36 36 36 9 9 9 37 37 37 38 38 38 10 10 10 39 39 39 40 40 40 11 11 11 41 41 41 42 42 42 12 12 12 43 43 43 44 44 44 22 22 23 23 45 45 21 21 23 23 45 45 21 21 21 22 22 22 45 45 45 17 17 17 50 50 50 51 51 51 23 23 52 52 53 53 4 4 4 24 24 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 7 7 7 7 7 7 20 20 20 20 21 21 21 21 8 8 8 8 8 8 20 20 20 20 22 22 22 22 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 9 10 27 9 10 27 1 6 1 6 2 17 2 17 11 12 28 11 12 28 1 5 1 5 3 17 3 17 13 29 30 13 29 30 13 29 30 14 31 32 14 31 32 14 31 32 15 33 34 15 33 34 15 33 34 16 35 36 16 35 36 16 35 36 18 37 38 18 37 38 18 37 38 18 39 40 18 39 40 18 39 40 19 41 42 19 41 42 19 41 42 19 43 44 19 43 44 19 43 44 14 46 47 14 46 47 14 46 47 13 46 47 13 46 47 13 46 47 16 48 49 16 48 49 16 48 49 15 48 49 15 48 49 15 48 49 2 5 2 5 2 5 3 6 3 6 3 6 24 50 51 24 50 51 24 50 51 25 52 53 25 52 53 25 52 53 4 26 4 26 4 26 54 55 56 54 55 120.7626 -112.1748 4.5257 -59.9303 67.1323 -176.1672 -2.3353 175.2114 178.3817 -4.0715 -7.9655 167.3316 171.293 -13.4099 108.5127 -124.4169 -7.8029 -68.6938 58.3766 174.9906 4.6841 -172.8595 -178.21 4.2464 5.9971 -169.9384 -171.0123 13.0521 -175.0231 64.6626 -53.8456 57.6825 -62.6319 178.8599 -61.3608 178.3249 59.8167 175.8656 54.8369 -63.4918 -57.4353 -178.4641 63.2072 61.6415 -59.3872 -177.7159 -176.113 63.188 -54.9811 56.8968 -63.8023 178.0287 -62.3583 176.9427 58.7736 176.3479 55.2475 -63.2068 -57.0153 -178.1157 63.43 62.248 -58.8524 -177.3066 -56.1952 -178.4755 64.6781 64.2976 -57.9828 -174.8291 -177.0321 60.6875 -56.1588 55.87 -65.0049 178.2242 176.567 55.6921 -61.0789 -64.6308 174.4943 57.7234 -55.5945 -177.8533 65.3306 64.9623 -57.2964 -174.1126 -176.3484 61.3928 -55.4234 55.9882 -65.0434 178.1967 176.679 55.6474 -61.1124 -64.7497 174.2188 57.4589 55.9589 178.1758 -64.5938 177.7662 -60.0169 57.2135 -65.083 57.1339 174.3644 -55.8809 -178.1506 64.6687 65.166 -57.1036 -174.2844 -177.7094 60.021 -57.1598 55.9132 178.1548 -64.6082 177.6921 -60.0663 57.1707 -65.2212 57.0204 174.2574 -56.1666 -178.4345 64.3812 65.0928 -57.1751 -174.3594 -177.8259 59.9062 -57.2781 -154.8971 29.7471 82.437 -92.9188 -34.9235 149.7207 154.4227 -29.575 -82.5369 93.4654 34.1465 -149.8513 -67.6809 171.1116 54.8242 165.7469 44.5394 -71.748 49.5506 -71.6569 172.0557 160.4669 -75.9282 40.5137 -79.7834 43.8214 160.2634 37.3259 160.9307 -82.6273 -15.5791 165.0635 -140.3587 40.2839 106.3072 -73.0502 -139.0314 102.871 -16.321 40.3279 -77.7697 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 332.22499999999974 AuxInfo=1/0/N:26,18,19,13,14,15,16,9,10,11,12,24,23,25,7,8,17,21,22,20,5,6,4,2,3,1/E:(2,3)(4,5,6,7)(8,9,10,11)(15,16)(18,19)(21,22)(24,25)/CRV:14.3,18.3,19.3,20.3,23.1,24.1,25.1,26.1/rA:56O1O1O1O1NNCCCCCCCCCCCCCC3C3C3CCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s7;s7;s8;s8;s9;s10;s11;s12;;s13s14;s15s16;s1s5s6;s2s5s17;s3s6s17;s17;s23;s4s24;s25;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s19;s23;s23;s24;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2424997 0.1426242 0.1022554 -14.06675 -10.06170 -10.02916 -10.02696 -9.99381 -9.94036 -9.93633 -9.93328 -9.91964 -9.91166 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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 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 