Gaussian 09 GINC-KIMIK2027 CBGUSER 000235673 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 331.2320031999998 0 1 AuxInfo=1/0/N:22,26,16,20,18,15,23,19,11,24,10,14,21,17,25,7,6,13,9,5,12,8,1,3,4,2/CRV:10.3,13.3,14.3,15.3,24.1,25.1/rA:57FOO1O1CCCCCCCCCCCCC3CCCC3CCC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s1s7;s5;s5;s6;s8;s2s8s10;s9s11;s7;s5;s12;s15s17;s12;s12;s3s9;s14;s19;s17;s4s23s24;s21;s6;s7;s9;s10;s10;s11;s11;s13;s14;s15;s15;s16;s16;s16;s18;s18;s19;s19;s20;s20;s20;s22;s22;s22;s2;s23;s23;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6832.inp" -scrdir="/scratch/" chk=000235673.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000235673 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 19 16 16 16 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 18.9984033 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 14 14 15 15 15 16 16 16 17 17 18 18 19 19 19 20 20 20 21 22 22 22 23 23 23 24 24 26 26 26 8 13 51 21 25 6 9 10 16 7 11 27 8 15 28 12 13 14 21 29 13 30 31 14 32 33 17 19 20 34 22 35 18 36 37 38 39 40 18 24 41 42 23 43 44 45 46 47 26 48 49 50 25 52 53 25 54 55 56 57 1.3814 1.4278 0.9916 1.2107 1.2129 1.5603 1.5619 1.5373 1.5361 1.5327 1.536 1.1225 1.5561 1.5374 1.1186 1.5721 1.5689 1.564 1.5197 1.1149 1.5408 1.1081 1.11 1.5548 1.1021 1.1012 1.5299 1.5518 1.5396 1.1213 1.5258 1.1191 1.5305 1.1078 1.109 1.0988 1.0971 1.0997 1.5047 1.3423 1.1127 1.1112 1.5269 1.1086 1.1099 1.0943 1.101 1.0969 1.5041 1.0953 1.0968 1.0968 1.5164 1.1092 1.1089 1.4771 1.0913 1.0979 1.0986 1.1005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A116 A117 A118 A119 A120 A121 13 6 6 6 9 9 10 5 5 5 7 7 11 6 6 6 8 8 15 1 1 1 7 7 12 5 5 5 14 14 21 5 5 5 13 13 30 6 6 6 14 14 32 8 8 8 17 17 19 2 2 2 8 8 10 9 9 9 11 11 22 7 7 7 18 18 36 5 5 5 38 38 39 12 12 18 15 15 15 17 17 41 12 12 12 23 23 43 12 12 12 45 45 46 3 3 9 14 14 14 48 48 49 19 19 19 25 25 52 17 17 25 4 4 23 21 21 21 55 55 56 2 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 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 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 51 9 10 16 10 16 16 7 11 27 11 27 27 8 15 28 15 28 28 7 12 13 12 13 13 14 21 29 21 29 29 13 30 31 30 31 31 14 32 33 32 33 33 17 19 20 19 20 20 8 10 34 10 34 34 11 22 35 22 35 35 18 36 37 36 37 37 38 39 40 39 40 40 18 24 24 17 41 42 41 42 42 23 43 44 43 44 44 45 46 47 46 47 47 9 26 26 48 49 50 49 50 50 25 52 53 52 53 53 25 54 54 23 24 24 55 56 57 56 57 57 110.8401 100.6284 107.5707 113.6114 114.8231 109.3 110.6448 111.3339 103.8984 108.0098 118.924 107.7965 106.3544 109.3402 111.0489 109.6869 110.3673 107.8781 108.457 106.8568 105.9617 102.98 111.1566 114.6493 114.2187 104.4879 113.27 109.0774 112.2891 109.24 108.3649 113.1131 110.0919 110.4349 108.9406 108.5043 105.4535 104.6129 111.8657 111.6655 110.7116 111.9726 106.1377 109.1382 109.3493 111.2989 111.1895 106.5391 109.3101 111.6007 110.1712 100.9428 114.7396 109.288 109.1875 106.511 111.5011 108.5666 112.433 109.0881 108.6469 112.0483 109.5631 110.5297 109.471 109.6697 105.3373 111.5473 111.7678 112.239 106.4985 106.9836 107.4796 116.8785 122.5885 120.325 113.8948 110.0737 108.9237 107.9499 110.6416 104.9802 112.9533 110.648 109.1356 108.2148 109.6249 106.0281 112.4535 110.8905 110.9742 108.0013 107.5408 106.7353 122.8854 121.4863 115.626 112.3159 111.26 111.138 107.7417 107.2822 106.84 110.9965 110.5224 111.2529 109.8826 108.8127 105.2049 123.7038 122.3343 113.9611 121.6089 122.6067 115.7466 111.3175 112.3394 111.0631 107.4221 106.7084 107.7249 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 51 51 51 9 9 9 10 10 10 16 16 16 6 6 6 10 10 10 16 16 16 6 6 6 9 9 9 16 16 16 6 6 6 9 9 9 10 10 10 5 5 5 11 11 11 27 27 27 5 5 5 7 7 7 27 27 27 6 6 6 15 15 15 28 28 28 6 6 6 8 8 8 28 28 28 1 1 1 7 7 7 13 13 13 1 1 1 7 7 7 12 12 12 5 5 5 21 21 21 29 29 29 5 5 14 14 29 29 5 5 5 30 30 30 31 31 31 6 6 6 32 32 32 33 33 33 8 8 19 19 20 20 8 8 8 17 17 17 20 20 20 8 8 8 17 17 17 19 19 19 9 9 9 11 11 11 35 35 35 7 7 7 36 36 36 37 37 37 12 12 12 24 24 24 12 12 18 18 12 12 12 43 43 43 44 44 44 3 3 3 9 9 9 19 19 52 52 53 53 17 17 54 54 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 23 23 23 23 23 23 24 24 24 24 13 13 13 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 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 21 21 21 21 21 21 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 24 24 24 24 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 25 25 25 25 25 25 25 25 25 25 8 10 34 7 11 27 7 11 27 7 11 27 14 21 29 14 21 29 14 21 29 13 30 31 13 30 31 13 30 31 38 39 40 38 39 40 38 39 40 8 15 28 8 15 28 8 15 28 14 32 33 14 32 33 14 32 33 1 12 13 1 12 13 1 12 13 18 36 37 18 36 37 18 36 37 17 19 20 17 19 20 17 19 20 2 10 34 2 10 34 2 10 34 11 22 35 11 22 35 11 22 35 3 26 3 26 3 26 2 8 34 2 8 34 2 8 34 9 22 35 9 22 35 9 22 35 18 24 18 24 18 24 23 43 44 23 43 44 23 43 44 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 50 17 41 42 17 41 42 17 41 42 15 41 42 15 41 42 25 54 25 54 25 52 53 25 52 53 25 52 53 55 56 57 55 56 57 4 24 4 24 4 24 4 23 4 23 72.2902 -56.3896 -171.708 173.9235 44.7602 -67.9122 -65.5808 165.2559 52.5835 57.2415 -71.9218 175.4058 -37.4881 -160.0049 79.2229 -152.6528 84.8304 -35.9418 82.347 -40.1698 -160.942 56.1254 -66.0089 177.9469 167.2029 45.0686 -70.9757 -68.5041 169.3616 53.3173 60.0677 179.1752 -59.9811 -51.4234 67.6841 -171.4722 -178.8167 -59.7092 61.1345 60.7258 -177.2486 -57.382 -178.581 -56.5555 63.3112 -57.5669 64.4587 -175.6747 -34.5566 85.3406 -155.8644 -158.9533 -39.056 79.7389 79.3061 -160.7966 -42.0016 66.4031 -178.4228 -47.0042 -56.0311 59.143 -169.4384 -174.3641 -59.19 72.2286 -176.4529 61.8394 -53.8068 -55.0273 -176.7349 67.6189 62.9507 -58.7569 -174.4031 61.3121 -60.5156 178.6157 -54.4158 -176.2435 62.8877 173.9446 52.117 -68.7518 158.1505 -75.636 47.3649 -86.1793 40.0342 163.0351 43.7494 169.963 -67.0362 17.1591 140.1533 -100.1879 140.3142 -96.6916 22.9672 -99.4393 23.5549 143.2136 102.5988 -77.9361 -15.4744 163.9907 -136.2266 43.2385 81.9911 -44.9575 -168.0122 -155.2329 77.8185 -45.2363 -40.9075 -167.8561 69.0891 10.6081 -111.8007 127.6087 -110.0593 127.5319 6.9413 131.7128 9.3041 -111.2865 48.7852 -136.4465 169.4937 -15.738 -71.4883 103.28 164.4664 42.9762 -73.3238 43.8823 -77.6079 166.0921 -73.4625 165.0473 48.7473 -49.4778 71.563 -169.9867 69.3933 -169.5659 -51.1157 -170.3696 -49.3288 69.1215 -61.7689 59.1051 178.0331 57.7754 178.6494 -62.4226 178.6199 -60.5062 58.4219 48.3152 -73.069 172.3354 170.0756 48.6914 -65.9042 -74.8176 163.7982 49.2026 -46.5807 75.9761 -169.6692 138.5257 -98.9176 15.4372 -1.0468 179.286 173.5465 -6.1207 -55.6322 -177.8156 65.6924 67.2227 -54.9608 -171.4527 -177.5673 60.2492 -56.2427 106.9498 -132.5302 -11.8011 -72.5234 47.9966 168.7256 -143.9702 38.2107 -21.4153 160.7656 93.2831 -84.536 171.6741 -10.5308 -8.6337 169.1614 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 342 342 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 57 57 57 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= 23871 NPrTT= 119955 LenC2= 20973 LenP2D= 65663. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 6.62D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 342 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00097 0.00207 0.00249 0.00276 0.00371 0.00428 0.00474 0.00506 0.00569 0.00607 0.00715 0.00768 0.00829 0.01175 0.01393 0.01568 0.01767 0.01999 0.02260 0.02436 0.02831 0.02874 0.02975 0.03254 0.03388 0.03563 0.03716 0.03936 0.04118 0.04261 0.04332 0.04363 0.04441 0.04579 0.04620 0.04770 0.04841 0.04890 0.04951 0.04996 0.05110 0.05254 0.05283 0.05393 0.05417 0.05502 0.05516 0.05526 0.05565 0.05662 0.05684 0.05764 0.05843 0.06013 0.06118 0.06833 0.06974 0.07185 0.07384 0.07442 0.07614 0.07835 0.07943 0.08164 0.08276 0.08388 0.08426 0.08730 0.08951 0.09308 0.09547 0.09619 0.10656 0.11539 0.11731 0.12780 0.13359 0.14159 0.14576 0.15251 0.15428 0.15662 0.15942 0.15995 0.15997 0.15998 0.16003 0.16006 0.16011 0.16032 0.16066 0.16116 0.16319 0.16392 0.16606 0.16878 0.17664 0.18840 0.19459 0.19790 0.20770 0.20900 0.22984 0.23651 0.24682 0.24879 0.24967 0.25029 0.25211 0.26162 0.26445 0.26993 0.27234 0.27314 0.28129 0.28319 0.28574 0.28714 0.28758 0.29004 0.29068 0.29688 0.29888 0.30250 0.30773 0.31092 0.31407 0.31519 0.31685 0.31867 0.32014 0.32222 0.32331 0.32422 0.32497 0.32629 0.32673 0.32694 0.32753 0.32762 0.32813 0.32827 0.32867 0.33264 0.33485 0.33572 0.33672 0.33765 0.33868 0.33936 0.34006 0.34030 0.34041 0.34126 0.34296 0.34310 0.34434 0.34664 0.36610 0.39176 0.42333 0.49706 0.55056 0.88269 0.99473 RFO step: Lambda=-6.28571916D-08. 1 2 0.00060668 0.00000030 0.00000024 0.00000007 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 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 2.85504 2.78910 1.86824 2.38673 2.39944 2.95024 2.99275 2.92448 2.94078 2.91552 2.92159 2.10031 2.93973 2.92793 2.09603 2.98349 2.97033 2.96828 2.89171 2.09780 2.93267 2.09234 2.09333 2.97020 2.09244 2.08741 2.91196 2.94832 2.96003 2.08327 2.91673 2.09054 2.92073 2.08954 2.08939 2.08339 2.09165 2.09150 2.86825 2.58940 2.10053 2.08814 2.91424 2.08962 2.08867 2.08638 2.07878 2.08701 2.87808 2.09250 2.09066 2.08911 2.88672 2.08674 2.09671 2.79041 2.07498 2.09401 2.08944 2.08080 1.91111 1.72511 1.87450 1.96954 2.00333 1.91619 1.96282 1.98513 1.81629 1.84768 2.07812 1.84851 1.87405 1.92111 1.93415 1.91230 1.92058 1.88356 1.89119 1.81491 1.82705 1.75350 1.99223 2.02295 2.00957 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-0.00012 -0.00016 -0.00014 -0.00018 -0.00022 -0.00020 -0.00014 -0.00018 -0.00016 0.00025 0.00019 0.00019 0.00026 0.00020 0.00021 0.00023 0.00018 0.00018 -0.00049 -0.00053 -0.00040 -0.00055 -0.00059 -0.00046 0.00011 -0.00006 0.00017 0.00000 -0.00053 -0.00055 -0.00069 -0.00046 -0.00049 -0.00062 -0.00055 -0.00057 -0.00071 -0.00080 -0.00080 -0.00073 -0.00097 -0.00097 -0.00090 0.00117 0.00117 0.00120 0.00120 0.00141 0.00141 -0.00105 -0.00104 -0.00089 -0.00089 2.85498 2.78913 1.86823 2.38674 2.39937 2.95014 2.99288 2.92455 2.94080 2.91550 2.92159 2.10032 2.93975 2.92794 2.09601 2.98370 2.97024 2.96831 2.89162 2.09776 2.93263 2.09233 2.09333 2.97020 2.09244 2.08740 2.91196 2.94836 2.95992 2.08325 2.91672 2.09052 2.92077 2.08955 2.08940 2.08342 2.09167 2.09149 2.86822 2.58938 2.10051 2.08814 2.91428 2.08960 2.08868 2.08640 2.07879 2.08702 2.87807 2.09251 2.09068 2.08913 2.88673 2.08674 2.09671 2.79053 2.07500 2.09401 2.08944 2.08083 1.91106 1.72516 1.87452 1.96933 2.00330 1.91637 1.96280 1.98506 1.81626 1.84770 2.07819 1.84844 1.87413 1.92109 1.93408 1.91253 1.92061 1.88336 1.89120 1.81497 1.82713 1.75360 1.99215 2.02284 2.00960 1.81943 1.99466 1.85968 1.98636 1.91007 1.88846 1.97902 1.89584 1.95884 1.88082 1.86943 1.87576 1.82180 1.93581 1.95884 1.93711 1.94060 1.87103 1.89088 1.90101 1.95312 1.93378 1.86977 1.91533 1.97899 1.94961 1.80819 1.97931 1.84831 1.88549 1.84375 1.95368 1.87653 1.97726 1.92007 1.89005 1.96535 1.90673 1.89301 1.91142 1.90848 1.87670 1.95028 1.93810 1.95962 1.84746 1.86288 1.90037 2.03892 2.13439 2.10673 1.97734 1.89380 1.92574 1.88878 1.91822 1.85539 1.98015 1.89181 1.90374 1.89109 1.91177 1.88281 1.96346 1.91876 1.90813 1.89467 1.86953 1.90813 2.12295 2.11498 2.04525 1.93959 1.94422 1.93646 1.88454 1.88024 1.87603 1.95522 1.94117 1.93279 1.89605 1.87669 1.85808 2.16538 2.09987 2.01680 2.13088 2.12350 2.02743 1.90959 1.94089 1.92963 1.85944 1.90046 1.92212 1.62918 -0.63348 -2.65884 3.11364 0.82554 -1.14733 -1.08286 2.91223 0.93936 1.09005 -1.19805 3.11227 -0.72518 -2.90431 1.29417 -2.71318 1.39087 -0.69383 1.33880 -0.84033 -2.92503 0.99144 -1.09895 3.11273 2.89024 0.79986 -1.27165 -1.18542 3.00738 0.93587 1.28581 -2.93894 -0.80674 -0.62012 1.43831 -2.71267 -2.87361 -0.81518 1.31703 0.97196 3.10047 -1.09657 3.12294 -1.03173 1.05441 -1.04983 1.07869 -3.11835 -0.61202 1.47526 -2.71557 -2.84399 -0.75671 1.33565 1.34179 -2.85412 -0.76176 1.13447 3.11460 -0.77182 -1.00202 0.97811 -2.90831 -3.06235 -1.08222 1.31454 -3.05140 1.10393 -0.93683 -0.92260 -3.05045 1.19197 1.13289 -0.99496 -3.03573 1.05608 -1.04880 3.11362 -0.91681 -3.02169 1.14072 2.96382 0.85894 -1.26183 2.81406 -1.22159 0.84305 -1.52678 0.72077 2.78540 0.86255 3.11009 -1.10846 0.37066 2.53025 -1.67927 2.55508 -1.56851 0.50515 -1.61307 0.54652 2.62019 1.49713 -1.64271 -0.59056 2.55279 -2.71761 0.42573 1.42584 -0.83666 -2.87967 -2.75842 1.26227 -0.78074 -0.74478 -3.00728 1.23290 0.14099 -2.00365 2.16139 -1.94540 2.19313 0.07499 2.25669 0.11204 -2.00610 0.85151 -2.37471 2.93589 -0.29032 -1.25850 1.79847 2.85745 0.75618 -1.28956 0.77915 -1.32211 2.91534 -1.28211 2.89981 0.85407 -0.99939 1.11434 -3.07408 1.07072 -3.09874 -1.00398 -3.11188 -0.99816 1.09661 -1.09624 1.00601 3.09536 0.98637 3.08862 -1.10522 3.12130 -1.05964 1.02971 0.86520 -1.23275 3.02424 2.99040 0.89245 -1.13375 -1.24051 2.94473 0.91853 -0.85399 1.24681 -3.01714 2.37080 -1.81158 0.20765 -0.05846 3.13658 2.99529 -0.09285 -0.93602 -3.06172 1.15903 1.16565 -0.96005 -3.02248 -3.06774 1.08974 -0.97269 1.91587 -2.31803 -0.17708 -1.22747 0.82181 2.96277 -2.62142 0.57572 -0.47006 2.72708 1.53428 -1.55177 3.10935 -0.08753 -0.08338 3.00292 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000009 0.005192 0.000607 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.372866e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 14 14 15 15 15 16 16 16 17 17 18 18 19 19 19 20 20 20 21 22 22 22 23 23 23 24 24 26 26 26 8 13 51 21 25 6 9 10 16 7 11 27 8 15 28 12 13 14 21 29 13 30 31 14 32 33 17 19 20 34 22 35 18 36 37 38 39 40 18 24 41 42 23 43 44 45 46 47 26 48 49 50 25 52 53 25 54 55 56 57 1.5108 1.4759 0.9886 1.263 1.2697 1.5612 1.5837 1.5476 1.5562 1.5428 1.546 1.1114 1.5556 1.5494 