Gaussian 09 GINC-KIMIK2062 CBGUSER 000016344 EM64L-G09RevD.01 21-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 375.1654999999997 0 1 AuxInfo=1/0/N:5,6,7,8,9,24,25,26,27,10,11,20,21,22,23,12,13,14,15,16,17,18,19,1,2,3,4/E:(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)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,20.3,21.3,22.3,23.3/rA:59ClClNNCCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s3s10;s4s11;s3;s4;s14;s15;s1s16;s2s17;s16;s17;s18;s19;s20;s21;s22s24;s23s25;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s3;s4;s14;s14;s15;s15;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24534.inp" -scrdir="/scratch/" chk=000016344.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000016344 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 35 35 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 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 1.0078250 1.0078250 3 3 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R59 R60 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27 18 19 12 14 46 13 15 47 6 7 28 29 8 30 31 9 32 33 10 34 35 11 36 37 12 38 39 13 40 41 42 43 44 45 16 48 49 17 50 51 18 20 19 21 22 23 24 52 25 53 26 54 27 55 26 56 27 57 58 59 1.726 1.7259 1.4591 1.4558 1.0201 1.458 1.4561 1.0202 1.5305 1.5297 1.0969 1.0968 1.5303 1.0967 1.0966 1.5304 1.0968 1.0968 1.5319 1.0971 1.0972 1.5316 1.0967 1.0963 1.5283 1.0978 1.0978 1.5302 1.0974 1.0972 1.0968 1.0964 1.097 1.0968 1.5056 1.0961 1.0991 1.5056 1.0964 1.0988 1.395 1.395 1.395 1.395 1.3949 1.3949 1.3949 1.0868 1.3949 1.0869 1.3948 1.087 1.3948 1.087 1.3948 1.0861 1.3947 1.0862 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 14 13 13 15 6 6 6 7 7 28 5 5 5 8 8 30 5 5 5 9 9 32 6 6 6 10 10 34 7 7 7 11 11 36 8 8 8 12 12 38 9 9 9 13 13 40 3 3 3 10 10 42 4 4 4 11 11 44 3 3 3 16 16 48 4 4 4 17 17 50 14 14 18 15 15 19 1 1 16 2 2 17 16 16 24 17 17 25 18 18 26 19 19 27 20 20 26 21 21 27 22 22 24 23 23 25 3 3 3 4 4 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 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 14 46 46 15 47 47 7 28 29 28 29 29 8 30 31 30 31 31 9 32 33 32 33 33 10 34 35 34 35 35 11 36 37 36 37 37 12 38 39 38 39 39 13 40 41 40 41 41 10 42 43 42 43 43 11 44 45 44 45 45 16 48 49 48 49 49 17 50 51 50 51 51 18 20 20 19 21 21 16 22 22 17 23 23 24 52 52 25 53 53 26 54 54 27 55 55 26 56 56 27 57 57 24 58 58 25 59 59 110.8653 109.317 109.6861 110.8982 109.1477 109.5929 111.3424 109.5325 109.6071 109.4484 109.6646 107.1512 111.1921 109.5528 109.8311 109.3939 109.6008 107.1819 111.3208 109.6318 109.4944 109.4982 109.6426 107.1599 113.4495 109.1477 109.319 109.1603 108.7985 106.7481 111.2119 109.5395 109.2777 109.5489 109.9665 107.2085 113.299 108.7954 108.8601 109.5736 109.3827 106.7157 113.5105 109.5479 109.1378 109.5665 108.2671 106.5691 110.1897 110.3913 110.0263 109.1675 109.0886 107.9312 112.3678 109.9763 109.9808 108.0105 108.8806 107.4822 111.8662 111.1815 109.716 110.6047 108.4302 104.7638 111.872 111.4498 109.4206 110.7299 108.2578 104.8149 121.6507 118.3569 119.9923 121.6485 118.354 119.9975 121.3073 118.6944 119.9983 121.3098 118.6983 119.9919 120.0004 120.8898 119.1096 119.9971 120.9044 119.0984 120.0026 120.9077 119.0897 120.0076 120.9026 119.0898 120.0028 120.0042 119.993 120.0077 120.0056 119.9867 120.0036 120.005 119.9914 119.9982 120.0123 119.9895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 46 46 46 12 12 12 46 46 46 15 15 15 47 47 47 13 13 13 47 47 47 7 7 7 28 28 28 29 29 29 6 6 6 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 5 5 5 32 32 32 33 33 33 6 6 6 34 34 34 35 35 35 7 7 7 36 36 36 37 37 37 8 8 8 38 38 38 39 39 39 9 9 9 40 40 40 41 41 41 3 3 48 48 49 49 4 4 50 50 51 51 14 14 20 20 14 14 18 18 15 15 21 21 15 15 19 19 1 1 16 16 2 2 17 17 16 16 52 52 17 17 53 53 18 18 54 54 19 19 55 55 20 20 56 56 21 21 57 57 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 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 7 7 7 7 7 7 7 7 7 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 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 12 12 12 12 12 12 14 14 14 14 14 14 13 13 13 13 13 13 15 15 15 15 15 15 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 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 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 27 10 42 43 10 42 43 16 48 49 16 48 49 11 44 45 11 44 45 17 50 51 17 50 51 8 30 31 8 30 31 8 30 31 9 32 33 9 32 33 9 32 33 10 34 35 10 34 35 10 34 35 11 36 37 11 36 37 11 36 37 12 38 39 12 38 39 12 38 39 13 40 41 13 40 41 13 40 41 3 42 43 3 42 43 3 42 43 4 44 45 4 44 45 4 44 45 18 20 18 20 18 20 19 21 19 21 19 21 1 22 1 22 24 52 24 52 2 23 2 23 25 53 25 53 26 54 26 54 27 55 27 55 26 56 26 56 27 57 27 57 24 58 24 58 25 59 25 59 22 58 22 58 23 59 23 59 -178.7569 -58.0994 60.9187 -57.7177 62.9398 -178.0421 -179.7017 -55.4947 59.9212 59.4772 -176.3158 -60.8998 177.161 56.8073 -61.3751 56.3276 -64.0262 177.7914 179.6507 -55.7715 59.6846 -59.7794 64.7983 -179.7456 -178.461 -57.4208 60.0521 -57.2684 63.7719 -178.7553 60.0242 -178.9356 -61.4627 178.6701 57.3622 -59.933 57.4284 -63.8795 178.8253 -59.8486 178.8435 61.5483 177.0441 -60.9963 55.4247 55.9106 177.8702 -65.7088 -61.3347 60.6249 177.0459 178.7919 -59.9695 57.2051 -59.8222 61.4164 178.591 57.4815 178.7201 -64.1053 178.8452 -59.0225 56.9105 56.8926 179.0249 -65.0421 -59.245 62.8873 178.8203 176.899 -60.2798 56.0495 55.666 178.4872 -65.1835 -61.9167 60.9045 177.2338 -179.8861 58.7247 -58.9985 58.4164 -62.9728 179.304 -58.2437 -179.633 62.6438 62.4962 -176.0202 -59.5941 -60.3147 61.1689 177.595 -176.1655 -54.6819 61.7442 90.0241 -90.0061 -34.5048 145.465 -148.8515 31.1183 90.0246 -89.9988 -34.9529 145.0237 -149.3304 30.6462 -0.0235 179.9729 -179.9928 0.0036 -179.9785 0.171 -0.0082 -179.8587 -0.0199 179.9805 -179.9961 0.0043 -179.9814 0.1576 -0.0044 -179.8655 -179.9989 -0.0081 0.0046 179.9953 -179.9995 -0.0004 0.0001 179.9992 0.0046 -179.949 179.8578 -0.0958 0.0001 -179.954 179.8637 -0.0905 -0.0082 179.9855 -179.9991 -0.0054 -0.0044 179.9861 179.9965 -0.013 0.0036 -179.9901 179.9572 -0.0365 0.0043 -179.9862 179.9585 -0.032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 334 354 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 59 59 59 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= 27495 NPrTT= 135082 LenC2= 16455 LenP2D= 49061. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 350 RedAO= T EigKep= 7.46D-04 NBF= 350 NBsUse= 350 1.00D-06 EigRej= -1.00D+00 NBFU= 350 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 334 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00203 0.00320 0.00355 0.00362 0.00365 0.00373 0.00382 0.00474 0.00548 0.00693 0.00803 0.00900 0.00927 0.01023 0.01539 0.01544 0.02106 0.02152 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02158 0.02158 0.02158 0.02160 0.02162 0.02188 0.02204 0.02626 0.03431 0.03458 0.03464 0.03469 0.03475 0.03492 0.03570 0.04431 0.04630 0.04798 0.04808 0.04809 0.04814 0.04815 0.04822 0.04879 0.05175 0.05379 0.05572 0.05593 0.06515 0.06625 0.08385 0.08403 0.08413 0.08457 0.08457 0.08461 0.08565 0.09151 0.09273 0.09761 0.09807 0.11508 0.11954 0.12199 0.12264 0.12276 0.12293 0.12298 0.12353 0.12405 0.12770 0.12847 0.13121 0.13272 0.15617 0.15928 0.15999 0.16000 0.16000 0.16001 0.16003 0.16007 0.16622 0.21713 0.21831 0.21907 0.21907 0.21915 0.21921 0.21953 0.21964 0.21998 0.21999 0.22075 0.22124 0.22501 0.22578 0.22979 0.23184 0.23845 0.24473 0.24897 0.24995 0.25037 0.25447 0.27265 0.29285 0.29296 0.29380 0.29410 0.29431 0.29570 0.29612 0.30442 0.31797 0.32126 0.32886 0.33683 0.33803 0.33833 0.33918 0.33935 0.33977 0.33993 0.34000 0.34002 0.34012 0.34035 0.34038 0.34042 0.34043 0.34049 0.34052 0.34058 0.34066 0.34094 0.34142 0.34207 0.34751 0.35147 0.35161 0.35176 0.35181 0.35262 0.35268 0.35268 0.35356 0.36249 0.37235 0.37276 0.37496 0.42121 0.42317 0.42522 0.42598 0.44291 0.44396 0.46065 0.46405 0.46455 0.46478 0.46482 0.46491 0.46533 0.49813 RFO step: Lambda=-1.48646405D-08. 