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 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 1 -1.9850 0.9554 0.5274 2.2652 -145.4222 -161.3466 -165.0037 6.7149 -0.3906 -3.8762 11.8353 -4.0891 -7.7462 6.7149 -0.3906 -3.8762 1.0537 18.5250 8.2173 -42.5149 -12.2849 -27.2776 2.5552 7.9156 54.0472 18.7123 -8698.7556 -4875.7801 -1066.2713 99.3341 17.3631 93.9284 -187.9977 2.6156 -8.2389 -2115.1656 -1688.2299 -1014.6576 27.1463 -43.8189 0.8200 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.22499999999974 AuxInfo=1/0/N:26,18,19,13,14,15,16,9,10,11,12,24,23,25,7,8,17,21,22,20,5,6,4,2,3,1/E:(2,3)(4,5,6,7)(8,9,10,11)(15,16)(18,19)(21,22)(24,25)/CRV:14.3,18.3,19.3,20.3,23.1,24.1,25.1,26.1/rA:56O1O1O1O1NNCCCCCCCCCCCCCC3C3C3CCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s7;s7;s8;s8;s9;s10;s11;s12;;s13s14;s15s16;s1s5s6;s2s5s17;s3s6s17;s17;s23;s4s24;s25;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s19;s23;s23;s24;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2277281 0.1377206 0.0981272 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= 304 304 305 305 306 MxSgAt= 56 MxSgA2= 56. 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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= 23436 NPrTT= 118006 LenC2= 19700 LenP2D= 59537. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 1.30D-03 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 302 302 303 303 304 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1188.25912171092 -1187.83279209076 0.426329620162 -1188.76968491140 -0.936892820648 -1188.97190475126 -0.202219839854 -1188.99879534044 -0.026890589184 -1189.02750679712 -0.028711456681 -1189.02919710241 -0.001690305287 -1189.02927770800 -0.000080605591 -1189.02930029576 -0.000022587755 -1189.02900704457 0.000293251191 -1189.02900612787 0.000000916694 -1189.02900792917 -0.000001801299 -1189.02900852727 -0.000000598099 -1189.02900864203 -0.000000114762 -1189.02900864442 -0.000000002391 -1189.02900864493 -0.000000000505 -1189.02900864508 -0.000000000153 -1189.02900864505 0.000000000031 -1189.02900865 18 1.184948259183e+03 -7.850021717211e+03 2.937214030855e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1335818742. IVT= 330342 IEndB= 330342 NGot= 2818572288 MDV= 1499291467 LenX= 1499291467 LenY= 1499188626 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 51360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.80975508e-01 3.75880939e-01 2.07488597e-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 52 53 54 55 56 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003885024 0.019689349 -0.019706753 -0.036342318 0.000703416 0.018059759 0.030535281 -0.016709662 0.016073231 0.030955292 -0.012071867 -0.030145179 0.006733035 -0.001409881 -0.002274982 -0.008418048 0.004270399 -0.002383288 -0.030951745 0.013239605 0.000396818 0.034129463 -0.003100125 -0.001108687 -0.005526266 -0.007629374 -0.008312829 -0.001406090 0.013139318 0.010436797 0.006262320 0.010352828 0.010701832 0.001783922 -0.010059797 -0.007746023 -0.001033615 0.001655967 -0.003030772 0.000383709 0.004792416 -0.002576845 0.001811637 0.004211712 -0.002670291 0.001759009 0.001100014 -0.003218963 0.003710892 0.007423935 0.011421096 -0.004305280 0.001740525 0.000059772 0.004739508 -0.000088208 0.000464391 -0.004222969 -0.025896404 