1.1092 1.5788 1.5718 1.5707 1.5302 1.1101 1.5519 1.1072 1.1077 1.5718 1.1073 1.1046 1.5409 1.5602 1.5664 1.1024 1.5435 1.1063 1.5456 1.1057 1.1057 1.1025 1.1069 1.1068 1.5178 1.3702 1.1116 1.105 1.5422 1.1058 1.1053 1.1041 1.1 1.1044 1.523 1.1073 1.1063 1.1055 1.5276 1.1043 1.1095 1.4766 1.098 1.1081 1.1057 1.1011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A116 A117 A118 A119 A120 A121 13 6 6 6 9 9 10 5 5 5 7 7 11 6 6 6 8 8 15 1 1 1 7 7 12 5 5 5 14 14 21 5 5 5 13 13 30 6 6 6 14 14 32 8 8 8 17 17 19 2 2 2 8 8 10 9 9 9 11 11 22 7 7 7 18 18 36 5 5 5 38 38 39 12 12 18 15 15 15 17 17 41 12 12 12 23 23 43 12 12 12 45 45 46 3 3 9 14 14 14 48 48 49 19 19 19 25 25 52 17 17 25 4 4 23 21 21 21 55 55 56 2 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 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 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 51 9 10 16 10 16 16 7 11 27 11 27 27 8 15 28 15 28 28 7 12 13 12 13 13 14 21 29 21 29 29 13 30 31 30 31 31 14 32 33 32 33 33 17 19 20 19 20 20 8 10 34 10 34 34 11 22 35 22 35 35 18 36 37 36 37 37 38 39 40 39 40 40 18 24 24 17 41 42 41 42 42 23 43 44 43 44 44 45 46 47 46 47 47 9 26 26 48 49 50 49 50 50 25 52 53 52 53 53 25 54 54 23 24 24 55 56 57 56 57 57 109.4985 98.8415 107.4009 112.8464 114.7826 109.7895 112.4615 113.7395 104.0658 105.864 119.0677 105.9117 107.3749 110.0716 110.8184 109.5665 110.0412 107.9198 108.357 103.9868 104.6824 100.4683 114.1466 115.9067 115.1401 104.2445 114.293 106.5515 113.8058 109.4434 108.195 113.3881 108.6254 112.2351 107.7666 107.1095 107.4685 104.3816 110.9158 112.2291 110.992 111.189 107.1994 108.3442 108.9147 111.9061 110.7956 107.1287 109.744 113.3971 111.7007 103.5949 113.4061 105.897 108.0345 105.6387 111.9424 107.5165 113.2898 110.0121 108.2872 112.6064 109.2465 108.4599 109.5166 109.3501 107.5271 111.7448 111.0449 112.2885 105.8582 106.7308 108.8685 116.8262 122.289 120.7045 113.3014 108.5088 110.3378 108.2114 109.9029 106.3046 113.4547 108.3866 109.0735 108.3559 109.5391 107.878 112.4951 109.938 109.3317 108.5609 107.1158 109.3213 121.636 121.1752 117.1887 111.13 111.3951 110.9488 107.9788 107.7302 107.4888 112.0368 111.2162 110.7476 108.6312 107.5244 106.4529 124.067 120.3146 115.5531 122.0822 121.666 116.1728 109.4146 111.2042 110.5538 106.5366 108.893 110.1296 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 51 51 51 9 9 9 10 10 10 16 16 16 6 6 6 10 10 10 16 16 16 6 6 6 9 9 9 16 16 16 6 6 6 9 9 9 10 10 10 5 5 5 11 11 11 27 27 27 5 5 5 7 7 7 27 27 27 6 6 6 15 15 15 28 28 28 6 6 6 8 8 8 28 28 28 1 1 1 7 7 7 13 13 13 1 1 1 7 7 7 12 12 12 5 5 5 21 21 21 29 29 29 5 5 14 14 29 29 5 5 5 30 30 30 31 31 31 6 6 6 32 32 32 33 33 33 8 8 19 19 20 20 8 8 8 17 17 17 20 20 20 8 8 8 17 17 17 19 19 19 9 9 9 11 11 11 35 35 35 7 7 7 36 36 36 37 37 37 12 12 12 24 24 24 12 12 18 18 12 12 12 43 43 43 44 44 44 3 3 3 9 9 9 19 19 52 52 53 53 17 17 54 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 23 23 23 23 23 23 24 24 24 13 13 13 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 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 21 21 21 21 21 21 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 24 24 24 24 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 25 25 25 25 25 25 25 25 25 8 10 34 7 11 27 7 11 27 7 11 27 14 21 29 14 21 29 14 21 29 13 30 31 13 30 31 13 30 31 38 39 40 38 39 40 38 39 40 8 15 28 8 15 28 8 15 28 14 32 33 14 32 33 14 32 33 1 12 13 1 12 13 1 12 13 18 36 37 18 36 37 18 36 37 17 19 20 17 19 20 17 19 20 2 10 34 2 10 34 2 10 34 11 22 35 11 22 35 11 22 35 3 26 3 26 3 26 2 8 34 2 8 34 2 8 34 9 22 35 9 22 35 9 22 35 18 24 18 24 18 24 23 43 44 23 43 44 23 43 44 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 50 17 41 42 17 41 42 17 41 42 15 41 42 15 41 42 25 54 25 54 25 52 53 25 52 53 25 52 53 55 56 57 55 56 57 4 24 4 24 4 24 4 23 4 93.2412 -36.4046 -152.4478 178.3963 47.2985 -65.7334 -62.0453 166.8569 53.825 62.4619 -68.6359 178.3322 -41.5625 -166.4165 74.1418 -155.4642 79.6818 -39.7599 76.7033 -48.1507 -167.5924 56.8125 -62.9623 178.3523 165.6028 45.8281 -72.8574 -67.9274 172.2978 53.6124 73.6609 -168.3904 -46.2361 -35.5381 82.4106 -155.4351 -164.6482 -46.6995 75.4548 55.6755 177.6317 -62.8483 178.9206 -59.1232 60.3968 -60.1668 61.7894 -178.6906 -35.0498 84.5481 -155.5732 -162.9362 -43.3383 76.5404 76.8926 -163.5095 -43.6308 65.0146 178.4625 -44.2024 -57.4016 56.0463 -166.6186 -175.4547 -62.0068 75.3283 -174.8332 63.2498 -53.6763 -52.8592 -174.7762 68.2978 64.9236 -56.9934 -173.9195 60.5113 -60.0868 178.4008 -52.5227 -173.1208 65.3668 169.8068 49.2087 -72.3037 161.2223 -70.0 48.2972 -87.4936 41.2842 159.5813 49.4184 178.1961 -63.5067 21.2609 145.0006 -96.191 146.4252 -89.8351 28.9733 -92.3989 31.3408 150.1492 85.8083 -94.1008 -33.8089 146.2819 -155.6785 24.4123 81.7033 -47.9379 -164.9915 -158.0333 72.3255 -44.7282 -42.6644 -172.3056 70.6407 8.0551 -114.8304 123.8143 -111.4915 125.623 4.2677 129.2713 6.3857 -114.9696 48.7625 -136.0896 168.1846 -16.6675 -72.1342 103.0138 163.74 43.3445 -73.864 44.6614 -75.7341 167.0574 -73.4398 166.1646 48.9562 -57.2447 63.8672 -176.1164 61.3683 -177.5198 -57.5034 -178.2782 -57.1663 62.8501 -62.8032 57.6493 177.3587 56.5254 176.9779 -63.3127 178.8454 -60.7021 59.0073 49.5581 -70.642 173.2651 171.3222 51.122 -64.9709 -71.0894 168.7104 52.6176 -48.902 71.4673 -172.8468 135.8684 -103.7624 11.9236 -3.3555 179.7161 171.6081 -5.3202 -53.5995 -175.3921 66.4472 66.8134 -54.9792 -173.1398 -175.7372 62.4702 -55.6904 109.8173 -132.7674 -10.1043 -70.2731 47.1422 169.8053 -150.2629 32.9194 -27.0009 156.1814 87.8271 -88.9906 178.2125 -4.9555 -4.7266 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX 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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 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0.1196435 0.1077884 -9.98984 -9.96965 -9.96539 -9.93307 -9.93087 -9.92758 -9.91937 -9.91331 -9.91167 -9.90955 -9.90906 -9.90795 -9.90607 -9.90434 -9.90164 -9.89605 -9.89566 -9.89486 -9.89264 -9.88914 -9.88487 -1.11559 -0.98931 -0.96231 -0.95800 -0.80970 -0.79442 -0.74555 -0.73070 -0.71721 -0.70116 -0.68915 -0.68297 -0.66653 -0.64554 -0.63781 -0.62408 -0.60044 -0.58304 -0.57020 -0.54727 -0.54034 -0.52445 -0.50657 -0.49692 -0.48060 -0.47179 -0.46012 -0.45424 -0.44703 -0.43970 -0.43881 -0.43336 -0.42288 -0.41922 -0.40659 -0.39771 -0.39450 -0.38902 -0.38466 -0.38359 -0.38023 -0.37538 -0.37226 -0.36835 -0.36248 -0.36150 -0.35834 -0.35465 -0.34835 -0.34608 -0.33875 -0.33781 -0.33253 -0.32806 -0.32564 -0.31791 -0.31458 -0.31229 -0.30923 -0.29892 -0.29727 -0.29149 -0.28965 -0.28459 -0.27667 -0.27442 -0.26349 -0.25591 -0.23063 -0.22393 -0.20760 -0.18424 -0.07553 -0.06409 0.01532 0.02222 0.04158 0.05785 0.06878 0.07149 0.07279 0.08375 0.08700 0.09172 0.09896 0.10105 0.10647 0.10973 0.11102 0.11287 0.11698 0.12007 