1 2 0.00081714 0.00000016 0.00000008 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 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 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 3.45441 3.47509 2.79224 2.79545 1.94509 2.80216 2.80805 1.94919 2.92030 2.92047 2.09834 2.09765 2.92012 2.09855 2.09743 2.91911 2.09945 2.09845 2.91957 2.09773 2.09838 2.91901 2.09866 2.09172 2.91144 2.10047 2.09211 2.91500 2.09989 2.09611 2.11989 2.09523 2.11597 2.09637 2.87082 2.09143 2.11584 2.87005 2.11026 2.09210 2.67495 2.68259 2.67324 2.68357 2.66173 2.66219 2.66948 2.07311 2.66670 2.07089 2.67195 2.06713 2.66985 2.06686 2.67005 2.06947 2.67254 2.06936 2.06973 2.06961 2.00616 1.95981 1.95146 1.98118 1.93662 1.93146 1.97783 1.90602 1.90923 1.90599 1.90680 1.85387 1.97785 1.90510 1.90894 1.90615 1.90766 1.85405 1.97692 1.90492 1.90616 1.91016 1.90834 1.85326 1.97378 1.90665 1.90523 1.90883 1.91045 1.85513 1.97277 1.90687 1.92444 1.90155 1.89963 1.85473 1.97153 1.90292 1.92421 1.90671 1.89540 1.85969 1.98540 1.91175 1.91309 1.90460 1.89186 1.85236 1.93759 1.96817 1.88281 1.90413 1.90981 1.85900 1.94354 1.95814 1.88098 1.90958 1.90843 1.86064 1.93180 1.87425 1.97417 1.91817 1.89756 1.86639 1.93714 1.96149 1.87899 1.91025 1.90541 1.86838 2.14969 2.09453 2.03873 2.14879 2.09998 2.03421 2.09328 2.04899 2.14080 2.08960 2.04448 2.14906 2.12624 2.06427 2.09267 2.12512 2.06009 2.09795 2.07917 2.09459 2.10941 2.07351 2.09795 2.11173 2.08886 2.09588 2.09843 2.09221 2.09432 2.09666 2.09249 2.08619 2.10450 2.09219 2.08638 2.10461 3.13508 -1.00525 1.04270 -0.89124 1.25162 -2.98361 -3.06637 -0.97253 1.08250 0.95583 3.04968 -1.17848 -3.11402 1.02209 -1.02096 0.98113 -1.16595 3.07418 -3.07012 -0.92446 1.12872 -0.87933 1.26633 -2.96367 -3.13980 -1.01142 1.01026 -1.01097 1.11741 3.13910 1.01117 3.13956 -1.12195 3.11412 0.98136 -1.03773 0.98527 -1.14749 3.11661 -1.03550 3.11492 1.09583 3.11348 -1.03953 0.98224 0.98568 3.11586 -1.14556 -1.03588 1.09430 3.11607 -3.12763 -1.00728 1.02499 -0.99778 1.12256 -3.12836 1.02545 -3.13739 -1.10512 -3.13810 -1.01482 1.02101 1.01613 3.13941 -1.10795 -1.00979 1.11350 -3.13386 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0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00004 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00004 0.00000 -0.00003 -0.00001 0.00002 0.00001 0.00004 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00003 0.00003 -0.00001 0.00002 0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00004 0.00003 0.00002 -0.00001 0.00000 -0.00001 -0.00003 0.00002 0.00002 0.00000 -0.00002 0.00001 -0.00004 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00003 0.00003 -0.00003 0.00000 0.00002 -0.00006 0.00002 -0.00001 0.00000 0.00001 -0.00004 0.00001 -0.00001 -0.00001 0.00003 -0.00007 0.00007 -0.00002 -0.00002 -0.00002 -0.00003 0.00005 0.00002 0.00001 -0.00008 0.00005 -0.00005 0.00005 0.00001 0.00001 -0.00006 -0.00002 -0.00006 0.00001 0.00004 0.00009 -0.00007 0.00001 -0.00006 0.00002 0.00003 0.00007 -0.00002 0.00005 -0.00004 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00006 0.00003 0.00003 -0.00007 0.00003 0.00001 -0.00004 0.00004 0.00002 -0.00004 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00003 0.00000 -0.00003 0.00003 0.00020 0.00024 0.00022 0.00013 0.00016 0.00014 0.00009 0.00005 0.00011 0.00015 0.00012 0.00018 -0.00004 -0.00008 -0.00010 -0.00009 -0.00013 -0.00015 -0.00022 -0.00024 -0.00019 -0.00019 -0.00021 -0.00016 0.00004 0.00007 0.00004 0.00007 0.00011 0.00007 0.00002 0.00005 0.00002 0.00046 0.00045 0.00049 0.00042 0.00042 0.00045 0.00048 0.00047 0.00050 -0.00013 -0.00013 -0.00014 -0.00017 -0.00017 -0.00018 -0.00013 -0.00013 -0.00013 0.00015 0.00018 0.00012 0.00017 0.00021 0.00014 0.00012 0.00016 0.00009 -0.00022 -0.00020 -0.00019 -0.00023 -0.00021 -0.00020 -0.00022 -0.00019 -0.00018 0.00002 -0.00007 -0.00009 -0.00003 -0.00013 -0.00015 0.00003 -0.00007 -0.00009 0.00009 0.00010 0.00005 0.00008 0.00009 0.00004 0.00009 0.00009 0.00004 -0.00015 -0.00010 -0.00005 -0.00008 -0.00003 0.00002 -0.00006 -0.00001 0.00004 -0.00021 -0.00019 -0.00016 -0.00013 -0.00029 -0.00027 0.00043 0.00049 0.00046 0.00052 0.00034 0.00040 0.00020 0.00005 0.00018 0.00003 -0.00009 -0.00006 -0.00007 -0.00004 0.00004 0.00006 -0.00001 0.00000 -0.00004 -0.00004 0.00002 0.00002 -0.00013 -0.00011 0.00003 0.00004 0.00000 0.00000 -0.00001 -0.00002 0.00006 0.00004 0.00002 0.00001 -0.00003 -0.00002 -0.00003 -0.00002 -0.00004 -0.00003 -0.00005 -0.00004 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00002 0.00001 0.00001 0.00000 3.45449 3.47512 2.79232 2.79554 1.94510 2.80219 2.80810 1.94918 2.92028 2.92046 2.09836 2.09765 2.92012 2.09856 2.09744 2.91908 2.09946 2.09846 2.91957 2.09772 2.09838 2.91899 2.09868 2.09173 2.91143 2.10046 2.09211 2.91496 2.09990 2.09612 2.11987 2.09524 2.11597 2.09637 2.87080 2.09142 2.11580 2.87005 2.11023 2.09209 2.67497 2.68260 2.67328 2.68357 2.66172 2.66219 2.66947 2.07312 2.66669 2.07090 2.67195 2.06713 2.66984 2.06686 2.67005 2.06946 2.67254 2.06936 2.06973 2.06961 2.00614 1.95979 1.95143 1.98121 1.93661 1.93149 1.97786 1.90603 1.90922 1.90600 1.90680 1.85383 1.97788 1.90512 1.90893 1.90615 1.90765 1.85402 1.97694 1.90493 1.90616 1.91014 1.90835 1.85322 1.97379 1.90665 1.90523 1.90882 1.91045 1.85512 1.97280 1.90690 1.92441 1.90155 1.89965 1.85467 1.97155 1.90291 1.92422 1.90673 1.89536 1.85970 1.98539 1.91174 1.91312 1.90453 1.89193 1.85234 1.93757 1.96815 1.88278 1.90417 1.90983 1.85901 1.94346 1.95819 1.88093 1.90963 1.90844 1.86065 1.93174 1.87423 1.97411 1.91818 1.89761 1.86648 1.93707 1.96150 1.87894 1.91026 1.90544 1.86845 2.14968 2.09459 2.03869 2.14879 2.10001 2.03418 2.09328 2.04898 2.14081 2.08963 2.04446 2.14904 2.12627 2.06421 2.09270 2.12516 2.06002 2.09798 2.07918 2.09455 2.10945 2.07353 2.09790 2.11176 2.08885 2.09587 2.09845 2.09220 2.09431 2.09667 2.09248 2.08617 2.10452 2.09219 2.08635 2.10464 3.13528 -1.00502 1.04292 -0.89111 1.25178 -2.98347 -3.06629 -0.97247 1.08261 0.95598 3.04980 -1.17830 -3.11406 1.02201 -1.02106 0.98104 -1.16608 3.07404 -3.07034 -0.92471 1.12854 -0.87952 1.26612 -2.96382 -3.13976 -1.01135 1.01030 -1.01090 1.11752 3.13917 1.01119 3.13961 -1.12193 3.11458 0.98181 -1.03724 0.98570 -1.14707 3.11706 -1.03503 3.11539 1.09633 3.11335 -1.03966 0.98210 0.98550 3.11568 -1.14574 -1.03601 1.09417 3.11593 -3.12748 -1.00709 1.02511 -0.99761 1.12277 -3.12821 1.02557 -3.13723 -1.10503 -3.13833 -1.01501 1.02082 1.01590 3.13921 -1.10815 -1.01001 1.11331 -3.13405 -3.10828 -0.97191 1.05381 1.05150 -3.09531 -1.06959 -0.96386 1.17251 -3.08495 3.11777 0.93836 -1.08924 0.99662 -1.18280 3.07279 -1.02519 3.07858 1.05098 1.12978 -2.97873 -0.94686 -1.01056 1.16412 -3.08719 -3.02057 -0.84590 1.18598 1.38953 -1.72849 -0.67775 2.48741 -2.71526 0.44990 1.59181 -1.52686 -0.58311 2.58140 -2.62300 0.54150 0.04865 -3.10936 -3.11582 0.00936 3.10621 -0.03819 -0.01327 3.12551 -0.00136 -3.13148 3.11812 -0.01200 3.13194 -0.00189 0.01181 -3.12202 3.12616 -0.01165 0.00059 -3.13722 -3.12684 0.01380 0.00356 -3.13899 0.00727 -3.13941 -3.13147 0.00504 -0.00338 3.13841 3.13028 -0.01111 -0.00707 3.14033 3.13071 -0.00508 0.00553 -3.13861 -3.13510 0.00395 0.00325 3.13897 -3.13324 0.00248 -0.00560 3.13856 3.13579 -0.00324 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000004 0.004237 0.000817 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.772650e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27 18 19 12 14 46 13 15 47 6 7 28 29 8 30 31 9 32 33 10 34 35 11 36 37 12 38 39 13 40 41 42 43 44 45 16 48 49 17 50 51 18 20 19 21 22 23 24 52 25 53 26 54 27 55 26 56 27 57 58 59 1.828 1.8389 1.4776 1.4793 1.0293 1.4828 1.486 1.0315 1.5454 1.5454 1.1104 1.11 1.5453 1.1105 1.1099 1.5447 1.111 1.1105 1.545 1.1101 1.1104 1.5447 1.1106 1.1069 1.5407 1.1115 1.1071 1.5426 1.1112 1.1092 1.1218 1.1087 1.1197 1.1093 1.5192 1.1067 1.1197 1.5188 1.1167 1.1071 1.4155 1.4196 1.4146 1.4201 1.4085 1.4088 1.4126 1.097 1.4112 1.0959 1.4139 1.0939 1.4128 1.0937 1.4129 1.0951 1.4142 1.0951 1.0953 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 14 13 13 15 6 6 6 7 7 28 5 5 5 8 8 30 5 5 5 9 9 32 6 6 6 10 10 34 7 7 7 11 11 36 8 8 8 12 12 38 9 9 9 13 13 40 3 3 3 10 10 42 4 4 4 11 11 44 3 3 3 16 16 48 4 4 4 17 17 50 14 14 18 15 15 19 1 1 16 2 2 17 16 16 24 17 17 25 18 18 26 19 19 27 20 20 26 21 21 27 22 22 24 23 23 25 3 3 3 4 4 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 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 14 46 46 15 47 47 7 28 29 28 29 29 8 30 31 30 31 31 9 32 33 32 33 33 10 34 35 34 35 35 11 36 37 36 37 37 12 38 39 38 39 39 13 40 41 40 41 41 10 42 43 42 43 43 11 44 45 44 45 45 16 48 49 48 49 49 17 50 51 50 51 51 18 20 20 19 21 21 16 22 22 17 23 23 24 52 52 25 53 53 26 54 54 27 55 55 26 56 56 27 57 57 24 58 58 25 59 59 114.9444 112.2886 111.8105 113.5135 110.9599 110.6646 113.3211 109.2069 109.3907 109.2054 109.2518 106.219 113.3225 109.1543 109.3739 109.2144 109.3009 106.2294 113.2692 109.1438 109.2148 109.4439 109.34 106.1838 113.0894 109.2427 109.1619 109.368 109.4609 106.2909 113.0316 109.2554 110.2623 108.951 108.8405 106.2682 112.9603 109.0292 110.2492 109.2466 108.5983 106.5524 113.7552 109.5349 109.612 109.1253 108.3955 106.1324 111.0155 112.7678 107.8771 109.0985 109.4243 106.5127 111.3567 112.193 107.7721 109.4106 109.3451 106.6068 110.684 107.3866 113.1114 109.9029 108.7224 106.9364 110.9897 112.3854 107.6585 109.449 109.1717 107.0501 123.1683 120.008 116.8108 123.1165 120.32 116.5514 119.9364 117.3986 122.6588 119.725 117.14 123.1319 121.8245 118.274 119.9013 121.7605 118.0344 120.2037 119.1279 120.0112 120.8606 118.8032 120.2034 120.9934 119.683 120.0853 120.2311 119.8749 119.9955 120.1296 119.8906 119.5298 120.5788 119.8738 119.5406 120.5855 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 46 46 46 12 12 12 46 46 46 15 15 15 47 47 47 13 13 13 47 47 47 7 7 7 28 28 28 29 29 29 6 6 6 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 5 5 5 32 32 32 33 33 33 6 6 6 34 34 34 35 35 35 7 7 7 36 36 36 37 37 37 8 8 8 38 38 38 39 39 39 9 9 9 40 40 40 41 41 41 3 3 48 48 49 49 4 4 50 50 51 51 14 14 20 20 14 14 18 18 15 15 21 21 15 15 19 19 1 1 16 16 2 2 17 17 16 16 52 52 17 17 53 53 18 18 54 54 19 19 55 55 20 20 56 56 21 21 57 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 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 7 7 7 7 7 7 7 7 7 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 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 12 12 12 12 12 12 14 14 14 14 14 14 13 13 13 13 13 13 15 15 15 15 15 15 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 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 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 10 42 43 10 42 43 16 48 49 16 48 49 11 44 45 11 44 45 17 50 51 17 50 51 8 30 31 8 30 31 8 30 31 9 32 33 9 32 33 9 32 33 10 34 35 10 34 35 10 34 35 11 36 37 11 36 37 11 36 37 12 38 39 12 38 39 12 38 39 13 40 41 13 40 41 13 40 41 3 42 43 3 42 43 3 42 43 4 44 45 4 44 45 4 44 45 18 20 18 20 18 20 19 21 19 21 19 21 1 22 1 22 24 52 24 52 2 23 2 23 25 53 25 53 26 54 26 54 27 55 27 55 26 56 26 56 27 57 27 57 24 58 24 58 25 59 25 59 22 58 22 58 23 59 23 179.6266 -57.5968 59.7425 -51.0643 71.7123 -170.9484 -175.6901 -55.7216 62.0226 54.7653 174.7337 -67.522 -178.42 58.5615 -58.4967 56.2146 -66.8039 176.1378 -175.9049 -52.9679 64.6712 -50.3818 72.5552 -169.8057 -179.8975 -57.95 57.8839 -57.9244 64.0232 179.857 57.9358 179.8834 -64.2828 178.426 56.2278 -59.4575 56.452 -65.7462 178.5685 -59.33 178.4717 62.7864 178.3893 -59.5605 56.2783 56.4753 178.5255 -65.6357 -59.3515 62.6987 178.5376 -179.1997 -57.7127 58.7276 -57.1689 64.3181 -179.2416 58.7537 -179.7593 -63.319 -179.8002 -58.1448 58.4994 58.2198 179.8752 -63.4807 -57.8567 63.7987 -179.5572 -178.0928 -55.6822 60.384 60.2487 -177.3407 -61.2745 -55.2266 67.184 -176.7498 178.63 53.7582 -62.4119 57.0972 -67.7746 176.0553 -58.7437 176.3844 60.2144 64.7397 -170.6631 -54.2484 -57.8963 66.701 -176.8844 -173.063 -48.4657 67.9489 79.6262 -99.0243 -38.8236 142.5259 -155.5563 25.7932 91.1794 -87.5111 -33.4357 147.8737 -150.3067 31.0027 2.7755 -178.156 -178.5339 0.5347 177.9778 -2.1852 -0.7566 179.0805 -0.0805 -179.4239 178.6559 -0.6875 179.4493 -0.1058 0.6753 -178.8798 179.1232 -0.6609 0.0324 -179.7517 -179.1548 0.7907 0.2045 -179.85 0.4133 -179.8775 -179.4211 0.2881 -0.1922 179.8188 179.3535 -0.6356 -0.4029 179.9293 179.3794 -0.2885 0.3168 -179.8291 -179.6283 0.2258 0.1863 179.8506 -179.5225 0.1418 -0.3221 179.8253 179.667 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 375.1654999999997 AuxInfo=1/0/N:5,6,7,8,9,24,25,26,27,10,11,20,21,22,23,12,13,14,15,16,17,18,19,1,2,3,4/E:(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)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,20.3,21.3,22.3,23.3/rA:59ClClNNCCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s3s10;s4s11;s3;s4;s14;s15;s1s16;s2s17;s16;s17;s18;s19;s20;s21;s22s24;s23s25;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s3;s4;s14;s14;s15;s15;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3824041 0.0238609 0.0232830 -9.95464 -9.91798 -9.91639 -9.91574 -9.91487 -9.91248 -9.90999 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6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 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 57 H 1S 2S 58 H 1S 2S 59 H 1S 2S 1 0.0058 1.3004 -2.4118 2.7401 -166.4883 -169.6821 -174.3662 18.5694 -4.3842 -1.8489 3.6906 0.4967 -4.1873 18.5694 -4.3842 -1.8489 317.7785 1.3648 -71.9517 -61.5337 25.7178 -85.2426 -2.2944 1.8202 -31.8232 -19.1597 -50621.3280 -2569.4488 -1218.6584 2415.5383 522.1837 745.2913 64.1781 234.6550 52.6426 -8864.2522 -9003.9642 -625.2917 -254.0626 47.6900 218.9958 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 375.1654999999997 AuxInfo=1/0/N:5,6,7,8,9,24,25,26,27,10,11,20,21,22,23,12,13,14,15,16,17,18,19,1,2,3,4/E:(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)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,20.3,21.3,22.3,23.3/rA:59ClClNNCCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s3s10;s4s11;s3;s4;s14;s15;s1s16;s2s17;s16;s17;s18;s19;s20;s21;s22s24;s23s25;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s3;s4;s14;s14;s15;s15;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3560266 0.0237948 0.0231275 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 295 298 298 298 298 MxSgAt= 59 MxSgA2= 59. 