0.022217461 0.040462688 -0.006297299 -0.008144834 -0.035671656 0.009631635 -0.008482063 -0.002337636 -0.009492054 -0.007283815 0.003013196 -0.007229732 -0.010058356 -0.018660060 0.005040050 0.020826387 0.000154876 -0.003713260 -0.003789907 0.008053549 -0.000417161 -0.002685726 -0.007427339 0.003204597 -0.002450544 0.000488227 -0.002616471 0.007972050 0.004188337 -0.002728106 -0.006109788 0.006822564 0.003721429 0.000977948 0.000154564 -0.009222618 0.001185244 -0.004094788 -0.007991658 0.001085759 -0.004400501 0.006680136 0.001309884 -0.004983667 -0.000590238 -0.005733010 -0.001844138 -0.002018434 0.007388950 -0.004669340 -0.004016526 -0.003675194 0.001786653 0.005372485 -0.006177047 0.001547756 0.006409458 -0.005999834 -0.000993475 0.004020336 0.005572707 0.002795098 0.003087956 0.005582430 0.001344975 0.006350200 -0.005955435 0.000868845 0.005801853 -0.006236576 0.002102909 -0.005721707 -0.003653839 -0.001190544 -0.003661351 0.002353084 -0.006042443 0.004212170 -0.001580137 -0.003236664 -0.004678014 0.005458921 0.007306512 0.001025426 -0.001648930 0.000862136 -0.005583326 0.005349463 0.003398943 -0.002297689 0.001849676 0.000580015 0.001480634 -0.005158260 -0.004449688 0.001068316 0.008016119 -0.006221299 0.006046859 0.005925315 -0.008278940 0.004260425 0.002595291 -0.005191691 -0.000706563 0.008052470 -0.000720740 -0.003785920 -0.003334948 0.040462688 0.010055671 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1189.05688702318 -1189.05697425350 -0.000087230327 -1189.05721260718 -0.000238353678 -1189.05721262113 -0.000000013951 -1189.05721323401 -0.000000612880 -1189.05721442750 -0.000001193491 -1189.05721457424 -0.000000146737 -1189.05721458019 -0.000000005950 -1189.05721458163 -0.000000001438 -1189.05721458189 -0.000000000267 -1189.05721458187 0.000000000028 -1189.05721458 11 1.183170662435e+03 -7.748387542313e+03 2.887740533989e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1335818742. IVT= 330342 IEndB= 330342 NGot= 2818572288 MDV= 1499291467 LenX= 1499291467 LenY= 1499188626 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 51360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.768845 -18.766888 -18.764186 -18.762797 -14.070864 -14.070111 -10.060291 -10.031103 -10.029625 -9.999647 -9.944173 -9.943737 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 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|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|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 1.13248 0.85919 0.97377 0.84965 1.29723 1.06151 1.03879 0.41838 0.30109 0.29064 1.13246 0.85917 0.97007 0.86140 1.09550 1.22171 1.08516 0.25012 0.39704 0.32554 1.13247 0.85917 0.97251 0.85476 1.19570 1.11670 1.08635 0.28489 0.35328 0.32789 1.13250 0.85919 0.97601 0.85406 1.19305 1.14753 1.04744 0.33167 0.36833 0.28188 1.15916 0.83090 0.81902 0.74787 0.98488 1.05955 1.06726 0.10141 0.22560 0.23247 1.15916 0.83090 0.81961 0.74583 0.98801 1.05572 1.06714 0.10450 0.21996 0.23667 1.17425 0.81407 0.73126 0.56963 0.83608 0.86997 0.93022 -0.02642 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0.25337 0.50853 0.23349 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 52 53 54 55 56 O O O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.222733 -0.198166 -0.183715 -0.191668 -0.228122 -0.227506 -0.022442 -0.018230 -0.447383 -0.448611 -0.446931 -0.445159 -0.414449 -0.416446 -0.416571 -0.415500 -0.391156 -0.398450 -0.398456 0.216050 0.176132 0.159648 -0.430879 -0.480428 0.204044 -0.772658 0.261010 0.258829 0.236448 0.213752 0.205745 0.267124 0.267199 0.203343 0.211962 0.250555 0.205890 0.202611 0.199492 0.207738 0.206649 0.197927 0.199744 0.208087 0.288793 0.205300 0.203825 0.203658 0.205577 0.275571 0.237400 0.247736 0.256921 0.235449 0.237471 0.257982 0.00000 -14.07011 -10.06029 -10.03110 -10.02962 -9.99965 -9.94417 -9.94374 -9.94305 -9.92462 -9.91624 -9.90664 -9.89306 -9.89297 -9.89293 -9.89255 -9.89211 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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 O O O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.250335 -0.237519 -0.215153 -0.218313 -0.261798 -0.256263 0.024122 0.023365 -0.432493 -0.430094 -0.427951 -0.433706 -0.401362 -0.397673 -0.398689 -0.400920 -0.340465 -0.392984 -0.392880 0.233494 0.190322 0.165638 -0.424854 -0.514389 0.232889 -0.771848 0.244963 0.244815 0.235591 0.210692 0.201057 0.245071 0.244745 0.201565 0.204919 0.245072 0.203726 0.197832 0.196960 0.202482 0.202285 0.196722 0.196681 0.203293 0.277510 0.200340 0.197865 0.200041 0.199108 0.257826 0.253651 0.237980 0.290552 0.237884 0.241221 0.257409 0.00000 -3.65014061e-01 -6.81034408e-02 4.42815287e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9278 -0.1731 1.1255 1.4689 -147.4201 -149.1639 -167.5480 5.4981 -3.8713 -5.1078 7.2906 5.5468 -12.8373 5.4981 -3.8713 -5.1078 25.5485 -62.4106 11.1305 -46.8103 -1.3363 -21.4969 16.5397 18.9671 48.1793 30.9824 -8881.4288 -4774.0539 -1153.5944 55.9766 -37.7448 95.3877 -94.6665 -44.0752 12.2034 -2211.7092 -1757.3584 -1116.1702 16.0359 -84.9470 -46.3774 0 -1189.0572146 7.0E-9 2.422E-5 5.4203512,4.123884,-9.5442352,4.0876781,-2.8782053,-3.7975207 C01 [X(C20H30N2O4)] -0.3650141 -0.0681034 0.4428153 @ 0.000003055 -0.000002058 0.000005605 -0.000022371 -0.000013370 -0.000036533 -0.000050820 0.000051626 -0.000001583 0.000019448 -0.000004697 0.000005520 0.000014960 -0.000046902 0.000082104 -0.000083178 0.000046594 0.000033892 0.000001303 0.000033140 -0.000031924 0.000028599 0.000019883 -0.000036728 0.000020439 0.000004103 0.000002798 -0.000001614 -0.000040230 -0.000039924 -0.000011893 0.000006239 -0.000017980 -0.000015832 0.000031613 0.000041184 -0.000021504 -0.000025705 -0.000028782 -0.000028882 0.000004876 -0.000013722 0.000002561 0.000015559 0.000031914 0.000011915 -0.000002509 0.000011796 -0.000029523 0.000031246 0.000011816 -0.000000773 -0.000003915 -0.000028204 0.000001383 0.000027333 0.000009085 0.000031755 -0.000049214 -0.000061253 0.000017104 0.000091822 0.000009867 0.000090519 -0.000073847 -0.000003475 -0.000000545 -0.000042517 -0.000001916 0.000035306 -0.000010589 0.000035244 -0.000019689 -0.000016591 0.000005820 0.000027624 0.000007249 0.000012362 -0.000020346 -0.000009480 -0.000003820 0.000005606 -0.000015210 0.000003409 -0.000002495 -0.000018617 -0.000011679 -0.000008518 -0.000022737 -0.000006154 -0.000020404 -0.000000783 -0.000002814 -0.000009336 0.000006729 -0.000006454 -0.000002563 0.000022250 0.000015642 -0.000006858 0.000011901 0.000005191 0.000011449 -0.000011931 0.000013493 0.000005919 0.000001383 0.000002488 0.000005418 -0.000013632 -0.000019824 0.000000943 -0.000016885 -0.000020878 -0.000008160 -0.000007350 -0.000028379 -0.000010764 -0.000004654 -0.000035844 -0.000010761 0.000022652 0.000000733 -0.000001224 0.000016035 -0.000000101 0.000006316 0.000007063 0.000009053 0.000004341 0.000014364 0.000016596 -0.000006055 0.000014454 0.000010240 -0.000010423 -0.000022714 -0.000025708 -0.000008287 -0.000014111 -0.000020504 -0.000000047 0.000009153 0.000019249 0.000001604 0.000015278 0.000018605 0.000002991 0.000001901 0.000010124 0.000007970 0.000004912 0.000016180 0.000005008 0.000017803 0.000016027 0.000005525 -0.000005941 -0.000011652 0.000011076 -0.000010096 0.000006190 0.000015616 -0.000010572 0.000017129 0.000017112 -0.000020303 0.000016479 332.22499999999974 AuxInfo=1/0/N:26,18,19,13,14,15,16,9,10,11,12,24,23,25,7,8,17,21,22,20,5,6,4,2,3,1/E:(2,3)(4,5,6,7)(8,9,10,11)(15,16)(18,19)(21,22)(24,25)/CRV:14.3,18.3,19.3,20.3,23.1,24.1,25.1,26.1/rA:56O1O1O1O1NNCCCCCCCCCCCCCC3C3C3CCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s7;s7;s8;s8;s9;s10;s11;s12;;s13s14;s15s16;s1s5s6;s2s5s17;s3s6s17;s17;s23;s4s24;s25;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s19;s23;s23;s24;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000030178 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C20H30N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 332.22499999999974 0 1 AuxInfo=1/0/N:26,18,19,13,14,15,16,9,10,11,12,24,23,25,7,8,17,21,22,20,5,6,4,2,3,1/E:(2,3)(4,5,6,7)(8,9,10,11)(15,16)(18,19)(21,22)(24,25)/CRV:14.3,18.3,19.3,20.3,23.1,24.1,25.1,26.1/rA:56O1O1O1O1NNCCCCCCCCCCCCCC3C3C3CCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s7;s7;s8;s8;s9;s10;s11;s12;;s13s14;s15s16;s1s5s6;s2s5s17;s3s6s17;s17;s23;s4s24;s25;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s19;s23;s23;s24;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28880.inp" -scrdir="/scratch/" chk=000030178-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 000030178 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000358 0.000072 0.087464 0.020498 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.167089e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2488.4191045736 320 744 320 98 98 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F C20H30N2O4 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 0 0 0 0 0 332.22499999999974 AuxInfo=1/0/N:26,18,19,13,14,15,16,9,10,11,12,24,23,25,7,8,17,21,22,20,5,6,4,2,3,1/E:(2,3)(4,5,6,7)(8,9,10,11)(15,16)(18,19)(21,22)(24,25)/CRV:14.3,18.3,19.3,20.3,23.1,24.1,25.1,26.1/rA:56O1O1O1O1NNCCCCCCCCCCCCCC3C3C3CCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s7;s7;s8;s8;s9;s10;s11;s12;;s13s14;s15s16;s1s5s6;s2s5s17;s3s6s17;s17;s23;s4s24;s25;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s19;s23;s23;s24;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2277281 0.1377206 0.0981272 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= 23436 NPrTT= 118006 LenC2= 19700 LenP2D= 59537. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 1.30D-03 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 302 302 303 303 303 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1188.30468182375 -1187.68212830721 0.622553516546 -1188.74525330252 -1.063124995310 -1189.01058229210 -0.265328989586 -1189.01531031771 -0.004728025604 -1189.05478339727 -0.039473079561 -1189.05670911034 -0.001925713074 -1189.05683777217 -0.000128661833 -1189.05687045673 -0.000032684560 -1189.05691165524 -0.000041198502 -1189.05691759161 -0.000005936377 -1189.05691344607 0.000004145540 -1189.05692189834 -0.000008452270 -1189.05692240611 -0.000000507770 -1189.05692240950 -0.000000003388 -1189.05692241179 -0.000000002292 -1189.05692241198 -0.000000000190 -1189.05692241196 0.000000000020 -1189.05692241 18 1.183171995767e+03 -7.748388857368e+03 2.887740834616e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 330238 IEndB= 330238 NGot= 939524096 MDV= 939313219 LenX= 939313219 LenY= 939210378 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= 56. Will process 57 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 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= 939523212 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= 710000000 NMat= 171 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= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 2.18D-14 1.00D-09 XBig12= 3.02D+02 7.11D+00. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 2.18D-14 1.00D-09 XBig12= 1.56D+02 3.41D+00. 168 vectors produced by pass 2 Test12= 2.18D-14 1.00D-09 XBig12= 2.83D-01 3.55D-02. 168 vectors produced by pass 3 Test12= 2.18D-14 1.00D-09 XBig12= 1.43D-04 7.63D-04. 90 vectors produced by pass 4 Test12= 2.18D-14 1.00D-09 XBig12= 1.46D-08 8.30D-06. 9 vectors produced by pass 5 Test12= 2.18D-14 1.00D-09 XBig12= 1.79D-12 1.84D-07. 2 vectors produced by pass 6 Test12= 2.18D-14 1.00D-09 XBig12= 1.26D-15 2.35D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 773 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 235.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 277.584 -0.198 234.906 4.173 -9.568 195.117 418.203 2.104 392.879 28.615 -67.964 394.933 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11151.100S Mon May 1 22:14:22 2017 -18.76884 -18.76689 -18.76419 -18.76280 -14.07087 -14.07011 -10.06029 -10.03110 -10.02962 -9.99965 -9.94417 -9.94372 -9.94305 -9.92462 -9.91624 -9.90664 -9.89304 -9.89295 -9.89291 -9.89253 -9.89210 -9.89209 -9.89200 -9.89147 -9.89005 -9.88895 -1.00491 -0.97656 -0.97477 -0.95836 -0.88956 -0.86593 -0.76862 -0.75039 -0.74919 -0.70957 -0.68284 -0.67099 -0.67021 -0.67008 -0.66541 -0.61460 -0.60605 -0.58562 -0.56409 -0.55043 -0.54949 -0.54146 -0.51433 -0.50026 -0.49049 -0.48305 -0.47133 -0.45323 -0.44113 -0.43438 -0.42540 -0.41706 -0.40838 -0.40427 -0.40271 -0.39933 -0.39411 -0.39337 -0.38894 -0.38747 -0.38490 -0.38048 -0.37248 -0.37162 -0.36562 -0.35736 -0.34919 -0.34338 -0.33924 -0.33824 -0.33530 -0.33310 -0.33046 -0.32418 -0.31639 -0.31147 -0.30614 -0.30438 -0.30064 -0.29760 -0.28258 -0.28153 -0.27380 -0.27167 -0.27043 -0.26924 -0.24705 -0.24401 -0.23833 -0.23760 -0.21651 -0.20780 -0.09335 -0.06929 -0.05411 -0.00822 0.05778 0.06887 0.07303 0.07513 0.08980 0.10062 0.10084 0.10197 0.10426 0.10762 0.10929 0.11043 0.11259 0.11927 0.12100 0.12424 0.12580 0.13012 0.13277 0.13867 0.14285 0.14704 0.14880 0.15400 0.15771 0.16182 0.16414 0.16911 0.17023 0.17732 0.17868 0.18478 0.18770 0.18997 0.19162 0.19399 0.19419 0.19605 0.19923 0.20144 0.20442 0.20475 0.20844 0.21152 0.21187 0.21363 0.21987 0.22473 0.22601 0.22792 0.23264 0.23807 0.24205 0.24513 0.25014 0.26359 0.27093 