Gaussian 09 GINC-KIMIK2070 CBGUSER 000001423 EM64L-G09RevD.01 11-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 274.2087999999998 0 1 AuxInfo=1/0/N:22,20,18,17,12,14,15,10,16,13,8,9,6,7,19,11,4,5,21,3,1,2/CRV:19.3,22.1/rA:59OO1NCCCCCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s5;s6s7;s4;s9;s3;s10;s11;s12;s13;s14;s15;s17;s16;s18;s1s2s19;s20;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s22;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8193.inp" -scrdir="/scratch/" chk=000001423.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 000001423 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 16 16 14 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 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 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 1 1 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 22 22 22 21 59 21 5 11 33 5 6 9 23 7 24 8 25 26 8 27 28 29 30 10 31 32 12 34 35 13 36 37 14 38 39 15 40 41 16 42 43 17 44 45 19 46 47 18 48 49 20 50 51 21 52 53 22 54 55 56 57 58 1.3588 0.981 1.2231 1.4545 1.4575 1.0193 1.5329 1.5318 1.5213 1.0998 1.5266 1.1 1.5315 1.0969 1.095 1.5284 1.0976 1.0946 1.095 1.0958 1.5294 1.0964 1.0973 1.53 1.0967 1.0956 1.5286 1.0961 1.097 1.5318 1.097 1.097 1.5308 1.0972 1.0972 1.5313 1.0976 1.0975 1.5315 1.0971 1.0972 1.5282 1.0975 1.0974 1.5302 1.0971 1.0971 1.5294 1.0967 1.0966 1.5119 1.0953 1.0955 1.5203 1.0962 1.0963 1.0946 1.0945 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 21 5 5 11 5 5 5 6 6 9 3 3 3 4 4 7 4 4 4 8 8 25 5 5 5 8 8 27 6 6 6 7 7 29 4 4 4 10 10 31 9 9 9 12 12 34 3 3 3 13 13 36 10 10 10 14 14 38 11 11 11 15 15 40 12 12 12 16 16 42 13 13 13 17 17 44 14 14 14 19 19 46 15 15 15 18 18 48 17 17 17 20 20 50 16 16 16 21 21 52 18 18 18 22 22 54 1 1 2 20 20 20 56 56 57 1 3 3 3 4 4 4 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 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 59 11 33 33 6 9 23 9 23 23 4 7 24 7 24 24 8 25 26 25 26 26 8 27 28 27 28 28 7 29 30 29 30 30 10 31 32 31 32 32 12 34 35 34 35 35 13 36 37 36 37 37 14 38 39 38 39 39 15 40 41 40 41 41 16 42 43 42 43 43 17 44 45 44 45 45 19 46 47 46 47 47 18 48 49 48 49 49 20 50 51 50 51 51 21 52 53 52 53 53 22 54 55 54 55 55 2 19 19 56 57 58 57 58 58 111.8592 111.0458 109.8456 108.8647 102.5655 114.2055 109.4536 112.839 108.4699 109.0386 114.2373 112.2691 110.2631 102.1537 108.0203 109.5289 105.6225 111.3825 111.8769 109.2332 111.0807 107.6536 104.3207 111.0162 112.9546 109.3267 111.4979 107.705 106.3144 111.5929 109.9668 110.8529 110.7327 107.4189 111.4922 109.7572 110.162 109.219 109.3876 106.7 111.2067 109.7623 110.5665 109.4303 108.5141 107.2664 110.3207 110.4801 110.3374 108.7587 109.0132 107.8706 113.4622 109.2863 109.4054 108.8522 108.855 106.7606 111.068 109.8231 110.0401 109.3974 109.276 107.15 115.7996 108.4658 108.702 108.5109 108.6477 106.31 113.4556 109.4164 109.0784 108.8917 109.0343 106.7463 113.4547 108.993 108.9829 109.2985 109.5687 106.2924 113.4421 108.9527 109.0009 109.4134 109.0666 106.7477 111.2126 109.4011 109.5871 109.6826 109.7046 107.1637 111.8645 109.7906 109.6685 108.1981 108.1792 109.0795 111.4911 109.8531 109.8776 109.2235 109.0672 107.2264 123.0832 111.4089 125.5072 111.0079 110.2667 110.9925 108.0758 108.3097 108.0819 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 59 59 11 11 11 33 33 33 5 5 5 33 33 33 6 6 6 9 9 9 23 23 23 5 5 5 9 9 9 23 23 23 5 5 5 6 6 6 23 23 23 3 3 3 4 4 4 24 24 24 4 4 4 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 4 4 4 31 31 31 32 32 32 9 9 9 34 34 34 35 35 35 3 3 3 36 36 36 37 37 37 10 10 10 38 38 38 39 39 39 11 11 11 40 40 40 41 41 41 12 12 12 42 42 42 43 43 43 13 13 13 44 44 44 45 45 45 14 14 14 46 46 46 47 47 47 15 15 15 48 48 48 49 49 49 17 17 17 50 50 50 51 51 51 16 16 52 52 53 53 18 18 18 54 54 54 55 55 55 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 5 5 5 5 5 5 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 2 19 4 7 24 4 7 24 13 36 37 13 36 37 3 7 24 3 7 24 3 7 24 8 25 26 8 25 26 8 25 26 10 31 32 10 31 32 10 31 32 8 27 28 8 27 28 8 27 28 7 29 30 7 29 30 7 29 30 6 29 30 6 29 30 6 29 30 12 34 35 12 34 35 12 34 35 14 38 39 14 38 39 14 38 39 15 40 41 15 40 41 15 40 41 16 42 43 16 42 43 16 42 43 17 44 45 17 44 45 17 44 45 19 46 47 19 46 47 19 46 47 18 48 49 18 48 49 18 48 49 21 52 53 21 52 53 21 52 53 20 50 51 20 50 51 20 50 51 22 54 55 22 54 55 22 54 55 1 2 1 2 1 2 56 57 58 56 57 58 56 57 58 -0.115 -179.8269 164.7496 -79.5381 42.8896 44.2725 159.9848 -77.5875 -178.9823 60.7278 -58.4672 -57.9264 -178.2162 62.5887 164.7073 43.2357 -72.2093 -72.8675 165.661 50.2159 49.6856 -71.7859 172.769 -31.0489 87.4291 -152.029 -154.3941 -35.9161 84.6258 84.6853 -156.8367 -36.2949 -175.0776 63.7688 -53.4344 -58.4529 -179.6065 63.1903 62.1432 -59.0104 -176.2136 -161.9174 -44.2729 76.8263 -39.0999 78.5446 -160.3561 75.24 -167.1155 -46.0163 7.0357 -113.9445 126.9557 -112.8661 126.1537 7.0538 128.5324 7.5522 -111.5476 19.9038 141.3582 -99.5176 -98.8972 22.5572 141.6815 142.1224 -96.4232 22.7011 -178.474 -57.2384 60.9039 -57.0072 64.2283 -177.6293 59.435 -179.3295 -61.1871 -179.6857 -58.0125 58.5509 58.8846 -179.4422 -62.8788 -57.8619 63.8113 -179.6253 179.6278 -59.2282 58.491 -59.0532 62.0909 179.81 58.3218 179.4659 -62.815 179.062 56.8399 -58.3503 57.1467 -65.0754 179.7344 -58.8681 178.9099 63.7196 178.5854 56.7714 -59.6629 57.1916 -64.6224 178.9432 -59.8299 178.3561 61.9217 -177.6923 -55.6644 59.94 -55.4942 66.5337 -177.8619 59.6913 -178.2808 -62.6764 176.9546 -60.9078 55.2268 -60.9393 61.1983 177.3329 55.1784 177.3159 -66.5494 -179.4842 60.3816 -59.4557 58.658 -61.4762 178.6865 -57.4418 -177.576 62.5867 179.4987 58.1847 -59.0349 57.6175 -63.6965 179.084 -58.8102 179.8758 62.6563 -178.673 60.1033 -57.6298 -57.5238 -178.7474 63.5194 59.9291 -61.2945 -179.0277 178.9502 -0.7533 -59.9886 120.3079 58.0535 -121.6499 60.3248 -179.9327 -60.1925 -178.0856 -58.3431 61.3971 -61.1901 58.5524 178.2926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 354 354 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= 21321 NPrTT= 104769 LenC2= 14655 LenP2D= 43877. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 8.27D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 354 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00019 0.00245 0.00312 0.00348 0.00351 0.00358 0.00364 0.00368 0.00372 0.00389 0.00396 0.00421 0.00498 0.00509 0.00573 0.00609 0.00908 0.02078 0.02145 0.02234 0.02382 0.03438 0.03458 0.03470 0.03472 0.03476 0.03490 0.03495 0.03537 0.03542 0.03636 0.03829 0.03870 0.04100 0.04339 0.04428 0.04587 0.04644 0.04772 0.04791 0.04806 0.04812 0.04817 0.04823 0.04828 0.04840 0.04850 0.04875 0.04895 0.05037 0.05216 0.05279 0.05457 0.05539 0.05618 0.05640 0.05751 0.06137 0.06404 0.07040 0.07219 0.07467 0.08306 0.08372 0.08402 0.08422 0.08447 0.08450 0.08461 0.08487 0.08495 0.08620 0.09197 0.09261 0.09603 0.10329 0.11870 0.12188 0.12235 0.12249 0.12270 0.12281 0.12288 0.12299 0.12314 0.12330 0.12359 0.12640 0.12765 0.13328 0.14864 0.15458 0.15999 0.16002 0.16066 0.18503 0.20422 0.20883 0.21062 0.21879 0.21896 0.21906 0.21908 0.21918 0.21948 0.21997 0.22074 0.22262 0.22820 0.24545 0.24767 0.25380 0.27243 0.27877 0.28608 0.29229 0.29297 0.29304 0.29360 0.29399 0.29431 0.29487 0.29508 0.29602 0.29683 0.29776 0.30091 0.30463 0.30738 0.32137 0.33689 0.33774 0.33867 0.33941 0.33961 0.33969 0.33978 0.33978 0.33988 0.33997 0.34002 0.34004 0.34011 0.34015 0.34029 0.34041 0.34050 0.34054 0.34071 0.34074 0.34089 0.34100 0.34104 0.34139 0.34154 0.34174 0.34202 0.34255 0.34272 0.34279 0.34290 0.34303 0.34356 0.34438 0.35247 0.37279 0.39240 0.44656 0.47932 0.51369 0.94522 RFO step: Lambda=-1.84856719D-08. 1 2 0.00180197 0.00000098 0.00000169 0.00000161 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 2.65927 1.88207 2.36234 2.79454 2.79808 1.94854 2.94009 2.95405 2.91851 2.09953 2.92506 2.12415 2.96061 2.09282 2.08749 2.93300 2.09211 2.08798 2.08732 2.09068 2.92142 2.10212 2.09955 2.91942 2.09805 2.09600 2.91202 2.09272 2.11963 2.92002 2.09778 2.09796 2.91950 2.09301 2.10112 2.91827 2.09841 2.09827 2.92019 2.09799 2.09800 2.91081 2.09186 2.09179 2.92035 2.09782 2.09855 2.92108 2.09826 2.09829 2.86424 2.09388 2.09376 2.91784 2.09645 2.09619 2.09111 2.08947 2.09110 1.90244 2.01834 1.93312 1.92366 1.82556 1.99001 1.85104 1.98894 1.90504 1.89683 1.94864 1.97982 1.94812 1.80137 1.88911 1.88909 1.85868 1.92657 1.93798 1.93255 1.94697 1.86224 1.81213 1.88170 1.98035 1.94099 1.96359 1.88392 1.83970 1.96240 1.92181 1.95294 1.92120 1.86659 1.98806 1.91899 1.90054 1.88982 1.90767 1.85403 1.97328 1.90468 1.91000 1.91008 1.90636 1.85576 1.93410 1.89130 1.96303 1.90735 1.90684 1.85908 1.97831 1.90700 1.90769 1.90658 1.90669 1.85342 1.97865 1.89468 1.90512 1.92183 1.90223 1.85738 1.96905 1.90530 1.90537 1.91210 1.91355 1.85496 1.97102 1.90904 1.91145 1.90700 1.90707 1.85463 1.95806 1.91729 1.91754 1.90897 1.90933 1.84947 1.98122 1.90572 1.90622 1.90766 1.90542 1.85324 1.97651 1.90892 1.90866 1.90621 1.90588 1.85363 1.97792 1.93859 1.93915 1.88034 1.88109 1.84020 1.97283 1.90463 1.90466 1.91172 1.91228 1.85391 2.12265 1.93598 2.22456 1.93682 1.94752 1.93683 1.88131 1.87739 1.88114 -0.00038 3.14065 2.99347 -1.26327 0.87640 0.78923 2.81568 -1.32784 -3.09911 1.09146 -0.95902 -0.89009 -2.98270 1.25000 2.75282 0.62023 -1.37941 -1.34643 2.80416 0.80453 0.74007 -1.39253 2.89103 -0.29282 1.80597 -2.41561 -2.47742 -0.37864 1.68297 1.68187 -2.50253 -0.44093 3.03247 0.90792 -1.11676 -1.15640 3.00223 0.97756 0.97202 -1.15253 3.10598 -2.82583 -0.76524 1.32018 -0.71428 1.34631 -2.85146 1.28537 -2.93723 -0.85181 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-0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00005 0.00001 -0.00006 -0.00002 0.00000 -0.00001 0.00002 0.00000 0.00002 0.00003 -0.00004 -0.00042 -0.00034 -0.00040 -0.00031 -0.00022 -0.00029 -0.00072 -0.00072 -0.00064 -0.00087 -0.00088 -0.00080 -0.00038 -0.00045 -0.00041 -0.00029 -0.00036 -0.00031 -0.00040 -0.00047 -0.00042 0.00094 0.00107 0.00109 0.00093 0.00106 0.00108 0.00099 0.00112 0.00114 0.00024 0.00019 0.00018 0.00034 0.00029 0.00028 0.00030 0.00025 0.00025 -0.00027 -0.00028 -0.00025 -0.00020 -0.00020 -0.00017 -0.00022 -0.00023 -0.00020 -0.00106 -0.00106 -0.00110 -0.00122 -0.00122 -0.00126 -0.00115 -0.00115 -0.00120 0.00078 0.00071 0.00081 0.00078 0.00072 0.00082 0.00075 0.00069 0.00079 -0.00036 -0.00029 -0.00035 -0.00042 -0.00035 -0.00040 -0.00036 -0.00029 -0.00035 0.00009 0.00000 0.00004 -0.00002 -0.00010 -0.00006 0.00003 -0.00005 -0.00001 0.00018 0.00016 0.00017 0.00011 0.00009 0.00011 0.00014 0.00012 0.00013 -0.00043 -0.00043 -0.00041 -0.00037 -0.00037 -0.00035 -0.00041 -0.00041 -0.00039 -0.00046 -0.00047 -0.00046 -0.00042 -0.00043 -0.00042 -0.00045 -0.00046 -0.00044 0.00025 0.00020 0.00026 0.00021 0.00016 0.00022 0.00020 0.00015 0.00021 -0.00026 -0.00027 -0.00027 -0.00029 -0.00030 -0.00030 -0.00028 -0.00029 -0.00028 -0.00008 -0.00006 -0.00009 -0.00006 -0.00003 -0.00006 -0.00008 -0.00006 -0.00009 0.00008 0.00008 0.00008 0.00009 0.00009 0.00009 0.00010 0.00009 0.00009 0.00028 0.00029 0.00030 0.00029 0.00029 0.00030 0.00029 0.00029 0.00030 0.00007 0.00000 0.00004 -0.00003 0.00005 -0.00003 0.00007 0.00008 0.00009 0.00006 0.00007 0.00008 0.00007 0.00008 0.00009 2.65912 1.88207 2.36237 2.79459 2.79814 1.94855 2.94015 2.95407 2.91855 2.09954 2.92502 2.12417 2.96064 2.09280 2.08751 2.93299 2.09212 2.08798 2.08732 2.09068 2.92141 2.10211 2.09955 