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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= 27495 NPrTT= 135082 LenC2= 16363 LenP2D= 48654. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 350 RedAO= T EigKep= 8.32D-04 NBF= 350 NBsUse= 350 1.00D-06 EigRej= -1.00D+00 NBFU= 350 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= 293 293 294 295 296 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -1923.05605711160 -1923.22379890670 -0.167741795105 -1923.62729368591 -0.403494779206 -1923.62665182608 0.000641859830 -1923.66346120283 -0.036809376748 -1923.66446167658 -0.001000473747 -1923.66449867874 -0.000037002168 -1923.66450638335 -0.000007704602 -1923.66474865609 -0.000242272742 -1923.66475184962 -0.000003193531 -1923.66475042515 0.000001424474 -1923.66475261170 -0.000002186551 -1923.66475261688 -0.000000005184 -1923.66475261724 -0.000000000356 -1923.66475261726 -0.000000000022 -1923.66475261724 0.000000000015 -1923.66475262 16 1.917487611242e+03 -9.171070638874e+03 3.003247179402e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 390368 IEndB= 390368 NGot= 402653184 MDV= 402402307 LenX= 402402307 LenY= 402279366 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. 2.28127700e-03 5.11635128e-01 -9.48892420e-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 57 58 59 17 17 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.022527773 -0.031302381 0.020256572 -0.005803929 0.028355897 0.036803907 -0.001990065 -0.006856623 0.011940529 0.008938677 -0.005917913 -0.005163403 0.002957704 0.007214322 0.008399686 0.001544985 -0.006491818 -0.007554074 -0.003358106 -0.006048444 -0.007920907 0.005467286 0.001933090 0.001472109 0.000394062 0.003438547 0.008513385 -0.004933661 -0.002871366 0.001102748 -0.002447535 -0.003608835 -0.006338452 -0.009792465 0.006941865 0.009645616 0.010338964 0.006518509 0.004603801 0.009631189 -0.002129705 -0.007629587 -0.008499822 -0.002630715 -0.009041895 -0.022500485 -0.005696512 -0.009531757 0.008060484 0.023505205 -0.003489829 0.021020302 0.021382657 -0.009466558 0.001193621 -0.026142191 -0.024544182 0.006833675 0.005639915 -0.001938260 -0.000218973 -0.008677079 -0.006151367 0.008206798 -0.005202068 0.010436155 -0.007571107 -0.007797386 0.010391191 0.006941958 0.011109879 -0.006257047 0.002748019 -0.007615934 -0.011148753 0.008682249 0.002704070 0.001994897 -0.003372353 -0.008667579 0.000216140 -0.000102921 0.000807446 -0.007816914 -0.002204609 -0.007400038 0.000163260 0.001749017 0.007987086 -0.000005538 0.000156648 -0.000788664 0.007841063 0.002806679 0.007828709 0.000053238 0.000068107 -0.000902198 0.008023289 -0.002180755 -0.007905496 0.000382180 -0.001963261 0.000812501 -0.008337355 -0.000579229 0.001092715 -0.007910962 -0.003514836 -0.005597249 -0.000997009 0.002712086 0.008097123 -0.000789610 0.003078389 -0.001184816 0.005739269 -0.000254825 -0.001814561 0.008187227 0.001823830 0.007353263 0.000257760 -0.004643331 -0.000858394 -0.015887231 0.000702280 -0.006830897 0.001094492 -0.008588671 0.013144808 0.003911220 -0.001264895 -0.000020298 -0.007359916 0.003650138 0.009651348 0.003664849 0.002201283 -0.006675132 0.008806619 -0.004273262 -0.004376904 0.006343775 0.002942087 0.000692429 -0.014976355 -0.009935395 0.007719345 0.007327718 0.003841999 0.000590790 -0.005527925 -0.004793840 0.000808537 -0.005187883 0.003591515 0.005007953 -0.002437202 0.000200946 -0.004128591 0.004391872 -0.002468021 0.000315256 0.005458827 0.003742180 0.004603277 -0.002860111 0.000636672 -0.004072448 -0.004935390 0.005725353 0.000463164 0.002549466 -0.002805058 -0.005507472 0.001232615 0.036803907 0.008605312 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1923.69071525853 -1923.69072505210 -0.000009793574 -1923.69072497626 0.000000075838 -1923.69072510287 -0.000000126609 -1923.69072510796 -0.000000005083 -1923.69072510959 -0.000000001635 -1923.69072510967 -0.000000000079 -1923.69072510964 0.000000000029 -1923.69072511 8 1.915648422681e+03 -9.108052337912e+03 2.972955460033e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 390368 IEndB= 390368 NGot= 402653184 MDV= 402402307 LenX= 402402307 LenY= 402279366 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.703867 -100.694909 -13.977601 -13.975547 -9.968990 -9.963933 -9.929592 -9.926554 -9.925446 -9.925015 -9.921830 -9.919799 -9.918068 -9.917069 -9.916593 -9.915930 -9.915645 -9.913976 -9.913954 -9.912396 -9.887360 -9.885029 -9.884915 -9.882360 -9.880942 -9.880421 -9.876950 -9.182866 -9.173931 -7.008389 -6.999635 -6.995050 -6.994691 -6.986137 -6.985515 -0.825706 -0.823772 -0.804351 -0.800720 -0.759915 -0.755040 -0.725506 -0.713356 -0.704095 -0.693936 -0.674029 -0.669441 -0.665298 -0.638790 -0.613052 -0.596514 -0.574023 -0.555936 -0.552274 -0.542935 -0.532431 -0.531810 -0.518084 -0.507253 -0.505414 -0.465908 -0.463058 -0.437611 -0.435060 -0.425320 -0.419842 -0.419236 -0.416129 -0.406641 -0.404614 -0.403270 -0.395394 -0.389141 -0.384764 -0.381785 -0.378773 -0.367327 -0.361337 -0.357004 -0.350223 -0.347558 -0.345384 -0.340558 -0.336967 -0.333285 -0.320632 -0.317801 -0.315684 -0.313634 -0.311160 -0.302483 -0.298283 -0.294724 -0.290692 -0.284799 -0.281833 -0.280833 -0.272795 -0.270588 -0.269312 -0.266693 -0.259855 -0.254563 -0.234593 -0.232819 -0.222795 -0.216947 -0.165770 -0.162919 -0.051213 -0.047620 -0.046897 -0.045124 -0.018959 -0.008412 0.072273 0.072749 0.086133 0.086749 0.089133 0.090002 0.097943 0.102949 0.106504 0.110190 0.112629 0.113320 0.122107 0.127055 0.128002 0.128787 0.133249 0.135089 0.137041 0.140187 0.143964 0.151372 0.151684 0.154914 0.157108 0.162631 0.164941 0.169950 0.170582 0.172377 0.176871 0.183030 0.185161 0.192221 0.193346 0.195209 0.199630 0.202928 0.207937 0.209411 0.218437 0.220203 0.224172 0.227215 0.227777 0.235690 0.239474 0.241950 0.245229 0.250839 0.254955 0.257057 0.263311 0.266260 0.271361 0.272876 0.274516 0.282810 0.286597 0.297337 0.298191 0.309259 0.310614 0.313353 0.316238 0.325282 0.328548 0.330897 0.332981 0.334436 0.335945 0.339984 0.341791 0.347173 0.352354 0.354167 0.356145 0.358186 0.360614 0.362865 0.364545 0.369889 0.380500 0.381181 0.385227 0.388264 0.396071 0.400016 0.402254 0.402373 0.403789 0.406975 0.410977 0.416871 0.427446 0.430531 0.432503 0.439670 0.444271 0.457052 0.459121 0.467795 0.474528 0.479978 0.487341 0.496828 0.507399 0.513161 0.516463 0.526508 0.528352 0.535218 0.538087 0.540535 0.543476 0.554239 0.560333 0.585648 0.602850 0.603491 0.611953 0.613942 0.616637 0.631254 0.648496 0.664133 0.679228 0.685026 0.686220 0.706544 0.714359 0.723586 0.730430 0.739402 0.744521 0.753182 0.767867 0.779686 0.808284 0.826900 0.834322 0.846082 0.855922 0.863203 0.879307 0.888898 0.901588 0.907349 0.909633 0.917082 0.923920 0.930182 0.945363 0.954461 0.975764 0.976059 0.986228 0.993754 0.998645 1.006104 1.019606 1.020217 1.026486 1.030228 1.032919 1.035073 1.052948 1.056594 1.077742 1.092953 1.103077 1.114872 1.126426 1.135206 1.138397 1.148410 1.153641 1.156514 1.162556 1.169529 1.178196 1.182837 1.186909 1.194362 1.203486 1.209780 1.219901 1.252853 1.275913 1.279368 1.303855 1.316972 1.339957 1.373879 1.442130 1.448140 1.457644 1.538520 1.569183 1.597141 5.882872 5.891875 5.912522 5.921175 5.934344 5.940630 8.840839 8.850753 22.302589 22.307442 22.495752 22.517799 22.522113 22.548228 