0.12267 0.12721 0.13157 0.13501 0.13872 0.14179 0.14288 0.14912 0.15362 0.15667 0.15934 0.16245 0.16749 0.17006 0.17551 0.17638 0.17830 0.18231 0.18452 0.18992 0.19343 0.19888 0.20349 0.20617 0.20703 0.21028 0.21807 0.21915 0.22726 0.22832 0.23181 0.23964 0.24083 0.24632 0.24927 0.25940 0.26075 0.26747 0.27582 0.27716 0.28439 0.28940 0.29605 0.29986 0.30479 0.30692 0.30826 0.32180 0.32692 0.33135 0.33462 0.34649 0.34917 0.35658 0.36048 0.36602 0.37650 0.38462 0.38775 0.39172 0.39510 0.40063 0.40876 0.41106 0.41878 0.42190 0.42761 0.43232 0.43662 0.44292 0.45253 0.45462 0.45883 0.46688 0.46936 0.47541 0.48675 0.49102 0.49910 0.50350 0.50859 0.52107 0.52651 0.53188 0.53784 0.54313 0.55778 0.56068 0.56874 0.57573 0.57997 0.59135 0.59593 0.60648 0.61354 0.62910 0.63201 0.63534 0.65062 0.67072 0.67652 0.68898 0.69082 0.70927 0.72746 0.75235 0.77632 0.79250 0.80165 0.80890 0.82027 0.82990 0.83649 0.84787 0.87204 0.87960 0.88465 0.89140 0.90838 0.91951 0.93506 0.93796 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0.00074 0.00015 0.00052 0.00327 0.00010 -0.00003 0.00008 0.00014 0.00005 0.00022 -0.00004 -0.00800 0.00014 -0.00218 -0.00438 0.00067 -0.00018 0.00067 0.00199 0.00280 0.00194 -0.00165 0.00132 -0.00165 -0.00881 0.00346 -0.00538 -0.00037 0.00146 0.00995 0.00034 0.02004 -0.00259 -0.00457 0.01764 -0.01832 0.00948 0.00081 0.01399 0.00246 -0.00292 -0.00578 -0.00040 0.01034 -0.01076 0.02066 0.03860 0.03168 0.07331 -0.02772 0.00349 -0.02161 0.00263 -0.00498 -0.00688 0.07304 -0.00599 -0.02167 0.01666 0.09876 0.03051 -0.03198 0.03439 0.00666 -0.03197 0.01629 0.01658 0.02654 0.03918 0.03325 -0.01962 -0.04765 -0.02353 0.03008 0.00951 -0.00189 -0.01978 0.00632 -0.00216 0.00226 0.03872 -0.00003 -0.00462 -0.02747 -0.00257 -0.01982 -0.01388 -0.24197 -0.03819 -0.17966 0.25931 -0.16831 0.00047 -0.10334 0.60141 0.25072 0.41448 0.46769 -0.13322 0.14512 -0.02944 0.10466 -0.09733 -0.07823 0.06204 -0.06408 0.43135 0.60114 0.37480 -0.51038 -0.15482 -0.33298 0.81268 0.14769 0.32328 -0.70760 -0.01842 0.12849 0.26518 -0.13526 0.64709 -0.07162 0.06791 0.52792 0.01340 -0.05090 0.13176 -0.04318 -0.72948 -0.31306 0.43373 -0.04448 0.15214 0.12451 -0.13923 0.05948 -0.01387 -0.09171 -0.16822 0.46082 0.35519 -0.14665 0.39621 0.13064 -0.27346 0.10901 0.08716 -0.04576 -0.04327 0.22891 0.25222 0.26590 -0.25961 -0.10201 -0.04179 -0.06568 -0.27671 0.13635 -0.00744 -0.04908 0.12850 -0.09168 -0.01127 -0.30098 0.44172 0.03962 0.22103 0.27506 -0.44716 -0.25879 -0.19519 -0.61732 -0.06017 0.82315 0.28694 -0.35389 0.11609 0.07169 -0.73072 -0.05526 0.48128 0.12787 -0.56226 -0.41984 -0.28125 0.38123 -0.33429 0.15371 -0.01741 0.25963 0.10298 -0.02032 0.26723 0.21595 -0.07179 -0.34874 -0.10587 -0.15076 0.07810 0.00756 0.04550 -0.18697 -0.15696 -0.24561 -0.00485 0.13606 0.03786 -0.35364 0.22895 -0.09714 0.25271 0.14046 -0.27062 -0.25801 -0.07847 -0.01717 -1.17528 -0.47330 -0.05339 -0.04830 0.08485 -0.02191 0.09223 -0.60179 0.59331 0.43802 0.27603 0.26464 0.22655 0.26489 0.30725 0.04678 -0.02638 0.29827 0.42008 0.06541 0.00280 0.88961 -0.98889 0.31886 0.75106 -0.59148 0.71306 -0.32748 0.65909 0.42397 0.68290 -1.22387 -0.35992 0.18563 -0.23527 -0.13275 0.08317 0.10086 0.05263 0.10438 -0.10684 0.38040 -0.04530 0.34396 -0.15730 0.37505 0.18409 -0.46928 -0.22787 0.28842 0.29531 0.04623 0.12594 -0.29395 0.11071 0.11909 -0.34947 -0.00392 -0.13522 0.11276 0.01663 -0.15291 0.00001 0.00131 -0.03353 -0.02327 -0.00925 0.00471 -0.03824 -0.02500 0.04574 -0.02896 -0.00281 -0.11398 0.02390 -0.02095 0.01073 -0.01802 0.00892 -0.05193 -0.04277 0.01139 -0.03031 -0.01148 0.01709 0.00065 -0.01624 -0.01450 0.00071 -0.00087 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 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 1 4.2412 -0.3115 1.1338 4.4011 -209.7210 -152.2379 -154.6274 0.5952 -20.7768 -4.1740 -37.5255 19.9575 17.5680 0.5952 -20.7768 -4.1740 156.3714 -31.8350 2.6555 -8.1203 22.0753 0.5198 2.2279 5.0554 -4.0732 -1.8226 -13262.3981 -2223.7375 -888.8678 16.7619 -629.4280 132.0579 13.0527 89.2259 27.4221 -1933.9385 -1910.7668 -504.1341 -57.4468 42.1575 21.6181 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 331.2320031999998 AuxInfo=1/0/N:22,26,16,20,18,15,23,19,11,24,10,14,21,17,25,7,6,13,9,5,12,8,1,3,4,2/CRV:10.3,13.3,14.3,15.3,24.1,25.1/rA:57FOO1O1CCCCCCCCCCCCC3CCCC3CCC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s1s7;s5;s5;s6;s8;s2s8s10;s9s11;s7;s5;s12;s15s17;s12;s12;s3s9;s14;s19;s17;s4s23s24;s21;s6;s7;s9;s10;s10;s11;s11;s13;s14;s15;s15;s16;s16;s16;s18;s18;s19;s19;s20;s20;s20;s22;s22;s22;s2;s23;s23;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4848825 0.1160974 0.1056595 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= 303 303 304 305 305 MxSgAt= 57 MxSgA2= 57. 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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= 23871 NPrTT= 119955 LenC2= 20868 LenP2D= 65111. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 6.59D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 307 307 308 309 309 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1180.32447284940 -1180.53311495317 -0.208642103770 -1180.76265653733 -0.229541584158 -1177.76991823967 2.992738297661 -1180.49915949800 -2.729241258333 -1180.86832218474 -0.369162686743 -1180.89824749141 -0.029925306662 -1180.90224807975 -0.004000588342 -1180.90258391563 -0.000335835878 -1180.90259257228 -0.000008656650 -1180.90367894635 -0.001086374071 -1180.90369275813 -0.000013811781 -1180.90368887995 0.000003878179 -1180.90369406495 -0.000005184999 -1180.90369416994 -0.000000104996 -1180.90369418149 -0.000000011544 -1180.90369418331 -0.000000001822 -1180.90369418347 -0.000000000159 -1180.90369418340 0.000000000073 -1180.90369418 19 1.176286104311e+03 -8.051825512208e+03 3.046148266421e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333580 IEndB= 333580 NGot= 939524096 MDV= 939311163 LenX= 939311163 LenY= 939207038 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.66860270e+00 -1.22551824e-01 4.46085675e-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 9 8 8 8 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 -0.008652049 -0.026070978 -0.061949985 0.000857793 0.024240139 0.023654232 0.047737662 -0.016700716 0.056755274 -0.075410122 -0.014649170 -0.029595710 -0.003759162 0.000867385 -0.012020238 0.001743931 0.001960720 -0.000587699 0.004873027 -0.000563929 0.001914059 0.006230965 0.017948942 0.045067358 0.000929715 -0.011382642 0.000127462 0.003848537 0.001264273 -0.011182612 -0.003241334 -0.003317305 0.002476430 -0.001174260 0.006602512 -0.001958184 -0.003978631 0.004363396 -0.010528018 0.003901008 -0.000741734 0.007507109 0.003297893 -0.006192308 0.000755787 0.003262458 -0.004687004 0.006526609 0.018566465 -0.001641570 0.003076382 -0.004625657 -0.012463958 0.004906022 0.006687560 0.008281746 -0.003977630 -0.002922321 0.010852060 0.010691727 -0.038236459 0.014196020 -0.051639694 0.006359328 -0.003398407 0.000422532 -0.002099680 0.011342700 -0.000010162 -0.021865217 0.000993694 -0.009085346 0.060924531 0.013513020 0.025351332 0.005487629 0.017175380 -0.000957412 -0.000079099 0.005052735 0.005691933 0.001130242 -0.004521946 -0.007339131 -0.002160461 0.001658317 0.003211973 -0.000126773 -0.003257632 0.000323987 -0.007062653 0.000548059 0.000852393 -0.001427909 0.001157422 0.003735573 0.000618976 -0.002233357 -0.001495945 0.003786041 -0.013259169 0.002605376 -0.003034299 0.000976519 -0.007769452 0.000072062 0.001708017 0.000835439 -0.000141663 0.004101012 -0.000225418 0.000893292 -0.002110858 0.002895667 0.001481729 0.005135267 -0.000763452 0.000139474 -0.003435624 0.005774934 0.002630897 0.000879620 -0.000494072 -0.000908368 0.003998004 0.000334271 0.000729656 -0.003339899 0.001663073 -0.000241038 -0.002709980 0.000972572 0.001659145 -0.003522321 0.005115100 -0.000499624 -0.001431180 -0.001156181 -0.005060556 -0.003489094 0.001859273 -0.005392922 0.000405545 -0.005747989 0.005675933 0.002335899 -0.002279534 0.000709684 -0.005496501 0.002377415 -0.002300981 0.004342105 -0.003840177 -0.000221125 -0.004000479 0.000339682 0.000927970 -0.001787101 0.001330694 0.000224570 -0.005202949 0.001245132 -0.000286794 -0.003400526 -0.005961162 -0.002446632 -0.000325676 -0.002289253 0.001967616 -0.000566495 0.002457654 0.075410122 0.013994359 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1180.93481100656 -1180.93482280814 -0.000011801578 -1180.93482265905 0.000000149094 -1180.93482292354 -0.000000264496 -1180.93482293678 -0.000000013235 -1180.93482294972 -0.000000012940 -1180.93482295008 -0.000000000360 -1180.93482295004 0.000000000036 -1180.93482295010 -0.000000000055 -1180.93482295 9 1.174970092244e+03 -7.979284185447e+03 3.010828798485e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333580 IEndB= 333580 NGot= 939524096 MDV= 939311163 LenX= 939311163 LenY= 939207038 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -24.247697 -18.775348 -18.763967 -18.737018 -9.997539 -9.994814 -9.973073 -9.970384 -9.938472 -9.937711 -9.934023 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15.957428 15.958630 15.954757 15.955737 15.955362 15.955356 15.955851 15.955914 15.958612 15.954280 15.956709 15.955182 15.952609 15.956691 15.956537 15.955183 15.955406 15.956661 3.630665 2.629324 2.516352 2.620666 1.386757 1.399884 1.442740 1.472076 1.464353 1.518080 1.492841 1.481657 1.483983 1.476327 1.420109 1.430990 1.513325 1.396542 1.401304 1.571566 1.443403 1.473073 1.423726 1.510368 1.306535 1.360176 1.354518 1.260832 1.265050 1.180772 1.228204 1.585235 1.072496 1.221047 1.345409 1.223052 1.149382 1.247915 1.408511 1.369249 1.371792 1.289632 1.180112 1.280932 1.228527 1.400359 1.201272 1.358271 1.615431 1.451755 1.401965 1.528786 1.290880 1.530111 1.633096 1.708741 1.555236 2.127675 1.942178 1.920300 1.318352 1.565782 1.637213 1.414073 1.456757 1.701518 1.567118 1.741731 2.192151 1.507609 2.300465 2.330325 1.820850 2.037439 2.353132 1.654004 1.500980 1.148858 1.163591 1.131806 1.171107 1.247466 1.173509 1.234731 1.220643 1.350409 1.382008 1.222603 1.241875 1.224566 1.319787 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2.523697 2.477109 2.362364 2.677223 2.750988 2.824999 2.807622 2.739418 2.719789 2.773587 3.004928 2.979569 2.747880 2.942722 2.993660 2.796385 3.011665 2.982885 2.982640 3.047093 2.991566 2.889092 2.937721 2.922805 2.850963 2.819265 2.830433 2.838859 2.901750 2.805818 2.719141 2.749290 2.920914 2.860345 2.763503 2.796994 2.883582 2.998893 2.865492 2.807722 2.787300 2.893466 2.930850 2.943283 2.800166 2.812175 2.854082 2.929911 2.988953 2.925897 2.924963 2.907723 2.891705 2.875727 2.921759 2.836433 3.055643 2.971258 2.922296 3.253273 3.193938 3.578854 3.315246 3.427873 5.161105 5.132026 4.863866 6.521225 57.418803 57.416694 57.413511 57.408802 57.409589 57.415212 57.405530 57.404518 57.379362 57.407047 57.396000 57.393334 57.404240 57.389450 57.386452 57.394637 57.384330 57.399358 57.393906 57.394567 57.394918 57.412119 105.845207 105.843031 105.842868 135.429953 1.174970092244D+03 PT18612.600S 2017-12-17T05:20:20.000+01:00 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 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 1.13090 0.86136 1.01734 0.91829 1.40783 1.38563 1.15786 0.48552 0.46913 0.33994 1.13226 0.85949 0.93945 0.90476 1.27606 1.18063 1.01390 0.44923 0.43667 0.20949 1.13245 0.85920 0.97412 0.84368 1.09564 1.27110 1.03866 0.29199 0.40195 0.26025 1.13244 0.85922 0.97361 0.83930 1.07667 1.35222 0.97621 0.22195 0.43629 0.32372 1.17436 0.81382 0.71977 0.52744 0.84492 0.87587 0.85621 0.00433 -0.01075 -0.16619 1.17431 0.81387 0.71531 0.61765 0.86834 0.85062 0.90434 0.02326 0.01927 0.13389 1.17426 0.81386 0.71477 0.63467 0.87858 0.86472 0.89804 0.06447 0.06255 0.14225 1.17451 0.81357 0.74613 0.57235 0.91263 0.88647 0.68160 -0.04685 -0.00076 -0.01233 1.17431 0.81386 0.71954 0.64050 0.86489 0.87234 0.90163 0.04664 0.02776 0.20165 1.17425 0.81400 0.71749 0.68507 0.86254 0.91110 0.90633 0.08622 0.19393 0.21470 1.17426 0.81410 0.71833 0.67866 0.85782 0.90319 0.91266 0.07749 0.21286 0.28084 1.17430 0.81368 0.71382 0.64062 0.85640 0.87042 0.87363 -0.01473 -0.06955 -0.04190 1.17441 0.81385 0.73299 0.65992 0.91399 0.84192 0.80048 0.10090 0.13175 0.13624 1.17431 0.81406 0.71806 0.58976 0.88316 0.83838 0.89673 0.05027 0.02813 0.07047 1.17424 0.81414 0.71931 0.65613 0.86787 0.88012 0.92715 0.05643 0.14588 0.22809 1.17419 0.81415 0.71959 0.75948 0.91211 0.93057 0.88865 0.20379 0.27557 0.16282 1.17446 0.81371 0.76182 0.35171 0.93287 0.88741 0.73454 -0.15451 -0.24676 0.12461 1.17421 0.81411 0.71765 0.70136 0.89025 0.89679 0.90764 0.16390 0.17301 0.22457 1.17424 0.81415 0.71626 0.67367 0.86338 0.90178 0.91195 0.06026 0.20428 0.20463 1.17419 0.81418 0.71969 0.73860 0.93075 0.94125 0.85876 0.27151 0.25590 0.15498 1.17458 0.81371 0.79389 0.34364 0.81579 0.88601 0.77932 0.10733 0.06921 0.07572 1.17423 0.81424 0.72803 0.70099 0.91875 0.90733 0.89613 0.23629 0.21758 0.19867 1.17422 0.81409 0.72145 0.66914 0.88312 0.88879 0.92458 0.11201 0.15319 0.24193 1.17433 0.81388 0.74420 0.63242 0.92684 0.92058 0.79990 0.14514 0.23297 0.23786 1.17456 0.81385 0.79397 0.32205 0.85312 0.93882 0.70766 0.05551 0.03566 0.13646 1.17416 0.81418 0.72611 0.71695 0.93753 0.89480 0.92390 0.22443 0.17527 0.22814 0.51095 0.21937 0.51451 0.24756 0.51071 0.24423 0.51165 0.25324 0.51267 0.26531 0.51881 0.24026 0.51753 0.25765 0.51165 0.22408 0.50878 0.21968 0.51544 0.25567 0.51138 0.24638 0.51268 0.22074 0.51399 0.23605 0.52643 0.29155 0.50924 0.26449 0.51143 0.24716 0.51196 0.24409 0.51294 0.23860 0.51912 0.26910 0.50634 0.21480 0.51497 0.24716 0.51563 0.26899 0.51502 0.25626 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5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 