2.91943 2.09807 2.09601 2.91199 2.09272 2.11962 2.92001 2.09778 2.09795 2.91951 2.09301 2.10112 2.91827 2.09842 2.09827 2.92018 2.09800 2.09800 2.91082 2.09185 2.09178 2.92036 2.09782 2.09856 2.92109 2.09827 2.09829 2.86430 2.09388 2.09376 2.91786 2.09646 2.09619 2.09111 2.08947 2.09111 1.90251 2.01821 1.93307 1.92369 1.82563 1.98994 1.85106 1.98901 1.90501 1.89676 1.94867 1.97985 1.94810 1.80141 1.88910 1.88904 1.85869 1.92667 1.93796 1.93261 1.94686 1.86221 1.81204 1.88173 1.98037 1.94102 1.96362 1.88392 1.83962 1.96236 1.92183 1.95301 1.92119 1.86664 1.98798 1.91892 1.90060 1.88994 1.90764 1.85404 1.97341 1.90470 1.90990 1.91004 1.90633 1.85575 1.93416 1.89121 1.96301 1.90737 1.90688 1.85908 1.97818 1.90703 1.90772 1.90657 1.90677 1.85343 1.97862 1.89465 1.90514 1.92185 1.90224 1.85740 1.96912 1.90523 1.90539 1.91210 1.91352 1.85496 1.97099 1.90901 1.91147 1.90704 1.90708 1.85462 1.95799 1.91732 1.91758 1.90896 1.90933 1.84949 1.98124 1.90571 1.90623 1.90765 1.90541 1.85325 1.97650 1.90893 1.90867 1.90622 1.90587 1.85363 1.97792 1.93857 1.93919 1.88033 1.88107 1.84021 1.97283 1.90462 1.90465 1.91172 1.91229 1.85392 2.12270 1.93599 2.22450 1.93680 1.94752 1.93682 1.88133 1.87739 1.88116 -0.00035 3.14061 2.99304 -1.26362 0.87599 0.78893 2.81545 -1.32812 -3.09983 1.09074 -0.95966 -0.89096 -2.98358 1.24921 2.75244 0.61977 -1.37982 -1.34672 2.80380 0.80422 0.73967 -1.39300 2.89060 -0.29187 1.80704 -2.41452 -2.47650 -0.37758 1.68405 1.68286 -2.50141 -0.43979 3.03271 0.90811 -1.11658 -1.15606 3.00252 0.97784 0.97233 -1.15227 3.10623 -2.82610 -0.76551 1.31993 -0.71448 1.34611 -2.85164 1.28515 -2.93745 -0.85201 -0.14589 -2.27798 1.92564 -2.24096 1.91012 -0.16944 1.97109 -0.16101 -2.24058 0.53068 2.66879 -1.54127 -1.48845 0.64967 2.72279 2.67888 -1.46620 0.60693 -3.14141 -1.01133 1.01270 -1.00085 1.12923 -3.12992 1.01175 -3.14135 -1.11732 -3.14027 -1.00972 1.01161 1.01583 -3.13681 -1.11548 -1.00920 1.12135 -3.14051 3.11081 -1.03093 0.98689 -1.08945 1.05200 3.06982 0.93837 3.07982 -1.18554 3.13562 1.00543 -1.01545 1.00482 -1.12537 3.13694 -1.01573 3.13727 1.11639 3.12657 0.99887 -1.02711 1.00024 -1.12746 3.12974 -1.03108 3.12441 1.09843 -3.14017 -1.01294 1.01512 -1.01385 1.11339 3.14144 1.01547 -3.14048 -1.11242 3.12726 -1.02286 0.99670 -1.02712 1.10594 3.12550 0.99529 3.12836 -1.13527 3.13706 1.01747 -1.02512 1.00506 -1.11452 3.12607 -1.01354 -3.13312 1.10747 3.13680 1.00648 -1.01669 1.00481 -1.12552 3.13451 -1.01537 3.13749 1.11433 3.13543 1.00365 -1.01523 -1.01592 3.13549 1.11661 1.00417 -1.12760 3.13670 -3.14125 -0.00034 -0.98930 2.15161 0.98865 -2.15362 1.04069 3.13919 -1.04571 -3.11470 -1.01621 1.08209 -1.08756 1.01094 3.10923 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000005 0.008260 0.001802 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.466437e-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 1 1 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 22 22 22 21 59 21 5 11 33 5 6 9 23 7 24 8 25 26 8 27 28 29 30 10 31 32 12 34 35 13 36 37 14 38 39 15 40 41 16 42 43 17 44 45 19 46 47 18 48 49 20 50 51 21 52 53 22 54 55 56 57 58 1.4072 0.9959 1.2501 1.4788 1.4807 1.0311 1.5558 1.5632 1.5444 1.111 1.5479 1.1241 1.5667 1.1075 1.1047 1.5521 1.1071 1.1049 1.1046 1.1063 1.5459 1.1124 1.111 1.5449 1.1102 1.1092 1.541 1.1074 1.1217 1.5452 1.1101 1.1102 1.5449 1.1076 1.1119 1.5443 1.1104 1.1104 1.5453 1.1102 1.1102 1.5403 1.107 1.1069 1.5454 1.1101 1.1105 1.5458 1.1104 1.1104 1.5157 1.108 1.108 1.5441 1.1094 1.1093 1.1066 1.1057 1.1066 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 21 5 5 11 5 5 5 6 6 9 3 3 3 4 4 7 4 4 4 8 8 25 5 5 5 8 8 27 6 6 6 7 7 29 4 4 4 10 10 31 9 9 9 12 12 34 3 3 3 13 13 36 10 10 10 14 14 38 11 11 11 15 15 40 12 12 12 16 16 42 13 13 13 17 17 44 14 14 14 19 19 46 15 15 15 18 18 48 17 17 17 20 20 50 16 16 16 21 21 52 18 18 18 22 22 54 1 1 2 20 20 20 56 56 57 1 3 3 3 4 4 4 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 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 59 11 33 33 6 9 23 9 23 23 4 7 24 7 24 24 8 25 26 25 26 26 8 27 28 27 28 28 7 29 30 29 30 30 10 31 32 31 32 32 12 34 35 34 35 35 13 36 37 36 37 37 14 38 39 38 39 39 15 40 41 40 41 41 16 42 43 42 43 43 17 44 45 44 45 45 19 46 47 46 47 47 18 48 49 48 49 49 20 50 51 50 51 51 21 52 53 52 53 53 22 54 55 54 55 55 2 19 19 56 57 58 57 58 58 109.0016 115.6426 110.7598 110.2175 104.5968 114.0189 106.0569 113.9579 109.1505 108.6803 111.649 113.4355 111.6193 103.2111 108.2383 108.2368 106.4948 110.3842 111.0381 110.7271 111.5533 106.6983 103.8276 107.8137 113.4656 111.2105 112.5055 107.9407 105.4068 112.4371 110.1118 111.8954 110.0766 106.9479 113.9072 109.95 108.893 108.2788 109.3016 106.228 113.0604 109.13 109.435 109.4393 109.2263 106.3275 110.8159 108.3637 112.4731 109.2831 109.2538 106.5175 113.3487 109.263 109.3024 109.2391 109.245 106.1934 113.3682 108.5571 109.1552 110.113 108.9899 106.4203 112.8184 109.1658 109.1697 109.555 109.6383 106.2811 112.9311 109.3799 109.5179 109.2632 109.2669 106.2625 112.1886 109.8528 109.8671 109.3758 109.3964 105.9669 113.5155 109.1897 109.2183 109.3011 109.1727 106.1829 113.2458 109.3732 109.358 109.2177 109.1986 106.2052 113.3265 111.0729 111.1054 107.7356 107.7787 105.4355 113.0349 109.127 109.1291 109.5337 109.5655 106.2213 121.6188 110.9233 127.4578 110.9718 111.5846 110.9722 107.7911 107.5664 107.7815 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 59 59 11 11 11 33 33 33 5 5 5 33 33 33 6 6 6 9 9 9 23 23 23 5 5 5 9 9 9 23 23 23 5 5 5 6 6 6 23 23 23 3 3 3 4 4 4 24 24 24 4 4 4 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 4 4 4 31 31 31 32 32 32 9 9 9 34 34 34 35 35 35 3 3 3 36 36 36 37 37 37 10 10 10 38 38 38 39 39 39 11 11 11 40 40 40 41 41 41 12 12 