22.559904 22.563618 22.577785 22.602014 22.619416 22.630299 22.643726 22.651438 22.653760 22.662353 22.669238 22.674343 22.687400 22.695833 22.698492 22.770721 22.773655 31.512385 31.519622 217.746026 217.756722 137.016874 137.016864 22.049087 22.048850 15.955647 15.955609 15.954662 15.954670 15.957699 15.957798 15.954745 15.956157 15.954722 15.956169 15.954850 15.954977 15.955919 15.955942 15.959054 15.959075 15.957750 15.958165 15.957674 15.958135 15.958164 15.958062 15.958023 21.398165 21.398135 20.479484 20.479151 20.497324 20.497348 20.497227 20.497725 1.721546 1.717930 1.909746 1.877685 2.281745 2.295861 1.336755 1.444747 1.551253 1.540611 1.673558 1.895784 1.881436 1.531298 1.559405 1.561777 1.518534 1.472291 1.487198 1.442625 1.556517 1.569962 1.384919 1.212151 1.227511 1.186147 1.196729 1.178021 1.261276 0.916266 1.459199 1.259838 1.192394 1.254723 1.299404 1.300963 1.122012 1.150921 1.540286 1.574909 1.109208 1.141919 1.247091 1.219822 1.300177 1.124633 1.168002 1.294944 1.218303 1.225635 1.342352 1.325342 1.432454 1.487211 1.494858 1.276417 1.247207 1.461683 1.715878 1.722140 1.210824 1.113987 1.172730 1.110745 2.280719 1.011538 2.332655 1.599716 1.205120 1.211874 1.626879 1.674592 1.647797 1.643929 1.444672 1.466794 1.524120 1.503216 2.665959 2.665851 1.324385 1.463041 1.370785 1.319236 0.991727 1.061659 1.175178 1.155578 1.271502 1.265857 1.263474 1.221452 1.141036 1.148789 1.172727 1.139252 1.198572 1.244549 1.170618 1.232575 1.253437 1.311813 1.247721 1.258496 1.083598 1.139160 1.349291 1.269671 1.231657 1.292437 1.293729 1.227966 1.249533 1.386312 1.253283 1.302483 1.104422 1.177881 1.237823 1.397578 1.260002 1.219578 1.334284 1.178974 1.290242 1.258403 1.551885 1.533500 1.374280 1.436503 1.315988 1.388295 1.449159 1.408594 1.337450 1.280874 1.341168 1.390475 1.654915 1.682776 1.222026 1.670155 1.086747 1.242488 1.277226 1.683357 1.465771 1.445024 1.468274 1.493062 1.678384 1.779476 1.844148 1.592003 1.869467 1.862782 1.884050 1.803885 1.587496 1.720830 1.743795 1.709991 1.765419 1.798796 1.802823 1.741662 1.599914 1.686599 1.964379 1.832109 1.797197 2.028564 1.947466 1.737259 2.188091 2.113061 2.180691 2.123873 1.839618 2.111874 2.188739 2.011926 2.043086 2.004202 2.062752 2.019132 2.638738 2.577266 1.934510 2.017743 2.314599 2.285238 2.309008 2.551033 2.074686 1.981489 1.532416 1.964746 2.427530 2.261679 2.731320 2.928890 2.188215 1.841733 2.233209 2.256124 2.795996 2.857673 2.734698 2.691337 2.381581 2.420502 2.532586 2.690450 2.719950 2.350785 2.294644 2.724916 2.806221 2.735957 2.830232 2.941733 2.641023 2.602088 2.741459 2.864983 2.932855 2.975228 2.942525 2.916992 2.943445 2.896300 2.907819 3.038556 2.829286 2.908168 2.892355 3.003643 3.021896 3.038088 2.974051 2.974551 3.118888 2.949409 2.945288 2.980032 2.798409 2.862163 2.726559 2.738156 2.655850 2.707158 2.719462 2.717551 2.644308 2.692545 2.690036 2.882690 2.655559 2.824666 2.582754 2.617619 2.705278 2.802139 2.857227 2.905543 2.802903 2.809174 2.905201 2.863792 2.900401 2.864785 2.835154 2.807271 2.913937 2.949704 2.894626 2.996487 3.613942 3.348469 16.518300 16.517932 16.580907 16.581152 16.512203 16.512587 34.875187 34.877383 57.406808 57.406731 57.415254 57.408326 57.408913 57.413665 57.406200 57.406250 57.409341 57.404176 57.403625 57.406539 57.401659 57.395804 57.394837 57.392068 57.389532 57.388065 57.378221 57.375656 57.371004 57.382895 57.383025 80.073753 80.073111 561.961368 561.963309 1.915648422681D+03 PT5839.600S 2017-04-21T12:49:07.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|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|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S 0.74381 1.22405 0.97446 1.00947 1.08905 0.92001 1.79841 1.79232 1.79824 0.22720 0.22788 0.22752 0.87325 0.79392 0.86803 0.84169 0.73811 0.85631 0.74381 1.22405 0.97441 1.00954 1.08725 0.92254 1.80215 1.79631 1.79061 0.22739 0.22742 0.22787 0.91551 0.84607 0.77396 0.94977 0.80408 0.69177 1.15938 0.83089 0.84123 0.75920 0.90342 0.94267 1.20355 0.07061 0.08759 0.43305 1.15938 0.83091 0.84095 0.75923 0.99417 1.03205 1.02432 0.18123 0.25479 0.18033 1.17427 0.81418 0.72495 0.60352 0.87018 0.90282 0.90049 0.05846 0.17511 0.17586 1.17426 0.81419 0.72516 0.60328 0.87089 0.90150 0.90145 0.05596 0.17254 0.17786 1.17426 0.81419 0.72466 0.60324 0.87386 0.89990 0.90025 0.05401 0.16810 0.17679 1.17426 0.81421 0.72452 0.60206 0.86761 0.90401 0.90241 0.05458 0.17185 0.16853 1.17426 0.81422 0.72536 0.59764 0.86535 0.91492 0.89546 0.04427 0.17943 0.15440 1.17426 0.81417 0.72498 0.60623 0.86797 0.89562 0.91302 0.08437 0.14421 0.18014 1.17427 0.81416 0.72465 0.61454 0.86688 0.90798 0.89937 0.06192 0.19915 0.17823 1.17429 0.81420 0.73309 0.60980 0.81262 0.93095 0.91034 0.02260 0.20482 0.18185 1.17428 0.81420 0.73200 0.61406 0.89703 0.81588 0.94017 0.10071 0.07583 0.22942 1.17422 0.81414 0.72698 0.68592 0.85100 0.92291 0.90635 0.04191 0.20829 0.19153 1.17422 0.81415 0.72748 0.68555 0.83225 0.90364 0.94448 0.07409 0.11165 0.25433 1.17433 0.81384 0.75647 0.33552 0.90462 0.85293 0.85407 -0.10492 -0.04516 -0.13672 1.17433 0.81385 0.75691 0.33567 0.81744 0.90592 0.88874 0.04176 -0.11069 -0.21851 1.17434 0.81381 0.74507 0.69520 0.90494 0.82160 0.87926 0.10581 0.11226 0.13752 1.17434 0.81382 0.74416 0.68955 0.87861 0.89004 0.84066 0.21648 0.09051 0.04891 1.17436 0.81400 0.75390 0.52721 0.90876 0.85341 0.87222 0.08425 0.18364 0.23079 1.17437 0.81399 0.75628 0.52912 0.80984 0.90889 0.91120 0.22492 0.07142 0.19567 1.17435 0.81403 0.75404 0.49554 0.89164 0.86304 0.87841 0.01419 0.14877 0.19560 1.17435 0.81404 0.75366 0.49515 0.81985 0.89197 0.92180 0.20746 -0.00333 0.15357 1.17437 0.81412 0.75506 0.50428 0.90816 0.86018 0.86002 0.06416 0.19127 0.11295 1.17437 0.81412 0.75564 0.50418 0.80351 0.91473 0.90961 0.17101 0.07777 0.11817 1.17438 0.81413 0.75625 0.51434 0.92238 0.84605 0.85706 0.15809 0.09467 0.09060 1.17438 0.81413 0.75636 0.51418 0.80911 0.92475 0.89151 0.18886 0.15229 0.00105 0.51956 0.28136 0.51921 0.27519 0.51948 0.28362 0.51928 0.27526 0.51996 0.28615 0.51966 0.27955 0.51913 0.28294 0.51956 0.28871 0.51944 0.29083 0.51667 0.25723 0.51933 0.29870 0.51597 0.26117 0.51915 0.28101 0.51849 0.27867 0.52312 0.29556 0.52048 0.26199 0.52390 0.27958 0.52071 0.27233 0.51274 0.24577 0.51120 0.23962 0.51674 0.24928 0.52236 0.28415 0.51893 0.27124 0.52002 0.25972 0.52006 0.23652 0.51883 0.23113 0.51636 0.23080 0.51646 0.23108 0.52047 0.24542 0.52018 0.24465 0.51957 0.24336 0.51951 0.24292 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 57 58 59 Cl Cl N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.003716 -0.014508 -0.231579 -0.257359 -0.399846 -0.397087 -0.389256 -0.384040 -0.365299 -0.404958 -0.441151 -0.394553 -0.393591 -0.523257 -0.521841 0.595023 0.594583 -0.389823 -0.387067 -0.402542 -0.395710 -0.229620 -0.228520 -0.244566 -0.243107 -0.227963 -0.226631 0.199082 0.205596 0.196907 0.205461 0.193891 0.200796 0.197928 0.191737 0.189727 0.226095 0.181969 0.222860 0.199833 0.202840 0.181318 0.217536 0.196523 0.206965 0.241487 0.249180 0.233987 0.193494 0.209831 0.220252 0.243420 0.250045 0.252839 0.252462 0.234109 0.235172 0.237070 0.237570 0.00000 -9.96393 -9.92959 -9.92655 -9.92545 -9.92502 -9.92183 -9.91980 -9.91807 -9.91707 -9.91659 -9.91593 -9.91564 -9.91398 -9.91395 -9.91240 -9.88736 -9.88503 -9.88492 -9.88236 -9.88094 -9.88042 -9.87695 -9.18287 -9.17393 -7.00839 -6.99964 -6.99505 -6.99469 -6.98614 -6.98552 -0.82571 -0.82377 -0.80435 -0.80072 -0.75991 -0.75504 -0.72551 -0.71336 -0.70410 -0.69394 -0.67403 -0.66944 -0.66530 -0.63879 -0.61305 -0.59651 -0.57402 -0.55594 -0.55227 -0.54294 -0.53243 -0.53181 -0.51808 -0.50725 -0.50541 -0.46591 -0.46306 -0.43761 -0.43506 -0.42532 -0.41984 -0.41924 -0.41613 -0.40664 -0.40461 -0.40327 -0.39539 -0.38914 -0.38476 -0.38178 -0.37877 -0.36733 -0.36134 -0.35700 -0.35022 -0.34756 -0.34538 -0.34056 -0.33697 -0.33328 -0.32063 -0.31780 -0.31568 -0.31363 -0.31116 -0.30248 -0.29828 -0.29472 -0.29069 -0.28480 -0.28183 -0.28083 -0.27280 -0.27059 -0.26931 -0.26669 -0.25985 -0.25456 -0.23459 -0.23282 -0.22279 -0.21695 -0.16577 -0.16292 -0.05121 -0.04762 -0.04690 -0.04512 -0.01896 -0.00841 0.07227 0.07275 0.08613 0.08675 0.08913 0.09000 0.09794 0.10295 0.10650 0.11019 0.11263 0.11332 0.12211 0.12705 0.12800 0.12879 0.13325 0.13509 0.13704 0.14019 0.14396 0.15137 0.15168 0.15491 0.15711 0.16263 0.16494 0.16995 0.17058 0.17238 0.17687 0.18303 0.18516 0.19222 0.19335 0.19521 0.19963 0.20293 0.20794 0.20941 0.21844 0.22020 0.22417 0.22721 0.22778 0.23569 0.23947 0.24195 0.24523 0.25084 0.25496 0.25706 0.26331 0.26626 0.27136 0.27288 0.27452 0.28281 0.28660 0.29734 0.29819 0.30926 0.31061 0.31335 0.31624 0.32528 0.32855 0.33090 0.33298 0.33444 0.33594 0.33998 0.34179 0.34717 0.35235 0.35417 0.35615 0.35819 0.36061 0.36286 0.36454 0.36989 0.38050 0.38118 0.38523 0.38826 0.39607 0.40002 0.40225 0.40237 0.40379 0.40698 0.41098 0.41687 0.42745 0.43053 0.43250 0.43967 0.44427 0.45705 0.45912 0.46779 0.47453 0.47998 0.48734 0.49683 0.50740 0.51316 0.51646 0.52651 0.52835 0.53522 0.53809 0.54054 0.54348 0.55424 0.56033 0.58565 0.60285 0.60349 0.61195 0.61394 0.61664 0.63125 0.64850 0.66413 0.67923 0.68503 0.68622 0.70654 0.71436 0.72359 0.73043 0.73940 0.74452 0.75318 0.76787 0.77969 0.80828 0.82690 0.83432 0.84608 0.85592 0.86320 0.87931 0.88890 0.90159 0.90735 0.90963 0.91708 0.92392 0.93018 0.94536 0.95446 0.97576 0.97606 0.98623 0.99375 0.99864 1.00610 1.01961 1.02022 1.02649 1.03023 1.03292 1.03507 1.05295 1.05659 1.07774 1.09295 1.10308 1.11487 1.12643 1.13521 1.13840 1.14841 1.15364 1.15651 1.16256 1.16953 1.17820 1.18284 1.18691 1.19436 1.20349 1.20978 1.21990 1.25285 1.27591 1.27937 1.30385 1.31697 1.33996 1.37388 1.44213 1.44814 1.45764 1.53852 1.56918 1.59714 5.88287 5.89188 5.91252 5.92118 5.93434 5.94063 8.84084 8.85075 22.30259 22.30744 22.49575 22.51780 22.52211 22.54823 22.55990 22.56362 22.57779 22.60201 22.61942 22.63030 22.64373 22.65144 22.65376 22.66235 22.66924 22.67434 22.68740 22.69583 22.69849 22.77072 22.77365 31.51239 31.51962 217.74603 217.75672 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 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7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 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 57 H 1S 2S 58 H 1S 2S 59 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|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|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S 0.74383 1.22402 0.97469 1.01002 1.08869 0.92737 1.79566 1.79176 1.80012 0.22788 0.22838 0.22773 0.83264 0.78106 0.88743 0.82858 0.76825 0.92168 0.74383 1.22402 0.97468 1.01010 1.08684 0.93090 1.80158 1.79430 1.79166 0.22782 0.22802 0.22836 0.90366 0.81477 0.78006 0.96118 0.80846 0.76639 1.15936 0.83099 0.83464 0.75461 0.89126 0.98496 1.16530 0.08384 0.15096 0.41849 1.15942 0.83094 0.83835 0.76788 0.99719 1.00304 1.02709 0.21782 0.24255 0.20840 1.17431 0.81421 0.72335 0.61970 0.86110 0.90223 0.88765 0.05896 0.18396 0.16110 1.17431 0.81421 0.72361 0.61905 0.86205 0.89982 0.88933 0.05677 0.17687 0.16431 1.17431 0.81422 0.72340 0.61923 0.86449 0.89923 0.88749 0.05665 0.16736 0.16378 1.17430 0.81423 0.72324 0.61819 0.85924 0.90331 0.88993 0.05803 0.17471 0.15545 1.17430 0.81424 0.72389 0.61212 0.85851 0.91524 0.88222 0.04677 0.19043 0.14142 1.17430 0.81420 0.72382 0.62168 0.85973 0.89853 0.89884 0.08236 0.15441 0.17063 1.17431 0.81418 0.72366 0.62874 0.85733 0.90500 0.89083 0.05893 0.20359 0.16876 1.17435 0.81425 0.73170 0.62059 0.79868 0.93007 0.89381 0.02566 0.21036 0.16429 1.17435 0.81423 0.73101 0.63113 0.88530 0.80224 0.93306 0.10549 0.07969 0.21462 1.17429 0.81420 0.72738 0.68757 0.83336 0.92533 0.88851 0.04621 0.21697 0.17513 1.17429 0.81419 0.72744 0.69213 0.82732 0.88821 0.93164 0.09081 0.10393 0.23190 1.17439 0.81389 0.75641 0.37386 0.89267 0.84069 0.84942 -0.07079 -0.03832 -0.14389 1.17439 0.81390 0.75639 0.37685 0.81134 0.90759 0.86544 0.03997 -0.10948 -0.17582 1.17451 0.81381 0.74484 0.73368 0.85110 0.79253 0.88285 0.08378 0.11016 0.11520 1.17452 0.81380 0.74429 0.73171 0.85843 0.85138 0.81352 0.19602 0.06164 0.06344 1.17441 0.81404 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0.26828 0.51532 0.24817 0.51449 0.24145 0.51174 0.23396 0.51165 0.23273 0.51545 0.25387 0.51519 0.25294 0.51503 0.25125 0.51488 0.25019 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 57 58 59 Cl Cl N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.059770 -0.076621 -0.274427 -0.292677 -0.386574 -0.380314 -0.370161 -0.370654 -0.359122 -0.398491 -0.425349 -0.363763 -0.371122 -0.488960 -0.481874 0.551672 0.539429 -0.302465 -0.308769 -0.397564 -0.373008 -0.229029 -0.231744 -0.236873 -0.236563 -0.226297 -0.223697 0.189884 0.196778 0.188972 0.196902 0.183890 0.191695 0.192802 0.186906 0.180930 0.226788 0.178324 0.222842 0.193386 0.199465 0.173931 0.211851 0.194329 0.200127 0.248172 0.256586 0.228685 0.188980 0.204856 0.216032 0.236508 0.244058 0.254295 0.255613 0.230681 0.231873 0.233718 0.234931 0.00000 2.38218365e-01 4.88069874e-01 -8.96352962e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6055 1.2405 -2.2783 2.6639 -165.3592 -169.7401 -174.8196 24.8771 0.1851 -1.5602 4.6137 0.2329 -4.8466 24.8771 0.1851 -1.5602 447.3093 4.8418 -71.2121 -73.9091 24.3961 -66.6593 24.6013 0.3307 -30.7321 -8.9639 -50973.5115 -2785.7095 -1276.0458 2825.6007 1062.1084 887.7706 90.8662 424.8429 62.4300 -8931.7587 -9005.3753 -674.4417 -318.9597 95.6372 223.2295 0 -1923.6907251 3.27E-9 9.614E-6 3.4301861,0.1731545,-3.6033406,18.4955396,0.1375875,-1.159968 C01 [X(C23H32Cl2N2)] 0.2382184 0.4880699 -0.896353 @ -0.000013992 -0.000021855 0.000007344 -0.000004176 0.000004827 0.000007397 0.000004208 0.000013444 0.000028910 0.000014608 -0.000015253 0.000006277 0.000006513 0.000009614 0.000019076 -0.000011577 -0.000008642 -0.000012500 -0.000008953 -0.000014646 -0.000017268 0.000000120 0.000001770 0.000005941 0.000007316 0.000009523 0.000019860 0.000003760 0.000000016 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-0.000002611 -0.000004012 -0.000001782 -0.000001640 -0.000001172 0.000001519 -0.000000695 -0.000002496 -0.000004211 0.000000492 -0.000002045 0.000004285 0.000004104 0.000004804 0.000005234 -0.000004752 0.000006716 0.000001679 -0.000001213 0.000002935 0.000000811 0.000000534 -0.000005080 0.000000537 -0.000004426 -0.000001248 0.000000677 0.000001949 0.000000252 0.000002949 0.000005135 -0.000006089 -0.000001445 0.000000923 0.000004912 -0.000006564 0.000004633 0.000018991 0.000010910 -0.000009380 0.000001063 0.000004452 0.000001093 0.000002326 -0.000004523 -0.000003016 -0.000001943 0.000002024 0.000006975 -0.000000414 -0.000005245 -0.000002894 0.000000620 0.000000082 0.000004815 0.000000560 -0.000002258 -0.000001673 0.000000821 -0.000000229 0.000002823 -0.000000430 -0.000001925 -0.000002563 