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 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 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 1.13099 0.86132 1.02040 0.93027 1.40531 1.38424 1.11868 0.50427 0.49220 0.38669 1.13233 0.85945 0.94231 0.91849 1.17984 1.20569 1.05863 0.38435 0.46518 0.29450 1.13254 0.85913 0.97592 0.87169 1.10027 1.19462 1.07053 0.33077 0.41100 0.26872 1.13255 0.85914 0.97665 0.86783 1.04572 1.34786 0.96666 0.24879 0.45446 0.33728 1.17440 0.81381 0.71865 0.54609 0.83419 0.87070 0.84957 -0.00880 -0.04409 -0.12220 1.17432 0.81388 0.71637 0.60835 0.86199 0.84826 0.91017 0.00401 0.01664 0.12653 1.17428 0.81387 0.71551 0.64894 0.87324 0.85830 0.90294 0.06541 0.04855 0.17075 1.17470 0.81348 0.74931 0.62980 0.91100 0.88840 0.61486 -0.05619 -0.00731 -0.00527 1.17434 0.81387 0.71957 0.65020 0.85693 0.86413 0.90296 0.03791 0.04422 0.17693 1.17426 0.81404 0.71730 0.68922 0.85580 0.90983 0.90758 0.09829 0.22525 0.24252 1.17428 0.81412 0.71771 0.68748 0.84900 0.90070 0.91169 0.08238 0.20144 0.26164 1.17435 0.81370 0.71237 0.66551 0.84356 0.86830 0.86741 -0.00869 -0.05768 -0.03391 1.17445 0.81384 0.73223 0.66941 0.91350 0.83732 0.78905 0.09149 0.10417 0.12038 1.17434 0.81406 0.71935 0.59505 0.88168 0.83110 0.89232 0.06440 0.03188 0.06981 1.17427 0.81414 0.72018 0.65638 0.85776 0.87577 0.93160 0.05382 0.14325 0.22121 1.17420 0.81420 0.71722 0.76302 0.92476 0.92087 0.87523 0.24705 0.26507 0.16658 1.17452 0.81375 0.76175 0.38791 0.90645 0.88737 0.73139 -0.12052 -0.24539 0.10670 1.17423 0.81412 0.71837 0.70318 0.88326 0.89339 0.90962 0.15758 0.17198 0.22716 1.17425 0.81416 0.71678 0.67938 0.85857 0.89776 0.91548 0.06641 0.18843 0.20059 1.17423 0.81420 0.72043 0.74201 0.93097 0.94045 0.84044 0.24780 0.25329 0.14762 1.17469 0.81375 0.79308 0.38442 0.79936 0.81532 0.81801 0.10760 0.10428 0.02964 1.17426 0.81426 0.72588 0.71454 0.91200 0.90021 0.89103 0.22914 0.21185 0.20078 1.17424 0.81411 0.72164 0.67149 0.87571 0.88436 0.92692 0.11094 0.15394 0.23738 1.17437 0.81392 0.74512 0.63535 0.90615 0.92135 0.79852 0.14552 0.21111 0.23827 1.17464 0.81389 0.79268 0.35028 0.83542 0.92935 0.69347 0.04837 0.03070 0.15016 1.17420 0.81422 0.72623 0.72422 0.93146 0.90211 0.90297 0.22640 0.19408 0.20715 0.51496 0.22307 0.51572 0.24296 0.51417 0.25830 0.51044 0.25518 0.51204 0.24508 0.51631 0.24765 0.51567 0.26469 0.51847 0.21706 0.51453 0.21303 0.51595 0.25992 0.51183 0.24856 0.50954 0.21140 0.51006 0.26352 0.51457 0.27551 0.50948 0.26972 0.51325 0.24375 0.51175 0.24316 0.51458 0.24116 0.51421 0.27637 0.50530 0.21272 0.51153 0.25644 0.51060 0.27783 0.51112 0.26638 0.51100 0.26461 0.48703 0.15071 0.50860 0.24322 0.50807 0.26152 0.51093 0.23651 0.50223 0.25271 0.50711 0.24426 0.50561 0.23806 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 F O O O 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 -0.234367 -0.440785 -0.215200 -0.236952 0.367678 -0.080522 -0.271788 0.287232 -0.241058 -0.634096 -0.600450 0.155079 -0.245839 -0.073983 -0.448358 -0.868209 0.596070 -0.652903 -0.511810 -0.811436 0.159847 -0.773953 -0.570740 -0.589664 0.181027 -0.803064 0.261974 0.241321 0.227532 0.234382 0.242876 0.236040 0.219640 0.264474 0.272440 0.224133 0.239601 0.279059 0.226412 0.209922 0.220800 0.243001 0.245088 0.244256 0.209416 0.281974 0.232034 0.211563 0.222501 0.224387 0.362252 0.248178 0.230412 0.252562 0.245063 0.248625 0.256322 0.00000 1.91915276e+00 -2.46151735e-01 4.56474326e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.8780 -0.6257 1.1602 5.0530 -210.9327 -151.4236 -155.5438 -1.7031 -23.6933 -5.4014 -38.2994 21.2098 17.0896 -1.7031 -23.6933 -5.4014 194.4004 -37.7831 2.4180 -8.4618 4.4476 7.1563 11.9786 0.7453 -8.0245 -4.9949 -13651.8544 -2212.5321 -992.0400 -116.8972 -765.7376 112.4485 0.7152 75.3295 21.3724 -1994.7008 -1991.4365 -523.5421 -81.8227 43.3435 14.9250 0 -1180.934823 3.779E-9 1.837E-5 -28.4746566,15.7689579,12.7056986,-1.2662235,-17.6153721,-4.0158122 C01 [X(C22H31F1O3)] 1.9191528 -0.2461517 0.4564743 @ 0.000008661 -0.000001971 -0.000012769 -0.000026546 -0.000000822 -0.000000411 -0.000005603 -0.000004768 0.000015920 0.000086780 0.000003914 0.000014473 -0.000005785 -0.000027344 0.000031671 0.000022986 0.000010240 0.000022274 0.000036583 -0.000001794 0.000001428 0.000034406 0.000024110 -0.000001534 0.000032596 0.000002864 -0.000042925 -0.000022515 0.000036917 -0.000012018 -0.000021322 -0.000004823 -0.000004000 -0.000032323 -0.000000653 0.000039906 0.000020160 -0.000014532 -0.000001769 0.000020976 -0.000012427 -0.000001670 -0.000000425 -0.000000235 -0.000010382 -0.000025128 0.000032207 0.000018439 -0.000005804 0.000001372 -0.000022937 -0.000016791 -0.000003155 0.000015169 -0.000014300 -0.000003300 0.000005430 0.000006695 -0.000000463 -0.000025024 0.000004762 -0.000020895 0.000001273 -0.000018206 0.000025077 0.000014461 0.000021625 0.000019500 -0.000007087 0.000049474 -0.000010198 0.000015085 -0.000123910 0.000020573 -0.000034815 -0.000021710 0.000012777 0.000010003 -0.000007334 0.000003521 -0.000013513 -0.000025264 0.000012473 -0.000000312 -0.000000572 -0.000002586 0.000006783 -0.000007242 -0.000003968 0.000009243 -0.000001992 -0.000004485 0.000020081 0.000006485 0.000003123 -0.000005563 0.000001532 0.000004212 -0.000007856 0.000008335 0.000001097 0.000008368 -0.000002718 0.000007504 0.000000094 0.000001172 -0.000002826 -0.000003738 -0.000000966 0.000001915 -0.000011288 0.000009128 -0.000020875 0.000003608 0.000006222 -0.000015362 -0.000007099 -0.000012099 -0.000024130 -0.000015957 0.000005460 -0.000005823 -0.000009800 0.000002126 -0.000000690 -0.000010234 -0.000009776 0.000003389 0.000004682 -0.000005637 0.000002514 0.000005075 0.000000171 -0.000010205 0.000005446 0.000007509 -0.000000831 -0.000002076 -0.000007860 -0.000010698 -0.000005613 -0.000000090 0.000001015 -0.000013692 0.000002662 0.000002187 -0.000007504 0.000001563 -0.000004370 -0.000005780 0.000014382 -0.000011325 0.000002116 -0.000002953 0.000005155 0.000000299 0.000001391 -0.000011723 0.000008151 -0.000004138 -0.000004685 -0.000000975 0.000009812 -0.000001336 0.000013432 0.000002957 -0.000003532 0.000005207 0.000002403 0.000009177 0.000000225 331.2320031999998 AuxInfo=1/0/N:22,26,16,20,18,15,23,19,11,24,10,14,21,17,25,7,6,13,9,5,12,8,1,3,4,2/CRV:10.3,13.3,14.3,15.3,24.1,25.1/rA:57FOO1O1CCCCCCCCCCCCC3CCCC3CCC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s1s7;s5;s5;s6;s8;s2s8s10;s9s11;s7;s5;s12;s15s17;s12;s12;s3s9;s14;s19;s17;s4s23s24;s21;s6;s7;s9;s10;s10;s11;s11;s13;s14;s15;s15;s16;s16;s16;s18;s18;s19;s19;s20;s20;s20;s22;s22;s22;s2;s23;s23;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000235673 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C22H31FO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 331.2320031999998 0 1 