12 42 42 42 43 43 43 13 13 13 44 44 44 45 45 45 14 14 14 46 46 46 47 47 47 15 15 15 48 48 48 49 49 49 17 17 17 50 50 50 51 51 51 16 16 52 52 53 53 18 18 18 54 54 54 55 55 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 5 5 5 5 5 5 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 22 22 2 19 4 7 24 4 7 24 13 36 37 13 36 37 3 7 24 3 7 24 3 7 24 8 25 26 8 25 26 8 25 26 10 31 32 10 31 32 10 31 32 8 27 28 8 27 28 8 27 28 7 29 30 7 29 30 7 29 30 6 29 30 6 29 30 6 29 30 12 34 35 12 34 35 12 34 35 14 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 274.2087999999998 AuxInfo=1/0/N:22,20,18,17,12,14,15,10,16,13,8,9,6,7,19,11,4,5,21,3,1,2/CRV:19.3,22.1/rA:59OO1NCCCCCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s5;s6s7;s4;s9;s3;s10;s11;s12;s13;s14;s15;s17;s16;s18;s1s2s19;s20;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s22;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3270800 0.0513876 0.0449280 -9.90320 -9.90024 -9.88858 -9.88500 -9.88256 -9.88182 -9.88120 -9.88105 -9.87820 -9.87727 -9.87675 -9.87625 -9.87582 -9.87459 -9.87379 -9.86996 -9.86883 -1.03587 -0.94905 -0.83002 -0.75721 -0.73916 -0.72767 -0.71413 -0.69749 -0.67648 -0.65381 -0.63443 -0.61894 -0.59574 -0.58177 -0.55523 -0.53840 -0.52420 -0.51645 -0.51375 -0.51021 -0.49596 -0.48513 -0.44570 -0.44413 -0.44238 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0.05933 -0.01871 -0.00264 0.00381 -0.01217 0.00437 -0.00054 -0.00222 -0.00049 -0.00002 0.00000 0.00031 -0.00002 0.00000 0.00034 0.00009 0.00001 0.00000 0.00003 -0.00001 0.00000 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.09247 -0.09008 -0.00003 -0.00240 -0.03007 0.00498 0.03709 0.00314 0.05538 0.01233 0.08540 -0.00506 -0.11229 0.06745 -0.12536 -0.01303 -0.07666 0.04002 0.02067 -0.00433 -0.00415 -0.00566 -0.00368 -0.05316 0.02356 -0.00140 0.00421 -0.03759 -0.06547 0.00775 -0.00094 -0.00291 -0.00167 -0.00362 -0.01374 0.02765 0.00234 -0.04779 -0.01188 -0.06882 0.04070 -0.08910 -0.00461 -0.02720 0.00625 -0.02895 0.04599 0.01624 -0.00664 0.00121 0.00874 -0.00166 0.00271 -0.00267 0.00518 -0.00427 0.00300 -0.00538 -0.00341 0.00421 0.00732 0.01601 -0.01082 -0.00703 -0.00006 -0.00053 0.19198 0.00127 0.02090 -0.01098 -0.01693 0.00604 0.00488 -0.02602 0.01402 -0.01678 -0.00598 -0.00139 0.01349 0.01180 0.00853 -0.00331 0.01933 -0.01471 0.00058 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-0.25779 0.08621 -0.08683 -0.03103 0.14456 0.04137 -0.01307 0.32857 0.09465 0.02752 0.73935 0.27343 -0.10528 0.09966 0.03558 0.07789 0.11545 0.07856 -0.00670 -0.02297 -0.01042 0.01894 0.01585 0.00174 0.00914 -0.00101 -0.00824 -0.00374 0.00235 -0.00290 -0.00348 -0.00386 0.01112 0.00211 0.01365 -0.00472 0.07604 0.02022 0.07725 0.05865 0.17921 0.06308 -0.00833 -0.34082 0.22406 0.20602 -0.39784 -0.01379 0.00200 -0.00107 0.00099 0.00014 -0.00027 -0.00001 0.00003 0.00002 -0.00006 -0.00029 -0.00004 -0.00045 0.00042 0.00081 0.00071 0.00075 0.00011 0.00012 0.00013 -0.02507 0.01181 0.00041 -0.00008 -0.00001 -0.00086 0.00142 0.00008 0.00001 0.00014 0.00008 0.00009 0.00024 0.00013 0.00008 0.00000 0.00000 0.00002 0.00000 0.00000 0.00004 0.00003 0.00000 0.00007 0.00796 0.00805 -0.00032 -0.00198 -0.01390 0.00206 0.01562 0.00137 0.02338 0.00525 0.03681 -0.00205 -0.05064 0.03136 -0.06163 -0.00673 -0.04179 0.02425 0.01234 -0.00247 -0.00226 -0.00380 -0.00267 -0.04075 0.01829 -0.00128 0.00244 -0.02001 -0.03337 0.00387 -0.00151 -0.00139 -0.00170 -0.00208 -0.00676 0.02592 0.00080 -0.03493 -0.00513 -0.04842 0.02675 -0.06467 -0.00308 -0.02435 0.00933 -0.03043 0.04129 0.01424 -0.00566 0.00009 0.01050 0.00225 0.00815 -0.00438 0.00457 -0.00391 0.00328 -0.00495 -0.00296 0.00308 0.00840 0.01760 -0.01199 -0.03552 0.00019 -0.00138 1.37405 0.01363 0.05510 -0.07771 -0.13648 0.02625 0.03665 -0.21846 0.12892 -0.17855 -0.05313 0.01006 0.20756 0.06166 0.04062 -0.02549 0.09682 -0.15843 0.03907 -0.05159 0.19059 -0.09748 0.00306 -0.20208 -0.13512 -0.47347 -0.01532 0.16766 -0.40740 0.04739 -0.09718 -0.01616 0.19207 0.23760 -0.32955 -0.00088 -0.26430 -0.05981 -0.29645 -0.22391 -0.13301 -0.01247 0.35763 -0.13167 -0.08379 0.00709 -0.00535 -0.06656 0.00173 -0.05325 -0.01972 -0.07541 0.11448 -0.12421 0.04867 0.02507 -0.19388 0.00850 0.11634 0.08610 -0.09689 0.13237 -0.00287 -0.01983 0.02228 0.08828 -0.09830 -0.06922 0.02141 -0.05548 0.11855 -0.24879 0.16163 -0.33209 -0.20734 0.02459 0.35556 0.06487 -0.08311 0.16628 0.16772 0.47487 0.00362 0.11697 -0.23317 0.00433 -0.04860 0.09922 -0.19224 0.02557 -0.06196 0.12539 0.21510 -0.05370 -0.02788 0.16964 -0.03335 0.03300 -0.05721 0.08613 0.13961 -0.04790 0.16166 0.02289 0.08391 0.08081 -0.03191 0.17009 0.01113 0.11628 -0.02934 -0.15483 -0.04856 0.08633 -0.01964 -0.10553 0.12363 0.13205 0.08503 -0.69447 -1.02343 -0.05314 0.13644 -0.41043 0.13016 -0.33576 1.12030 0.64101 0.27425 -1.22680 0.22493 -0.23238 0.07953 0.15479 -0.12602 -0.15792 0.07931 0.03779 0.05280 0.14406 0.11160 -0.07253 -0.00038 -0.03756 -0.03092 0.03080 0.01881 0.19412 0.17532 -0.08270 0.12584 0.05386 0.11810 0.22410 0.24462 0.01496 -0.09173 -0.08305 0.09876 0.08238 -0.00501 -0.16281 0.00247 0.00231 -0.06382 0.16381 -0.07091 -0.03465 -0.03903 -0.23423 -0.08089 -0.20200 0.03477 -0.36130 -0.07530 -0.25299 -0.14203 -0.19397 -0.06398 0.00264 0.11782 -0.02415 -0.16138 0.29683 0.02092 -0.02409 0.01887 -0.03068 -0.00780 0.02816 0.00147 0.03157 -0.00841 -0.00657 -0.03976 0.01508 0.02643 -0.00364 -0.00050 0.00297 0.00880 -0.00354 -0.00178 0.00052 -0.00306 0.00189 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 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 -0.8435 0.7278 -0.1626 1.1259 -128.5148 -145.6599 -140.4129 -4.6943 -5.1597 -4.8938 9.6811 -7.4641 -2.2170 -4.6943 -5.1597 -4.8938 -300.0495 20.5435 1.0251 -7.3402 -20.0680 19.7246 -34.5498 1.7013 15.3078 19.6281 -23488.1518 -4301.2080 -360.3456 1324.2478 207.2992 126.2473 -23.0913 24.4396 9.6326 -4994.0434 -4409.8360 -757.2290 -191.4487 -91.0178 63.9826 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.2087999999998 AuxInfo=1/0/N:22,20,18,17,12,14,15,10,16,13,8,9,6,7,19,11,4,5,21,3,1,2/CRV:19.3,22.1/rA:59OO1NCCCCCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s5;s6s7;s4;s9;s3;s10;s11;s12;s13;s14;s15;s17;s16;s18;s1s2s19;s20;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s22;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2805856 0.0520787 0.0445504 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= 259 259 259 259 259 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 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 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= 21321 NPrTT= 104769 LenC2= 14549 LenP2D= 43389. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 1.10D-03 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 259 259 259 259 259 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -949.463435909695 -949.702927647943 -0.239491738248 -949.972350834835 -0.269423186892 -948.364123509610 1.608227325225 -949.926236960891 -1.562113451281 -950.124230529291 -0.197993568399 -950.124386992205 -0.000156462915 -950.124800318954 -0.000413326749 -950.124804452350 -0.000004133396 -950.125143933897 -0.000339481548 -950.125146714513 -0.000002780615 -950.125146462213 0.000000252300 -950.125146779925 -0.000000317712 -950.125146801490 -0.000000021565 -950.125146801766 -0.000000000276 -950.125146801752 0.000000000015 -950.125146802 16 9.465068303726e+02 -5.576417705018e+03 1.996968828428e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281504 IEndB= 281504 NGot= 402653184 MDV= 402475051 LenX= 402475051 LenY= 402388174 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. -3.31855422e-01 2.86357715e-01 -6.39782443e-02 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 8 8 7 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 1 1 1 1 1 -0.025199321 0.015079367 0.011808048 0.011786235 -0.038148567 -0.020100941 -0.001609740 0.002857185 0.006576426 -0.002615992 -0.003742829 -0.006557968 -0.002662109 0.006670060 0.016454431 -0.007523338 0.005060397 0.001860789 0.008427606 0.007386012 -0.003455211 0.001681039 0.014723021 -0.004927893 -0.002718002 0.003938585 0.004731883 -0.002948650 -0.010175954 -0.003285791 0.008482027 -0.009223031 0.012106514 -0.007081397 -0.003541170 0.001338022 0.007141650 0.003154805 -0.004676393 -0.004389240 0.003850613 0.002146563 0.000506658 -0.003993151 0.002454149 0.007694593 -0.002405132 -0.003119278 -0.002593398 0.003233763 -0.004274156 -0.004669866 -0.001076379 0.008827917 0.005905218 -0.003728854 -0.002107783 0.001726826 0.002227403 -0.005223650 0.014761235 0.026812130 0.009938462 0.004986004 -0.004370431 0.001524813 0.003380145 -0.000945080 0.006597948 -0.002024327 -0.000017237 -0.014813846 -0.004687473 -0.004128490 -0.004788807 -0.006302756 0.001144265 0.001656266 0.002777581 -0.005927495 0.005151598 0.006712788 0.001579640 -0.002165332 -0.000092708 0.006111999 0.002209009 0.000633267 0.004706887 -0.004991225 0.001621783 -0.008976357 0.003668528 0.000986507 0.000062141 -0.008200873 -0.004839489 -0.009918620 0.004446492 -0.000233666 0.002147048 0.007951394 -0.001352824 0.006973592 -0.002547483 0.001376937 0.006337188 -0.000161209 0.001215075 -0.003202248 -0.015513896 0.001597742 -0.001821580 -0.008082620 0.003977711 -0.007121358 0.002564678 -0.000930690 0.002886704 0.005866981 -0.004988893 -0.006720908 0.001495249 -0.002962541 0.008179550 -0.002709108 -0.000500462 0.002555231 0.008544248 0.003672726 0.007193890 -0.001825497 -0.001176518 -0.002212093 -0.008139957 0.000183565 -0.002678086 -0.005956656 0.001228490 -0.006261679 0.001563410 0.002126059 0.002035088 0.007524391 -0.003995703 -0.006990125 0.002289990 0.004680988 0.006315479 -0.002286623 -0.001388393 -0.002685766 -0.007574916 -0.004887530 0.007192317 0.000666632 -0.004158131 0.004642428 0.006185824 -0.005158352 -0.005653252 0.002456863 -0.000046500 0.002846059 0.007518174 0.004435935 0.005528544 -0.001898918 0.006378952 -0.005070608 0.001684412 -0.000542257 -0.002627874 -0.006921913 -0.005805074 -0.010067036 -0.003502164 0.038148567 0.007058240 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -950.142430504994 -950.142492478085 -0.000061973090 -950.142492626684 -0.000000148599 -950.142492709871 -0.000000083187 -950.142492738618 -0.000000028747 -950.142492740297 -0.000000001678 -950.142492740313 -0.000000000017 -950.142492740300 0.000000000014 -950.142492740 8 9.450439204015e+02 -5.527497324248e+03 1.973413168009e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281504 IEndB= 281504 NGot= 402653184 MDV= 402475051 LenX= 402475051 LenY= 402388174 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.809585 -18.768035 -13.967542 -10.038498 -9.917651 -9.911569 -9.907202 -9.896833 -9.893135 -9.888933 -9.888808 -9.887429 -9.887151 -9.884939 -9.884926 -9.884086 -9.883478 -9.883216 -9.882510 -9.882252 -9.877190 -9.876707 -1.015618 -0.935852 -0.814663 -0.745226 -0.736294 -0.721375 -0.708668 -0.691403 -0.672282 -0.649836 -0.630388 -0.615278 -0.591384 -0.578565 -0.547119 -0.537499 -0.519472 -0.517137 -0.512037 -0.507568 -0.491907 -0.485506 -0.443184 -0.439446 -0.434198 -0.422427 -0.415378 -0.412134 -0.408153 -0.405474 -0.392903 -0.384685 -0.374883 -0.374180 -0.365107 -0.364824 -0.358998 -0.354192 -0.350516 -0.342023 -0.335012 -0.332151 -0.324345 -0.317423 -0.316888 -0.309100 -0.303651 -0.297713 -0.293148 -0.290201 -0.288217 -0.285722 -0.283417 -0.277953 -0.275848 -0.275658 -0.275056 -0.269765 -0.268786 -0.266893 -0.261444 -0.261342 -0.251455 -0.233600 -0.158922 -0.051161 0.038249 0.067549 0.078521 0.082433 0.084947 0.088686 0.091381 0.094634 0.099402 0.103379 0.108834 0.114219 0.119213 0.122366 0.127473 0.135858 0.137680 0.139734 0.140435 0.146783 0.150823 0.152879 0.156009 0.156992 0.159940 0.163654 0.165858 0.167824 0.174229 0.177203 0.179855 0.181034 0.183225 0.185874 0.187736 0.191917 0.194726 0.199059 0.200004 0.201042 0.205750 0.206563 0.214286 0.221112 0.223830 0.227411 0.229330 0.231189 0.232252 0.235394 0.240954 0.247273 0.253540 0.257880 0.262944 0.264071 0.268508 0.269747 0.275511 0.281869 0.284305 0.290049 0.300744 0.303322 0.304975 0.310339 0.310813 0.314410 0.320122 0.324037 0.328084 0.335044 0.339418 0.345490 0.352187 0.355812 0.357479 0.365144 0.372370 0.373871 0.381795 0.385048 0.390508 0.403163 0.407490 0.414200 0.420279 0.430173 0.438940 0.440308 0.443602 0.448163 0.452359 0.458787 0.468921 0.481463 0.485400 0.490783 0.500464 0.502507 0.507978 0.512054 0.516113 0.525420 0.530204 0.538877 0.557761 0.559004 0.568144 0.572543 0.589926 0.608611 0.617902 0.634532 0.651872 0.669843 0.694160 0.706048 0.723000 0.760729 0.791410 0.804503 0.824467 0.834973 0.846417 0.850549 0.869265 0.886453 0.891233 0.906777 0.915828 0.931328 0.944545 0.946462 0.954547 0.964284 0.971570 0.980734 0.983812 0.990518 0.994479 1.000472 1.010025 1.013093 1.016629 1.035724 1.043559 1.052326 1.053182 1.076611 1.085137 1.086293 1.088292 1.096768 1.107246 1.115543 1.123643 1.133840 1.154343 1.156939 1.161989 1.169259 1.177583 1.182847 1.188620 1.202137 1.204469 1.210700 1.216684 1.251108 1.261190 1.275634 1.287225 1.333792 1.347067 1.378003 1.403375 1.470627 1.508433 1.528668 1.563425 1.583352 1.638272 1.678086 22.389938 22.481640 22.506512 22.540724 22.566582 22.580474 22.603912 22.614667 22.629523 22.639005 22.648841 22.664539 22.671421 22.683228 22.686704 22.692329 22.695052 22.706597 22.724723 31.556435 41.452096 41.521382 29.116237 29.117233 22.048357 15.957872 15.955906 15.958901 15.958676 15.958028 15.958078 15.958028 15.957542 15.957633 15.957549 15.958307 15.958985 15.957513 15.958504 15.958226 15.958232 15.958044 15.957019 15.957734 2.510632 2.858783 1.684054 1.358466 1.373933 1.336915 1.386253 1.376890 1.428048 1.418059 1.489214 1.467127 1.532289 1.539989 1.631360 1.410632 1.480215 1.227958 1.240620 1.210921 1.312252 1.264172 1.626892 0.950452 1.079971 0.868362 1.088593 1.655164 1.512572 1.035266 1.082005 1.150267 1.009565 1.024209 1.232917 1.190246 1.056268 1.259301 1.241444 1.595439 1.251321 1.676034 1.075548 1.241619 1.186468 1.276243 1.401018 1.344841 1.104874 1.168692 1.257202 1.182693 1.248815 1.477520 1.174105 1.125960 1.935531 1.087834 1.046891 1.284620 1.270640 1.419362 1.538308 2.429172 1.636331 2.264786 1.558520 1.205691 1.084866 1.032280 1.004313 1.036608 1.005281 1.028187 1.028152 1.075593 1.043065 1.095773 1.065293 1.070476 1.138041 1.395120 1.521878 1.417338 1.111166 1.273133 1.147249 1.158868 1.507842 1.511122 1.094005 1.198510 1.140068 1.125945 1.295810 1.283574 1.199282 1.009162 1.065832 1.270334 1.357936 1.203494 1.229614 1.177515 1.285442 1.311346 1.345584 1.256957 1.282080 1.417988 1.420548 1.413415 1.412353 1.437450 1.421497 1.421786 1.548023 1.637993 1.407921 1.426357 1.608527 1.520168 1.592399 1.475460 1.135568 1.266150 1.407164 1.499162 1.207582 1.310402 1.553497 1.284426 1.149196 1.280042 1.508071 1.787133 1.483737 1.598116 1.759891 1.395660 1.645094 1.618295 1.542358 1.478063 1.822327 1.648538 1.645547 2.082862 1.767675 1.751233 1.661898 1.895817 1.661847 2.261506 2.364988 2.091701 2.101326 2.272891 2.201260 1.833120 1.979638 2.320543 2.120430 2.492242 2.993141 2.736587 2.398556 2.569547 2.049847 2.276415 1.934096 2.110445 1.999761 1.800609 1.979858 1.852926 1.808271 2.273508 2.185107 1.777914 2.571999 1.981927 2.083500 2.062895 1.817132 2.650365 2.565619 2.581311 2.526676 2.516517 3.084907 2.940682 2.650520 2.769648 3.045416 2.844218 2.883491 3.028377 3.054462 2.953872 3.000162 3.046128 2.990117 2.934052 2.634235 2.770996 2.923621 2.953835 3.041778 2.885011 2.859337 2.830328 2.886099 2.693936 2.678837 2.689296 2.701617 2.591627 2.659920 2.673124 2.581931 2.662700 2.670339 2.630976 2.619031 2.563885 2.563262 2.595659 2.631320 2.600545 2.601072 2.743855 2.626932 2.639930 2.704574 2.731585 2.764171 2.702551 2.727624 2.839785 2.884864 2.865315 2.821802 2.937482 2.914532 2.984143 4.745632 3.245099 3.348178 5.153054 57.404943 57.416366 57.417134 57.416844 57.414728 57.414501 57.408566 57.409621 57.408544 57.399216 57.400008 57.384113 57.384397 57.377471 57.380274 57.371287 57.374710 57.380144 57.380242 80.071226 105.854757 105.843184 9.450439204015D+02 PT10358.200S 2017-04-11T07:15:02.000+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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|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 1.13229 0.85943 0.95210 0.86727 1.03237 1.18950 1.25589 0.22334 0.39346 0.49068 1.13248 0.85921 0.97518 0.83880 1.27597 1.09791 1.02572 0.42795 0.25004 0.33277 1.15937 0.83085 0.83744 0.79172 0.93160 0.97373 1.15021 0.07624 0.12982 0.38893 1.17428 0.81397 0.72229 0.56457 0.86530 0.86757 0.90914 0.03938 -0.02601 0.13185 1.17433 0.81398 0.73229 0.55199 0.86593 0.85476 0.89337 0.04571 0.05265 0.11423 1.17425 0.81418 0.72381 0.61985 0.89893 0.87046 0.91267 0.15067 0.10956 0.26136 1.17426 0.81412 0.72723 0.59794 0.89612 0.85896 0.92657 0.16146 0.08352 0.25692 1.17425 0.81420 0.72223 0.60505 0.85353 0.90271 0.92358 0.07380 0.15632 0.21598 1.17425 0.81412 0.72383 0.63754 0.87402 0.89618 0.91071 0.07884 0.16455 0.21583 1.17425 0.81418 0.72406 0.61052 0.87232 0.89178 0.91471 0.06291 0.12242 0.20025 1.17428 0.81417 0.73222 0.61886 0.84183 0.92743 0.88732 0.08224 0.17980 0.15155 1.17426 0.81418 