0.000003840 -0.000001809 0.000002046 0.000002170 375.1654999999997 AuxInfo=1/0/N:5,6,7,8,9,24,25,26,27,10,11,20,21,22,23,12,13,14,15,16,17,18,19,1,2,3,4/E:(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)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,20.3,21.3,22.3,23.3/rA:59ClClNNCCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s3s10;s4s11;s3;s4;s14;s15;s1s16;s2s17;s16;s17;s18;s19;s20;s21;s22s24;s23s25;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s3;s4;s14;s14;s15;s15;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000016344 EM64L-G09RevD.01 21-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 171 C1[X(C23H32Cl2N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 375.1654999999997 0 1 AuxInfo=1/0/N:5,6,7,8,9,24,25,26,27,10,11,20,21,22,23,12,13,14,15,16,17,18,19,1,2,3,4/E:(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)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,20.3,21.3,22.3,23.3/rA:59ClClNNCCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s3s10;s4s11;s3;s4;s14;s15;s1s16;s2s17;s16;s17;s18;s19;s20;s21;s22s24;s23s25;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s3;s4;s14;s14;s15;s15;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2961.inp" -scrdir="/scratch/" chk=000016344-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 000016344 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 35 35 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 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 1.0078250 1.0078250 3 3 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000197 0.000045 0.099997 0.022320 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.123861e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2295.7576790125 350 800 350 109 109 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 59 59 59 1.00e+00 60 F C23H32Cl2N2 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 0 0 0 375.1654999999997 AuxInfo=1/0/N:5,6,7,8,9,24,25,26,27,10,11,20,21,22,23,12,13,14,15,16,17,18,19,1,2,3,4/E:(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)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,20.3,21.3,22.3,23.3/rA:59ClClNNCCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s3s10;s4s11;s3;s4;s14;s15;s1s16;s2s17;s16;s17;s18;s19;s20;s21;s22s24;s23s25;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s3;s4;s14;s14;s15;s15;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3560266 0.0237948 0.0231275 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= 27495 NPrTT= 135082 LenC2= 16363 LenP2D= 48654. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 350 RedAO= T EigKep= 8.32D-04 NBF= 350 NBsUse= 350 1.00D-06 EigRej= -1.00D+00 NBFU= 350 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 295 296 296 297 298 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -1923.14968898570 -1923.28257838995 -0.132889404243 -1923.64818517570 -0.365606785754 -1923.64707398073 0.001111194969 -1923.68899791754 -0.041923936808 -1923.69046735247 -0.001469434925 -1923.69053111594 -0.000063763475 -1923.69054618995 -0.000015074007 -1923.69068296778 -0.000136777829 -1923.69068596340 -0.000002995627 -1923.69068450368 0.000001459726 -1923.69068729589 -0.000002792213 -1923.69068732038 -0.000000024490 -1923.69068732081 -0.000000000431 -1923.69068732096 -0.000000000146 -1923.69068732093 0.000000000032 -1923.69068732 16 1.915648694566e+03 -9.108052645595e+03 2.972955584696e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 390952 IEndB= 390952 NGot= 402653184 MDV= 402401723 LenX= 402401723 LenY= 402278782 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= 59. Will process 60 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111 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= 402652240 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= 490000000 NMat= 180 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= 180 NMatS0= 180 NMatT0= 0 NMatD0= 180 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 180 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 177 vectors produced by pass 0 Test12= 2.63D-14 1.00D-09 XBig12= 3.84D+02 7.03D+00. AX will form 177 AO Fock derivatives at one time. 177 vectors produced by pass 1 Test12= 2.63D-14 1.00D-09 XBig12= 1.07D+02 2.34D+00. 177 vectors produced by pass 2 Test12= 2.63D-14 1.00D-09 XBig12= 3.26D-01 4.58D-02. 176 vectors produced by pass 3 Test12= 2.63D-14 1.00D-09 XBig12= 1.41D-04 9.37D-04. 92 vectors produced by pass 4 Test12= 2.63D-14 1.00D-09 XBig12= 2.12D-08 1.24D-05. 4 vectors produced by pass 5 Test12= 2.63D-14 1.00D-09 XBig12= 2.19D-12 8.64D-08. 3 vectors produced by pass 6 Test12= 2.63D-14 1.00D-09 XBig12= 1.28D-15 2.27D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 806 with 180 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 279.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 328.816 34.908 271.546 3.389 0.658 237.735 444.007 77.522 499.880 18.184 16.982 452.223 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7965.300S 2017-04-21T13:22:41.000+02:00 -100.70387 -100.69492 -13.97759 -13.97555 -9.96899 -9.96393 -9.92960 -9.92655 -9.92544 -9.92501 -9.92183 -9.91980 -9.91806 -9.91706 -9.91660 -9.91591 -9.91565 -9.91397 -9.91395 -9.91239 -9.88735 -9.88503 -9.88491 -9.88236 -9.88094 -9.88042 -9.87695 -9.18287 -9.17394 -7.00839 -6.99964 -6.99505 -6.99469 -6.98614 -6.98553 -0.82570 -0.82377 -0.80435 -0.80071 -0.75991 -0.75503 -0.72550 -0.71336 -0.70410 -0.69394 -0.67403 -0.66944 -0.66530 -0.63879 -0.61305 -0.59651 -0.57402 -0.55594 -0.55227 -0.54293 -0.53243 -0.53181 -0.51808 -0.50725 -0.50541 -0.46591 -0.46303 -0.43761 -0.43506 -0.42532 -0.41984 -0.41923 -0.41613 -0.40664 -0.40461 -0.40327 -0.39539 -0.38914 -0.38477 -0.38180 -0.37877 -0.36733 -0.36134 -0.35700 -0.35022 -0.34756 -0.34538 -0.34056 -0.33696 -0.33328 -0.32063 -0.31780 -0.31568 -0.31363 -0.31116 -0.30248 -0.29828 -0.29472 -0.29069 -0.28480 -0.28183 -0.28083 -0.27279 -0.27059 -0.26930 -0.26669 -0.25987 -0.25456 -0.23460 -0.23282 -0.22280 -0.21695 -0.16577 -0.16292 -0.05122 -0.04762 -0.04690 -0.04512 -0.01896 -0.00840 0.07227 0.07276 0.08614 0.08675 0.08913 0.09000 0.09795 0.10296 0.10651 0.11020 0.11264 0.11333 0.12211 0.12706 0.12800 0.12880 0.13325 0.13509 0.13705 0.14019 0.14396 0.15137 0.15168 0.15492 0.15711 0.16263 0.16495 0.16996 0.17058 0.17238 0.17688 0.18303 0.18517 0.19223 0.19335 0.19521 0.19963 0.20293 0.20794 0.20941 0.21844 0.22021 0.22418 0.22722 0.22778 0.23569 0.23948 0.24195 0.24524 0.25084 0.25496 0.25706 0.26332 0.26626 0.27135 0.27289 0.27461 0.28281 0.28661 0.29734 0.29818 0.30927 0.31061 0.31335 0.31625 0.32530 0.32855 0.33089 0.33298 0.33443 0.33594 0.33998 0.34179 0.34717 0.35237 0.35418 0.35615 0.35820 0.36062 0.36287 0.36454 0.36990 0.38051 0.38118 0.38524 0.38828 0.39610 0.40016 0.40227 0.40241 0.40380 0.40698 0.41099 0.41687 0.42746 0.43053 0.43251 0.43967 0.44428 0.45706 0.45912 0.46780 0.47453 0.47999 0.48735 0.49683 0.50740 0.51316 0.51647 0.52652 0.52836 0.53523 0.53809 0.54053 0.54347 0.55425 0.56034 0.58566 0.60285 0.60347 0.61196 0.61392 0.61661 0.63121 0.64849 0.66414 0.67922 0.68501 0.68621 0.70654 0.71436 0.72359 0.73042 0.73942 0.74453 0.75318 0.76787 0.77967 0.80827 0.82690 0.83432 0.84608 0.85594 0.86321 0.87931 0.88890 0.90160 0.90735 0.90963 0.91708 0.92392 0.93018 0.94536 0.95446 0.97576 0.97606 0.98623 0.99375 0.99864 1.00610 1.01961 1.02021 1.02649 1.03024 1.03292 1.03507 1.05296 1.05659 1.07773 