AuxInfo=1/0/N:22,26,16,20,18,15,23,19,11,24,10,14,21,17,25,7,6,13,9,5,12,8,1,3,4,2/CRV:10.3,13.3,14.3,15.3,24.1,25.1/rA:57FOO1O1CCCCCCCCCCCCC3CCCC3CCC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s1s7;s5;s5;s6;s8;s2s8s10;s9s11;s7;s5;s12;s15s17;s12;s12;s3s9;s14;s19;s17;s4s23s24;s21;s6;s7;s9;s10;s10;s11;s11;s13;s14;s15;s15;s16;s16;s16;s18;s18;s19;s19;s20;s20;s20;s22;s22;s22;s2;s23;s23;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7889.inp" -scrdir="/scratch/" chk=000235673-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000235673 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 19 16 16 16 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 18.9984033 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000254 0.000062 0.027327 0.007305 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.485933e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2612.5505379010 322 748 322 98 98 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F C22H31FO3 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 0 331.2320031999998 AuxInfo=1/0/N:22,26,16,20,18,15,23,19,11,24,10,14,21,17,25,7,6,13,9,5,12,8,1,3,4,2/CRV:10.3,13.3,14.3,15.3,24.1,25.1/rA:57FOO1O1CCCCCCCCCCCCC3CCCC3CCC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s1s7;s5;s5;s6;s8;s2s8s10;s9s11;s7;s5;s12;s15s17;s12;s12;s3s9;s14;s19;s17;s4s23s24;s21;s6;s7;s9;s10;s10;s11;s11;s13;s14;s15;s15;s16;s16;s16;s18;s18;s19;s19;s20;s20;s20;s22;s22;s22;s2;s23;s23;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4848825 0.1160974 0.1056595 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= 23871 NPrTT= 119955 LenC2= 20868 LenP2D= 65111. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 6.59D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 307 307 308 309 309 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1180.36876890613 -1180.56435852331 -0.195589617178 -1180.71011465418 -0.145756130870 -1177.88061694921 2.829497704968 -1180.52717099278 -2.646554043568 -1180.82987464046 -0.302703647679 -1180.83098522354 -0.001110583081 -1180.91513910535 -0.084153881810 -1180.93411857479 -0.018979469440 -1180.93462581048 -0.000507235686 -1180.93467415573 -0.000048345247 -1180.93467725917 -0.000003103439 -1180.93483545143 -0.000158192261 -1180.93484757811 -0.000012126681 -1180.93484501889 0.000002559222 -1180.93484798945 -0.000002970569 -1180.93484806415 -0.000000074700 -1180.93484806781 -0.000000003660 -1180.93484806827 -0.000000000456 -1180.93484806837 -0.000000000104 -1180.93484806835 0.000000000023 -1180.93484807 21 1.174969991849e+03 -7.979284171023e+03 3.010828793205e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 334120 IEndB= 334120 NGot= 939524096 MDV= 939310623 LenX= 939310623 LenY= 939206498 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= 57. Will process 58 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111 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= 939523200 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 174 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= 174 NMatS0= 174 NMatT0= 0 NMatD0= 174 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 171 vectors produced by pass 0 Test12= 2.20D-14 1.00D-09 XBig12= 4.12D+02 1.35D+01. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 2.20D-14 1.00D-09 XBig12= 1.82D+02 3.75D+00. 171 vectors produced by pass 2 Test12= 2.20D-14 1.00D-09 XBig12= 3.46D-01 4.94D-02. 171 vectors produced by pass 3 Test12= 2.20D-14 1.00D-09 XBig12= 1.41D-04 6.66D-04. 89 vectors produced by pass 4 Test12= 2.20D-14 1.00D-09 XBig12= 1.15D-08 9.89D-06. 4 vectors produced by pass 5 Test12= 2.20D-14 1.00D-09 XBig12= 1.05D-12 9.20D-08. 1 vectors produced by pass 6 Test12= 2.20D-14 1.00D-09 XBig12= 1.67D-15 2.15D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 778 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 237.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 307.362 -1.607 217.047 -14.026 3.618 189.039 480.366 -4.357 357.578 -68.774 2.191 383.041 (Enter /mnt/data/applications/G09/g09/l716.exe) PT14970.900S 2017-12-17T06:23:08.000+01:00 -24.24770 -18.77537 -18.76396 -18.73702 -9.99754 -9.99481 -9.97307 -9.97038 -9.93847 -9.93771 -9.93402 -9.92423 -9.91961 -9.91522 -9.91339 -9.91273 -9.91215 -9.90913 -9.90806 -9.90442 -9.90139 -9.90130 -9.89889 -9.89810 -9.89369 -9.89260 -1.06327 -0.95871 -0.94564 -0.92875 -0.80657 -0.78975 -0.74335 -0.73077 -0.71250 -0.69977 -0.68816 -0.67932 -0.66438 -0.64337 -0.63553 -0.62347 -0.60143 -0.58254 -0.56927 -0.54556 -0.53551 -0.52405 -0.50169 -0.49533 -0.47736 -0.46235 -0.45338 -0.44827 -0.44106 -0.43394 -0.42970 -0.42271 -0.41934 -0.41752 -0.40600 -0.39746 -0.39101 -0.38809 -0.38321 -0.37911 -0.37560 -0.37047 -0.36833 -0.36422 -0.36082 -0.35894 -0.35430 -0.35136 -0.34428 -0.34123 -0.33535 -0.33323 -0.32955 -0.32610 -0.32305 -0.31423 -0.31241 -0.30758 -0.30729 -0.30129 -0.29565 -0.29203 -0.28840 -0.28578 -0.27937 -0.27433 -0.27104 -0.26273 -0.23140 -0.22758 -0.20799 -0.18430 -0.08426 -0.07655 -0.00609 0.01932 0.03276 0.05588 0.06195 0.06757 0.07236 0.07726 0.08423 0.08678 0.09592 0.10068 0.10179 0.10365 0.10906 0.11161 0.11511 0.12003 0.12116 0.12541 0.12908 0.13194 0.13285 0.13581 0.13823 0.14598 0.14650 0.15084 0.15121 0.15420 0.16385 0.16695 0.16944 0.16994 0.17449 0.17634 0.18013 0.18333 0.18477 0.18839 0.19195 0.19831 0.20365 0.20736 0.20992 0.21189 0.21638 0.22338 0.22544 0.22801 0.23297 0.23480 0.24052 0.24891 0.25194 0.26231 0.26512 0.26887 0.27600 0.28253 0.28524 0.29168 0.29455 0.29899 0.30420 0.31181 0.32094 0.32634 0.33089 0.33276 0.33833 0.34585 0.35054 0.35634 0.36296 0.37181 0.37813 0.38238 0.38625 0.39259 0.39407 0.40105 0.40494 0.41717 0.42137 0.42723 0.42893 0.43088 0.43935 0.44691 0.45427 0.45870 0.46135 0.46634 0.47249 0.48127 0.48971 0.49717 0.49895 0.50813 0.51295 0.52635 0.52931 0.53481 0.54134 0.54628 0.55623 0.55992 0.56455 0.57914 0.59200 0.60177 0.61000 0.62650 0.63165 0.63795 0.64582 0.66847 0.67171 0.67515 0.69973 0.71238 0.73050 0.75486 0.77897 0.78483 0.78991 0.80306 0.81295 0.82245 0.82893 0.84422 0.85457 0.86646 0.87411 0.88367 0.88947 0.89920 0.93226 0.93307 0.93598 0.94443 0.95708 0.95877 0.97638 0.98684 0.99372 1.01195 1.01933 1.02601 1.03702 1.04110 1.06307 1.06633 1.07230 1.07594 1.07991 1.08721 1.09504 1.10167 1.11030 1.11782 1.12585 1.13799 1.14133 1.15784 1.16282 1.17025 1.17760 1.19084 1.20019 1.20398 1.21188 1.23377 1.24782 1.25620 1.27018 1.27551 1.28787 1.29807 1.31873 1.33606 1.34670 1.35571 1.39785 1.40898 1.43619 1.45423 1.50468 1.54850 1.57527 1.63525 1.71093 1.71449 1.80862 2.08205 22.36825 22.44865 22.50710 22.53949 22.56606 22.58888 22.59703 22.60069 22.61549 22.61976 22.63680 22.65605 22.66124 22.67417 22.67922 22.68710 22.70348 22.72134 22.74040 22.74448 22.75860 22.79482 41.53201 41.55133 41.57088 53.07001 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 F O O O 