0.72386 0.61012 0.86902 0.89098 0.91494 0.05765 0.14124 0.20285 1.17426 0.81417 0.72503 0.60628 0.87838 0.89734 0.90134 0.11247 0.13571 0.16744 1.17426 0.81419 0.72386 0.60726 0.87400 0.88721 0.91329 0.06558 0.13207 0.18500 1.17426 0.81421 0.72455 0.60108 0.87856 0.90210 0.89359 0.08586 0.15123 0.15478 1.17424 0.81424 0.72370 0.60644 0.84937 0.90238 0.92766 0.04638 0.12957 0.20932 1.17427 0.81419 0.72531 0.60241 0.88199 0.89927 0.89181 0.08372 0.15057 0.15758 1.17427 0.81421 0.72650 0.59612 0.88193 0.90009 0.89041 0.08660 0.14484 0.15046 1.17420 0.81417 0.72862 0.62010 0.88551 0.88682 0.93391 0.08781 0.15172 0.21567 1.17426 0.81426 0.72626 0.58791 0.87839 0.90156 0.89468 0.07781 0.16048 0.15155 1.17461 0.81395 0.80934 0.21135 0.81674 0.89161 0.74662 0.07893 0.13562 0.16616 1.17422 0.81433 0.72673 0.66875 0.89224 0.92106 0.90930 0.16652 0.22827 0.20250 0.51962 0.22936 0.52412 0.28844 0.52062 0.25509 0.52143 0.25820 0.51615 0.25099 0.52170 0.26675 0.52070 0.26603 0.52099 0.26472 0.52156 0.28516 0.51881 0.26918 0.51550 0.25718 0.51969 0.27458 0.52133 0.25768 0.52199 0.26542 0.52334 0.29270 0.51908 0.28087 0.51919 0.28083 0.51639 0.26520 0.51926 0.29747 0.51926 0.29145 0.51940 0.28657 0.51922 0.28610 0.51931 0.28995 0.51646 0.26523 0.51642 0.26438 0.51912 0.28341 0.51930 0.28803 0.51892 0.28771 0.51903 0.28618 0.51161 0.23785 0.51154 0.23788 0.51956 0.27937 0.51952 0.27909 0.51575 0.27229 0.51638 0.26652 0.51577 0.27261 0.47855 0.14475 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1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|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 1.13238 0.85936 0.95496 0.89077 1.03604 1.18242 1.22251 0.26483 0.41156 0.46321 1.13255 0.85916 0.97811 0.85282 1.25655 1.08114 1.03635 0.43991 0.30647 0.28798 1.15937 0.83093 0.83254 0.79183 0.91339 0.95359 1.17328 0.08275 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-0.000003697 -0.000000307 0.000000574 -0.000002469 -0.000005000 -0.000002645 0.000002202 0.000002737 -0.000001570 -0.000002082 0.000003284 0.000002714 0.000000017 0.000000251 -0.000000923 0.000002688 0.000003175 -0.000003375 -0.000001144 -0.000003762 -0.000000078 -0.000002795 0.000005728 -0.000001856 0.000002235 -0.000000401 0.000001792 -0.000001972 -0.000003317 0.000001411 -0.000002283 -0.000000463 0.000003519 0.000001867 0.000004288 0.000002809 -0.000001224 -0.000001892 0.000004542 0.000002671 0.000003628 -0.000001004 0.000000998 0.000000586 0.000001185 -0.000000650 0.000000078 0.000000504 -0.000005241 -0.000000585 0.000004206 -0.000001249 -0.000000085 0.000005309 -0.000002384 0.000004360 0.000006334 0.000000449 0.000004858 0.000003157 -0.000000595 0.000002580 0.000005527 -0.000000201 0.000002475 0.000002593 -0.000002541 -0.000004582 0.000001364 274.2087999999998 AuxInfo=1/0/N:22,20,18,17,12,14,15,10,16,13,8,9,6,7,19,11,4,5,21,3,1,2/CRV:19.3,22.1/rA:59OO1NCCCCCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s5;s6s7;s4;s9;s3;s10;s11;s12;s13;s14;s15;s17;s16;s18;s1s2s19;s20;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s22;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2155 CBGUSER 000001423 EM64L-G09RevD.01 11-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 171 C1[X(C19H37NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.2087999999998 0 1 AuxInfo=1/0/N:22,20,18,17,12,14,15,10,16,13,8,9,6,7,19,11,4,5,21,3,1,2/CRV:19.3,22.1/rA:59OO1NCCCCCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s5;s6s7;s4;s9;s3;s10;s11;s12;s13;s14;s15;s17;s16;s18;s1s2s19;s20;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s22;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12340.inp" -scrdir="/scratch/" chk=000001423-Freq.chk nprocshared=12 mem=21GB #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 000001423 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 16 16 14 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 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 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| 0.000264 0.000048 0.053427 0.022526 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.574419e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1658.8977587976 294 676 294 87 87 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 C19H37NO2 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 0 274.2087999999998 AuxInfo=1/0/N:22,20,18,17,12,14,15,10,16,13,8,9,6,7,19,11,4,5,21,3,1,2/CRV:19.3,22.1/rA:59OO1NCCCCCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s5;s6s7;s4;s9;s3;s10;s11;s12;s13;s14;s15;s17;s16;s18;s1s2s19;s20;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s22;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2805856 0.0520787 0.0445504 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= 21321 NPrTT= 104769 LenC2= 14549 LenP2D= 43389. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 1.10D-03 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 259 259 259 259 259 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -949.523823675891 -949.744763170632 -0.220939494740 -949.962573973137 -0.217810802505 -947.994731126064 1.967842847074 -949.894578145779 -1.899847019715 -950.141219510201 -0.246641364422 -950.141474940283 -0.000255430082 -950.142255100504 -0.000780160221 -950.142264416498 -0.000009315993 -950.142435186604 -0.000170770107 -950.142435267944 -0.000000081339 -950.142435225391 0.000000042553 -950.142435599793 -0.000000374402 -950.142435646874 -0.000000047081 -950.142435647851 -0.000000000977 -950.142435647899 -0.000000000048 -950.142435647919 -0.000000000020 -950.142435648 17 9.450441269857e+02 -5.527497671550e+03 1.973413350119e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=953403103. IVT= 283768 IEndB= 283768 NGot= 2818572288 MDV= 1878005226 LenX= 1878005226 LenY= 1877918349 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 43365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 2818571400 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=953136555. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 43365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 180 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 177 vectors produced by pass 0 Test12= 1.80D-14 1.00D-09 XBig12= 1.90D+02 2.79D+00. AX will form 177 AO Fock derivatives at one time. 177 vectors produced by pass 1 Test12= 1.80D-14 1.00D-09 XBig12= 3.89D+01 1.91D+00. 177 vectors produced by pass 2 Test12= 1.80D-14 1.00D-09 XBig12= 8.15D-02 3.67D-02. 175 vectors produced by pass 3 Test12= 1.80D-14 1.00D-09 XBig12= 3.03D-05 7.29D-04. 67 vectors produced by pass 4 Test12= 1.80D-14 1.00D-09 XBig12= 1.49D-09 4.06D-06. 4 vectors produced by pass 5 Test12= 1.80D-14 1.00D-09 XBig12= 7.83D-14 3.55D-08. 1 vectors produced by pass 6 Test12= 1.80D-14 1.00D-09 XBig12= 7.83D-17 1.08D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 778 with 180 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 268.289 2.160 216.612 -5.814 -3.770 175.951 337.548 2.548 327.943 -13.262 -15.067 325.662 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4437.600S 2017-04-11T07:21:18.000+02:00 -18.80959 -18.76804 -13.96754 -10.03850 -9.91765 -9.91157 -9.90720 -9.89683 -9.89313 -9.88893 -9.88881 -9.88743 -9.88715 -9.88494 -9.88492 -9.88408 -9.88348 -9.88321 -9.88251 -9.88225 -9.87719 -9.87671 -1.01562 -0.93585 -0.81466 -0.74522 -0.73629 -0.72137 -0.70867 -0.69140 -0.67228 -0.64983 -0.63039 -0.61528 -0.59138 -0.57856 -0.54712 -0.53750 -0.51947 -0.51714 -0.51204 -0.50757 -0.49191 -0.48551 -0.44319 -0.43944 -0.43420 -0.42243 -0.41538 -0.41213 -0.40815 -0.40547 -0.39290 -0.38468 -0.37488 -0.37418 -0.36511 -0.36482 -0.35900 -0.35419 -0.35051 -0.34202 -0.33501 -0.33215 -0.32434 -0.31742 -0.31689 -0.30910 -0.30365 -0.29771 -0.29315 -0.29020 -0.28822 -0.28572 -0.28342 -0.27795 -0.27585 -0.27566 -0.27506 -0.26977 -0.26879 -0.26689 -0.26144 -0.26134 -0.25145 -0.23360 -0.15892 -0.05116 0.03825 0.06755 0.07852 0.08244 0.08495 0.08869 0.09138 0.09463 0.09940 0.10338 0.10883 0.11422 0.11921 0.12237 0.12747 0.13586 0.13768 0.13974 0.14044 0.14678 0.15083 0.15288 0.15601 0.15699 0.15994 0.16365 0.16586 0.16782 0.17423 0.17720 0.17986 0.18104 0.18323 0.18587 0.18774 0.19192 0.19473 0.19906 0.20001 0.20104 0.20575 0.20657 0.21429 0.22111 0.22383 0.22741 0.22933 0.23119 0.23225 0.23540 0.24096 0.24727 0.25354 0.25788 0.26294 0.26407 0.26851 0.26974 0.27552 0.28187 0.28431 0.29005 0.30075 0.30333 0.30498 0.31034 0.31081 0.31442 0.32012 0.32404 0.32809 0.33505 0.33942 0.34549 0.35219 0.35581 0.35748 0.36515 0.37237 0.37387 0.38180 0.38505 0.39051 0.40317 0.40749 0.41420 0.42028 0.43017 0.43894 0.44031 0.44360 0.44816 0.45236 0.45879 0.46892 0.48146 0.48540 0.49079 0.50046 0.50251 0.50798 0.51205 0.51611 0.52542 0.53021 0.53888 0.55776 0.55901 0.56815 0.57254 0.58992 0.60861 0.61790 0.63454 0.65187 0.66984 0.69416 0.70606 0.72300 0.76073 0.79141 0.80450 0.82447 0.83497 0.84642 0.85055 0.86926 0.88645 0.89123 0.90678 0.91583 0.93133 0.94455 0.94647 0.95455 0.96429 0.97158 0.98074 0.98381 0.99052 0.99448 1.00047 1.01003 1.01309 1.01664 1.03573 1.04356 1.05233 1.05318 1.07661 1.08514 1.08629 1.08829 1.09677 1.10725 1.11554 1.12364 1.13384 1.15434 1.15694 1.16199 1.16926 1.17758 1.18285 1.18862 1.20214 1.20447 1.21070 1.21668 1.25111 1.26119 1.27563 1.28723 1.33379 1.34707 1.37800 1.40337 1.47063 1.50844 1.52866 1.56343 1.58335 1.63827 1.67809 22.38994 22.48164 22.50651 22.54073 22.56659 22.58048 22.60392 22.61467 22.62952 22.63901 22.64884 22.66454 22.67142 22.68323 22.68671 22.69233 22.69505 22.70660 22.72473 31.55644 41.45210 41.52138 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 O O N 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 H H H H H -0.418052 -0.231042 -0.303856 -0.041623 -0.089082 -0.499412 -0.472595 -0.435455 -0.473672 -0.382629 -0.374220 -0.384203 -0.401215 -0.372523 -0.369649 -0.376262 -0.366926 -0.353782 -0.488635 -0.355714 0.170836 -0.696563 0.233908 0.179616 0.211332 0.211998 0.212825 0.216239 0.205853 0.209553 0.177414 0.202435 0.229929 0.195874 0.208933 0.208437 0.173911 0.197201 0.194392 0.214903 0.175076 0.192316 0.193129 0.189229 0.187934 0.218311 0.217959 0.190915 0.186901 0.188053 0.187120 0.252356 0.252751 0.194497 0.195413 0.209788 0.215116 0.209578 0.375081 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 O O N C C C C C C C C C C C C C C C C C C C -0.042971 -0.231042 -0.073926 0.192285 0.090535 -0.076082 -0.043531 -0.020049 -0.093823 0.022178 0.008127 0.007390 -0.011236 0.012921 0.007515 0.060008 0.010889 0.021392 0.016471 0.034196 0.170836 -0.062082 0.00000 1.03537002e-01 2.59427771e-01 -1.45053326e-01 2.68289054e+02 2.16049421e+00 2.16612141e+02 -5.81361772e+00 -3.76975090e+00 1.75951060e+02 -13.1645 -7.3861 -1.6869 -0.0016 -0.0003 0.0018 8.3051 11.1521 13.3179 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 -8.7861 8.1931 13.1636 22.8090 28.6891 33.5063 38.7294 50.0215 56.5697 69.7778 78.6890 91.5316 99.9949 111.8280 113.0077 125.8072 133.7351 140.4974 148.3234 152.4907 161.5340 182.3179 212.0503 220.7706 228.0464 296.9979 326.8443 348.7318 363.0877 408.3940 422.3374 452.3217 483.3941 496.6488 500.7193 539.1978 575.7769 588.6344 610.8720 636.8960 682.2065 720.6052 722.9059 732.2630 734.6184 767.1167 772.6083 776.8155 828.7101 834.4485 850.0714 857.4916 888.6594 906.1280 913.8172 917.5133 926.4214 973.0600 991.0751 991.5594 1000.0040 1004.2462 1014.4440 1022.0549 1039.0854 1040.3866 1046.5785 1058.3143 1067.3723 1076.9833 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