0.27952 0.28598 0.28853 0.29112 0.29465 0.30016 0.30413 0.30958 0.31258 0.31944 0.32054 0.32342 0.33294 0.34138 0.34843 0.35101 0.36058 0.36228 0.36348 0.36866 0.37206 0.38166 0.38512 0.38965 0.39313 0.40055 0.41014 0.41824 0.42286 0.42760 0.43273 0.43620 0.43970 0.44631 0.44888 0.45859 0.46762 0.47223 0.47443 0.47898 0.48347 0.48431 0.48740 0.49254 0.49899 0.50551 0.51546 0.51888 0.53025 0.53729 0.55317 0.56425 0.59708 0.60229 0.62340 0.63759 0.64527 0.65849 0.67434 0.68766 0.69077 0.69455 0.70276 0.71691 0.71887 0.72809 0.74357 0.76503 0.76919 0.77231 0.80983 0.83123 0.83786 0.84352 0.85324 0.85893 0.86708 0.87609 0.88217 0.89544 0.90505 0.91543 0.92220 0.94907 0.95252 0.95853 0.96432 0.96799 0.98934 1.00082 1.00592 1.01003 1.01957 1.02823 1.03987 1.04532 1.05488 1.06013 1.06914 1.08691 1.10073 1.11059 1.11523 1.11703 1.12258 1.12530 1.14404 1.15393 1.17382 1.17933 1.18861 1.19554 1.20391 1.21001 1.21710 1.22048 1.25293 1.25611 1.27511 1.27864 1.28744 1.29539 1.38601 1.39233 1.40626 1.42256 1.43162 1.45364 1.46660 1.56422 1.61807 1.63382 1.69372 1.73596 1.75900 22.35051 22.39638 22.43373 22.49057 22.49432 22.51275 22.58950 22.59130 22.59730 22.59982 22.60537 22.60846 22.66340 22.66733 22.66901 22.67222 22.67493 22.67866 22.68517 22.69158 31.51520 31.53382 41.51630 41.53149 41.55912 41.56876 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 52 53 54 55 56 O O O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.250358 -0.237552 -0.215182 -0.218318 -0.261917 -0.256355 0.024922 0.023646 -0.432521 -0.430194 -0.427878 -0.433860 -0.401633 -0.397883 -0.398646 -0.400669 -0.340375 -0.392627 -0.393068 0.233619 0.190316 0.165667 -0.424931 -0.514401 0.232906 -0.771852 0.244818 0.244778 0.235501 0.210667 0.201052 0.244983 0.244674 0.201542 0.204926 0.245067 0.203742 0.197798 0.196929 0.202498 0.202291 0.196690 0.196602 0.203262 0.277503 0.200301 0.197766 0.200050 0.199116 0.257833 0.253687 0.237988 0.290565 0.237881 0.241221 0.257411 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O N N C C C C C C C C C C C C C C C C C C C C -0.250358 -0.237552 -0.215182 -0.218318 -0.261917 -0.256355 0.269740 0.268424 0.013648 0.015841 0.018337 0.016134 -0.000092 0.001544 0.000335 -0.000804 -0.062872 0.005440 0.006098 0.233619 0.190316 0.165667 0.086588 0.014152 0.232906 -0.035339 0.00000 -3.63677554e-01 6.35997132e-02 -4.44589237e-01 2.77584134e+02 -1.98446534e-01 2.34905676e+02 4.17250445e+00 -9.56764460e+00 1.95116898e+02 -28.7724 -20.3918 -0.0004 0.0007 0.0009 1.4717 7.5536 11.9302 24.2162 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -24.6682 7.3798 24.0799 32.1810 37.9424 56.9047 61.2746 68.1650 89.8559 95.8700 109.4419 139.8227 158.6975 164.6408 175.5681 184.0754 202.9605 216.6228 219.1906 220.6992 247.9673 254.9886 298.8011 331.7147 341.3674 373.4198 392.2548 405.0163 408.8832 431.6431 440.6333 445.5917 451.6467 457.2994 468.5920 475.3876 480.0669 545.6501 555.9589 570.9826 610.4527 682.4369 707.3033 715.2960 734.8000 741.6576 763.9618 775.0758 791.9156 795.2756 810.9274 825.0864 836.2466 847.8486 865.6561 889.3957 897.5757 898.6255 905.4235 923.2397 923.7573 930.6416 943.9988 983.4640 987.9241 1005.7185 1032.2927 1044.0992 1046.9988 1055.2380 1061.6000 1062.9477 1070.7906 1077.1250 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