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 -0.234357 -0.440809 -0.215196 -0.236956 0.367417 -0.080658 -0.272057 0.287232 -0.240904 -0.633780 -0.600500 0.155206 -0.245888 -0.073878 -0.448183 -0.868193 0.596151 -0.653011 -0.511800 -0.811443 0.159827 -0.773951 -0.570779 -0.589642 0.181049 -0.803084 0.262017 0.241424 0.227491 0.234281 0.242853 0.236051 0.219663 0.264450 0.272423 0.224121 0.239588 0.279064 0.226428 0.209939 0.220847 0.243004 0.245061 0.244234 0.209416 0.281973 0.232012 0.211562 0.222496 0.224384 0.362263 0.248170 0.230397 0.252545 0.245070 0.248631 0.256330 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 F O O O C C C C C C C C C C C C C C C C C C C C C C -0.234357 -0.078546 -0.215196 -0.236956 0.367417 0.181359 -0.030633 0.287232 -0.013413 -0.156646 -0.144785 0.155206 0.018562 0.198545 0.015526 -0.152762 0.596151 -0.189159 -0.022505 -0.088043 0.159827 -0.115509 -0.092212 -0.337097 0.181049 -0.053053 0.00000 -1.91531257e+00 2.35574153e-01 4.77234018e-01 3.07362436e+02 -1.60721654e+00 2.17047345e+02 -1.40264060e+01 3.61837852e+00 1.89039322e+02 -7.3959 -0.0008 -0.0005 0.0009 7.2613 18.0170 32.4666 45.4202 61.2376 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.2943 45.3804 61.1810 71.7427 78.3534 93.7118 117.2319 128.8432 136.7331 150.9513 170.9388 182.2981 190.0310 199.3992 206.5387 219.8694 224.1885 233.9720 251.8160 256.3012 265.2043 271.8018 284.8194 292.7870 305.0563 322.0529 340.5267 361.7100 366.3435 378.6037 388.4418 400.8551 421.9735 451.6902 462.9494 469.1798 504.8414 509.4500 519.9363 525.6128 535.6011 572.4690 583.8503 588.8260 618.4245 639.9749 659.2643 682.6309 729.7886 758.7575 774.6973 802.7940 827.8449 837.1834 848.4155 856.0380 862.7598 884.5247 901.8626 908.1857 925.4817 932.0925 941.2140 943.3473 950.4928 956.8680 966.0621 971.0744 993.7744 1017.1291 1020.6575 1033.1454 1036.9415 1046.2851 1070.5563 1078.0579 1086.7624 1092.7395 1103.4159 1113.8401 1120.1817 1132.1026 1142.4444 1154.8893 1160.0858 1171.1720 1175.3708 1182.6747 1195.1612 1204.2804 1212.8989 1219.0056 1228.7778 1238.2703 1241.9584 1257.9714 1265.1596 1280.8704 1288.4321 1291.9104 1302.4798 1314.7884 1324.1424 1328.1700 1328.9454 1340.8787 1343.8282 1344.6201 1349.5457 1355.4532 1364.8077 1368.9971 1370.0847 1375.5743 1386.3618 1387.4287 1402.9129 1441.7748 1442.9592 1449.2615 1455.1133 1455.8010 1467.5883 1470.9476 1474.7832 1476.8446 1477.1627 1479.5296 1489.7679 1499.4851 1501.3229 1585.1463 1620.0021 1631.1793 2952.0617 2954.1877 2966.7316 2971.9978 2975.0453 2978.4337 2978.6082 2983.0802 2984.0595 2988.1640 2996.4431 2999.9330 3000.3273 3011.0645 3041.5385 3041.7924 3051.2304 3054.3989 3058.8109 3060.1660 3061.1753 3062.4418 3063.1141 3066.4174 3069.4493 3079.7242 3086.2658 3120.1707 3120.6892 3122.1463 3584.6321 6.6920 3.8002 5.3332 4.1407 3.0192 4.2112 1.7424 1.6115 3.1487 4.0065 1.3757 2.4164 4.4827 3.5232 3.0053 1.3280 2.0863 2.3199 2.0925 2.3828 2.3399 3.1927 3.1657 1.3856 2.8247 3.0974 2.7194 2.7729 3.2330 3.1922 2.9928 3.2135 3.2911 2.9820 3.1529 3.1582 3.6102 2.8723 3.6786 2.5903 3.6982 3.1433 3.6738 3.5029 3.6696 3.4922 3.2035 3.8120 3.0974 3.6225 2.1815 2.4363 2.2109 3.3152 2.6888 2.5931 3.1938 1.4612 2.3933 2.0101 1.9119 1.8191 2.1107 1.8114 2.0057 1.9261 2.1979 1.8154 2.4526 1.8476 2.0532 2.0101 1.8327 1.9766 2.2743 2.3383 2.1809 2.4303 2.6017 2.5801 1.7117 2.2972 2.3025 2.1372 2.2898 1.6999 1.6925 2.0339 1.9145 1.5643 1.8934 1.7106 1.6109 1.3947 1.5354 1.4617 1.4746 1.9901 1.5358 1.4853 1.4508 1.6385 1.4608 1.3972 1.4541 1.9691 1.4199 1.4534 1.4717 1.4057 1.2819 1.2172 1.3371 1.3578 1.2133 1.2080 1.1964 1.0785 1.0756 1.0692 1.0738 1.0840 1.0841 1.0534 1.0714 1.0468 1.0630 1.0758 1.0626 1.0559 1.0547 9.8995 7.0600 7.9161 1.0664 1.0808 1.0367 1.0563 1.0545 1.0655 1.0476 1.0707 1.0677 1.0658 1.0378 1.0600 1.0596 1.0836 1.0971 1.0963 1.1012 1.0992 1.0956 1.0942 1.0884 1.1019 1.0990 1.1005 1.0989 1.0982 1.0947 1.0913 1.1003 1.0986 1.0659 0.0041 0.0046 0.0118 0.0126 0.0109 0.0218 0.0141 0.0158 0.0347 0.0538 0.0237 0.0473 0.0954 0.0825 0.0755 0.0378 0.0618 0.0748 0.0782 0.0922 0.0970 0.1390 0.1513 0.0700 0.1549 0.1893 0.1858 0.2137 0.2556 0.2696 0.2661 0.3042 0.3453 0.3585 0.3981 0.4096 0.5421 0.4392 0.5859 0.4216 0.6251 0.6069 0.7379 0.7156 0.8269 0.8427 0.8203 1.0466 0.9720 1.2287 0.7714 0.9251 0.8927 1.3690 1.1403 1.1196 1.4007 0.6736 1.1469 0.9768 0.9648 0.9312 1.1017 0.9497 1.0676 1.0390 1.2086 1.0086 1.4271 1.1262 1.2602 1.2641 1.1611 1.2748 1.5358 1.6012 1.5176 1.7098 1.8663 1.8860 1.2655 1.7347 1.7706 1.6795 1.8156 1.3738 1.3776 1.6762 1.6113 1.3367 1.6412 1.4976 1.4330 1.2599 1.3953 1.3628 1.3906 1.9237 1.5022 1.4606 1.4501 1.6688 1.5091 1.4521 1.5131 2.0859 1.5108 1.5483 1.5792 1.5217 1.4068 1.3440 1.4788 1.5137 1.3740 1.3701 1.3874 1.3209 1.3195 1.3232 1.3396 1.3536 1.3757 1.3428 1.3729 1.3452 1.3665 1.3875 1.3895 1.3988 1.4007 14.6555 10.9166 12.4097 5.4757 5.5572 5.3761 5.4972 5.4992 5.5688 5.4760 5.6135 5.6018 5.6072 5.4899 5.6203 5.6200 5.7883 5.9797 5.9763 6.0404 6.0418 6.0398 6.0374 6.0093 6.0886 6.0752 6.0966 6.1002 6.1369 6.1435 6.2598 6.3136 6.3093 8.0694 2.6270 2.1133 1.6381 4.3325 0.3671 1.0872 0.8834 0.1689 21.1685 0.4107 30.9129 5.4946 0.6529 21.0511 0.3784 13.8719 10.2254 0.1493 6.4570 10.3245 2.8555 1.4020 5.2534 5.7735 0.1629 3.2048 1.5851 0.5438 2.5359 0.7396 3.1818 0.6863 6.1183 3.8676 1.7186 2.3427 4.4447 6.2790 1.8540 2.1511 2.3862 2.3071 7.9521 7.3752 4.8107 0.5406 4.2708 5.7284 1.4849 3.8206 6.0911 2.1570 2.6176 11.0662 11.3712 7.4570 15.7504 22.3707 1.0402 12.1968 2.2043 1.1324 4.1597 5.5199 22.3388 9.2914 17.2757 18.7697 24.9728 9.4379 3.4139 3.9609 5.2508 17.1764 3.9700 13.6827 1.2286 7.2945 6.6420 4.7814 18.0175 5.1699 9.2535 18.8008 25.4770 38.8720 13.0604 26.7305 14.2139 3.1943 7.6642 11.4043 16.0838 21.5226 18.4705 34.6123 17.2802 30.0485 17.6209 10.3119 5.3122 3.5298 6.3656 16.2578 22.9155 8.2771 6.1265 2.9952 10.9754 2.3906 17.1171 37.6890 33.3960 4.4063 26.4958 4.9628 46.6379 20.9890 16.0325 10.6311 14.2817 15.2683 6.7109 10.1362 8.3630 9.7293 15.2477 1.3787 3.9108 4.5488 8.8854 187.7812 104.1352 163.2482 17.4764 0.7364 29.1629 29.4983 4.7529 14.7404 5.5088 23.9907 20.9508 22.0166 37.7431 30.5248 18.6025 13.2163 35.9246 5.6487 24.5417 41.1751 7.2983 12.9007 14.4840 23.1548 51.4011 20.4401 36.1644 37.6827 13.7653 10.1919 16.0082 3.3361 22.6587 9 8 8 8 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 0.03 0.04 -0.09 0.03 -0.03 -0.18 0.06 -0.03 0.16 0.14 -0.07 0.33 0.00 0.01 -0.04 -0.02 0.02 -0.07 -0.01 0.03 -0.10 -0.01 0.03 -0.10 -0.04 0.00 0.04 -0.02 0.03 -0.09 -0.01 0.01 -0.02 -0.02 0.02 -0.06 -0.01 0.03 -0.13 -0.03 -0.01 0.06 0.00 0.03 -0.14 0.09 0.00 -0.03 0.00 0.01 -0.04 -0.01 0.03 -0.11 -0.01 0.01 -0.03 -0.07 0.03 -0.05 -0.01 -0.02 0.11 -0.11 -0.02 0.11 -0.01 -0.04 0.08 0.05 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