1.09295 1.10307 1.11488 1.12645 1.13520 1.13840 1.14841 1.15363 1.15652 1.16256 1.16953 1.17819 1.18284 1.18691 1.19436 1.20348 1.20977 1.21990 1.25285 1.27592 1.27936 1.30385 1.31697 1.33995 1.37388 1.44213 1.44814 1.45764 1.53852 1.56919 1.59714 5.88285 5.89183 5.91253 5.92115 5.93429 5.94064 8.84083 8.85073 22.30259 22.30745 22.49576 22.51780 22.52212 22.54823 22.55991 22.56363 22.57779 22.60202 22.61942 22.63030 22.64373 22.65144 22.65377 22.66236 22.66924 22.67435 22.68741 22.69584 22.69849 22.77072 22.77366 31.51239 31.51962 217.74602 217.75671 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 57 58 59 Cl Cl N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.059772 -0.076717 -0.274403 -0.292720 -0.386515 -0.380375 -0.370190 -0.370575 -0.359145 -0.398488 -0.425338 -0.363806 -0.370950 -0.488978 -0.481760 0.551830 0.539314 -0.302526 -0.308557 -0.397564 -0.373072 -0.229070 -0.231830 -0.236865 -0.236531 -0.226288 -0.223665 0.189871 0.196757 0.188983 0.196920 0.183887 0.191702 0.192781 0.186885 0.180930 0.226783 0.178324 0.222838 0.193377 0.199455 0.173937 0.211865 0.194290 0.200078 0.248166 0.256566 0.228699 0.188958 0.204838 0.216007 0.236495 0.244085 0.254289 0.255642 0.230654 0.231864 0.233712 0.234915 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl Cl N N C C C C C C C C C C C C C C C C C C C C C C C -0.059772 -0.076717 -0.026237 -0.036154 0.000113 0.005529 0.005399 0.009091 0.048568 0.002675 -0.032507 0.021995 0.023419 -0.071320 -0.060915 0.551830 0.539314 -0.302526 -0.308557 -0.161068 -0.128987 0.025220 0.023812 -0.006211 -0.004667 0.007425 0.011250 0.00000 -2.38472182e-01 -5.91815230e-01 -8.31500127e-01 3.28815618e+02 3.49078629e+01 2.71546009e+02 3.38919328e+00 6.58155788e-01 2.37735105e+02 -10.1537 -6.0090 -3.8049 -1.9558 -0.0024 -0.0014 -0.0013 5.4872 7.5478 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -9.1926 -2.2351 6.6638 13.7815 16.9502 28.0444 32.7685 46.2085 61.9154 65.0993 77.9113 92.1395 102.8239 110.9402 113.7486 130.7005 136.6025 142.2729 153.1768 161.9142 185.3163 200.2095 227.7353 241.4850 247.2853 260.6597 282.0901 304.5992 344.3809 364.6864 369.3762 384.7230 419.0757 424.1969 436.1352 450.1450 459.8228 479.6562 502.3145 534.8243 547.5191 596.1370 601.2775 643.3270 655.3298 664.3584 676.5381 720.4921 725.0471 727.8910 729.5897 749.6856 759.2459 760.2328 786.0589 819.6614 824.2135 841.7737 864.9211 868.0918 881.1942 909.6062 944.7086 946.1260 952.5088 957.2797 978.3542 983.3160 985.0616 986.0454 1000.7239 1014.2019 1016.3630 1022.3182 1027.4797 1037.1775 1038.5655 1045.9792 1058.9168 1071.9953 1079.8332 1083.2877 1106.4539 1117.7485 1119.4025 1129.5700 1137.6876 1145.8305 1151.0375 1171.7293 1172.1024 1185.4870 1201.8858 1208.0240 1213.8958 1214.8641 1227.7585 1238.6950 1245.9537 1261.4037 1271.6990 1276.7677 1278.4607 1281.3487 1283.5350 1289.3125 1291.1021 1292.9262 1315.9756 1326.1314 1336.9300 1352.0156 1355.0009 1359.6305 1376.7576 1378.0250 1382.3678 1387.2251 1423.8781 1424.6320 1442.6006 1448.0033 1460.3950 1461.2431 1463.8447 1464.0839 1465.3717 1465.8557 1471.4609 1480.1822 1481.7917 1484.8441 1488.0272 1491.6838 1494.7060 1575.4230 1576.9463 1605.7420 1606.7861 2834.4203 2854.4619 2856.5421 2890.8941 2946.2441 2950.0795 2951.4526 2953.9580 2955.4384 2961.6971 2966.0595 2983.3137 2987.9904 2991.0512 2992.1469 3005.3167 3005.9213 3011.1408 3016.0527 3027.8304 3043.7850 3048.6408 3122.7457 3132.4341 3139.4896 3144.0483 3157.8342 3160.5488 3173.3470 3175.0036 3415.0316 3439.5032 8.7770 5.9409 7.3784 5.5861 5.3016 5.4696 3.9847 1.8891 4.2688 3.4319 2.5921 2.2151 2.6470 3.3696 3.8351 2.2127 2.5370 3.5050 2.4993 3.5436 2.8343 4.3284 3.6324 3.5618 4.1216 4.0550 3.7323 4.4277 3.9928 4.2704 3.8756 3.5443 4.0638 4.2925 3.3798 3.3992 3.6336 3.2488 3.5417 3.6312 2.9188 4.9137 4.3895 1.3791 3.2105 5.9553 1.8870 1.0656 3.2525 3.8479 1.0966 1.1317 1.2485 1.2478 1.2178 3.7900 3.6466 1.2980 1.4065 1.4327 1.8178 1.3854 1.3948 1.4025 1.7442 1.6283 1.4609 1.3904 1.5528 2.4048 3.6689 3.8204 3.2015 2.7815 2.2228 2.2059 2.1617 2.6503 2.9822 2.5883 2.0689 2.3241 3.2389 1.5949 1.6996 3.4061 4.1242 1.3763 1.3659 1.0763 1.0652 1.3620 1.4427 1.3582 2.1962 2.2376 1.4205 1.3103 1.3481 1.2727 1.2342 1.0528 1.3160 1.2611 1.1731 1.2103 1.1321 1.1404 1.3057 1.2880 1.3875 1.5191 1.7139 1.6335 6.9417 7.9745 1.4484 1.4764 2.1492 2.1854 1.1405 1.1920 1.0755 1.0738 2.5368 2.5244 1.0817 1.0927 1.0936 1.1005 1.1046 1.1098 1.0995 1.0837 1.0869 6.1833 6.1158 7.2502 7.2418 1.0715 1.0717 1.0708 1.0698 1.0589 1.0589 1.0600 1.0634 1.0635 1.0621 1.0642 1.0949 1.0873 1.0972 1.0837 1.0896 1.0975 1.0989 1.0860 1.1029 1.1020 1.1023 1.0876 1.0861 1.0890 1.0905 1.0949 1.0954 1.0995 1.0996 1.0744 1.0746 0.0004 0.0000 0.0002 0.0006 0.0009 0.0025 0.0025 0.0024 0.0096 0.0086 0.0093 0.0111 0.0165 0.0244 0.0292 0.0223 0.0279 0.0418 0.0346 0.0547 0.0573 0.1022 0.1110 0.1224 0.1485 0.1623 0.1750 0.2420 0.2790 0.3346 0.3115 0.3091 0.4205 0.4551 0.3788 0.4058 0.4526 0.4404 0.5265 0.6120 0.5155 1.0288 0.9350 0.3363 0.8123 1.5487 0.5089 0.3259 1.0074 1.2012 0.3439 0.3748 0.4240 0.4249 0.4434 1.5002 1.4596 0.5419 0.6199 0.6361 0.8317 0.6754 0.7334 0.7397 0.9324 0.8791 0.8239 0.7921 0.8877 1.3776 2.1648 2.3153 1.9485 1.7128 1.3826 1.3981 1.3738 1.7084 1.9702 1.7525 1.4214 1.6069 2.3362 1.1740 1.2548 2.5605 3.1451 1.0647 1.0662 0.8707 0.8622 1.1278 1.2279 1.1678 1.9067 1.9458 1.2616 1.1845 1.2330 1.1931 1.1759 1.0112 1.2673 1.2200 1.1386 1.1854 1.1119 1.1232 1.3323 1.3346 1.4611 1.6360 1.8540 1.7791 7.7523 8.9222 1.6307 1.6740 2.5673 2.6133 1.3984 1.4725 1.3515 1.3509 3.2027 3.1881 1.3685 1.3833 1.3950 1.4206 1.4289 1.4417 1.4344 1.4208 1.4307 9.0421 8.9606 11.0142 11.0157 5.0718 5.1448 5.1481 5.2676 5.4156 5.4299 5.4405 5.4670 5.4733 5.4893 5.5160 5.7417 5.7194 5.7835 5.7166 5.7985 5.8428 5.8704 5.8203 5.9574 6.0152 6.0363 6.2485 6.2787 6.3243 6.3514 6.4326 6.4470 6.5233 6.5311 7.3829 7.4903 0.7881 0.3538 0.4080 0.0738 0.3896 0.1897 0.5676 0.2145 0.3242 0.9729 1.1655 0.4300 1.8554 0.3739 0.1267 0.5686 0.5839 0.2550 0.9133 0.6424 2.1987 0.0887 0.5732 3.3163 1.7763 0.1371 0.9080 1.7369 1.2039 0.7444 4.9946 0.0460 2.6201 7.3438 0.4392 7.9566 6.9496 1.7387 0.9170 5.9733 0.4516 3.1158 12.8172 90.0438 22.1075 16.1404 91.8566 13.2099 15.8253 5.2593 1.4442 4.9209 83.9588 76.3468 1.3833 1.4342 2.9635 1.2863 0.2349 0.5804 0.7058 0.2037 2.3782 1.4173 13.8019 3.8928 1.4061 0.0420 0.3662 0.5496 1.1600 23.3610 23.0038 35.6584 26.4171 1.1446 7.3039 5.0624 1.0910 6.3160 0.1241 2.1268 8.4166 11.4269 7.6041 45.9746 62.0016 9.8644 12.4419 0.4264 0.2913 21.1528 5.8516 11.0669 1.5804 3.5634 4.1872 3.0529 1.4647 3.4866 1.3304 1.2716 0.6941 0.0675 0.6796 0.4284 0.0410 3.5375 9.3236 14.2489 14.6963 2.8200 0.2471 5.5190 2.2319 0.4659 0.3925 0.5920 21.7889 22.2131 42.1522 36.4169 0.6234 0.0705 26.2232 31.7250 1.6387 3.4434 1.7616 2.9302 2.9991 3.0549 18.3771 6.9024 9.4516 9.8331 10.0736 2.2005 2.6954 96.9823 142.6538 104.2309 91.2643 3.7685 1.1303 1.9413 14.5880 2.0425 48.2304 145.0954 4.8228 38.1715 5.9087 40.5806 17.9886 22.1352 24.4438 14.9631 6.5401 25.1417 227.2621 6.5283 1.0750 10.0390 12.0348 18.9022 16.3855 14.5709 12.5951 0.2660 0.4007 17 17 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.02 -0.02 0.04 0.36 -0.01 -0.11 -0.02 0.02 -0.03 -0.02 -0.02 0.08 -0.02 0.01 0.02 -0.02 0.01 0.00 -0.03 0.00 0.03 -0.01 0.02 0.00 -0.02 -0.01 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