Gaussian 09 GINC-KIMIK2072 CBGUSER 000228601 EM64L-G09RevD.01 14-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:26,25,17,20,18,14,15,13,23,19,10,22,21,16,12,5,7,24,11,6,9,8,1,3,4,2/CRV:9.3,13.3,14.3,18.3,24.1,25.1/rA:57FOO1O1CCCCCCCCCCCC3CCCCC3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s7;s8;s6;s2s8s10;s6;s5;s7;s12s13;s9;s6;s14s16;s9;s9;s3s12;s19;s16;s4s22s23;s21;s22;s5;s7;s10;s10;s11;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s18;s18;s19;s19;s20;s20;s20;s22;s23;s2;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12388.inp" -scrdir="/scratch/" chk=000228601.chk nprocshared=4 mem=3GB #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 000228601 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 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 19 19 19 20 20 20 21 22 22 22 23 23 25 25 25 26 26 26 8 11 51 21 24 6 7 13 27 10 12 17 8 14 28 9 11 16 19 20 11 29 30 31 15 21 32 15 33 34 18 35 36 37 38 18 23 39 40 41 42 43 22 44 45 46 47 48 25 24 26 49 24 50 52 53 54 55 56 57 1.3813 1.4277 0.9915 1.2104 1.2123 1.5609 1.5324 1.5379 1.1224 1.5369 1.564 1.5361 1.5564 1.5375 1.1187 1.5722 1.569 1.5295 1.5499 1.5397 1.541 1.108 1.1104 1.1213 1.5524 1.5217 1.1148 1.546 1.1012 1.1026 1.5306 1.1077 1.1091 1.108 1.1013 1.5047 1.3416 1.0991 1.0968 1.0998 1.1125 1.1112 1.5358 1.108 1.1096 1.0943 1.1011 1.0968 1.5039 1.531 1.5265 1.1208 1.4793 1.0915 1.0981 1.0991 1.1006 1.0968 1.1005 1.094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 6 6 6 7 7 13 5 5 5 10 10 12 5 5 5 8 8 14 1 1 1 7 7 9 8 8 8 16 16 19 6 6 6 11 11 29 2 2 2 8 8 10 6 6 6 15 15 21 5 5 5 15 15 33 7 7 7 18 18 35 12 12 12 13 13 37 9 9 18 6 6 6 39 39 40 14 14 14 16 16 42 9 9 9 22 22 44 9 9 9 46 46 47 3 3 12 19 19 19 24 24 26 16 16 24 4 4 22 21 21 21 52 52 53 22 22 22 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 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 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 51 7 13 27 13 27 27 10 12 17 12 17 17 8 14 28 14 28 28 7 9 11 9 11 11 16 19 20 19 20 20 11 29 30 29 30 30 8 10 31 10 31 31 15 21 32 21 32 32 15 33 34 33 34 34 18 35 36 35 36 36 13 37 38 37 38 38 18 23 23 39 40 41 40 41 41 16 42 43 42 43 43 22 44 45 44 45 45 46 47 48 47 48 48 12 25 25 24 26 49 26 49 49 24 50 50 22 23 23 52 53 54 53 54 54 55 56 57 56 57 57 110.8555 111.3148 103.799 108.0265 119.0137 107.7833 106.3771 107.5691 100.67 113.5398 114.9183 110.7453 109.1298 109.284 111.0625 109.703 110.4179 107.8657 108.4453 106.8493 105.9711 102.9989 111.164 114.622 114.2211 109.0524 109.4042 111.227 111.0911 106.6664 109.3819 113.0674 110.1271 110.4051 108.9373 108.5561 105.4487 111.6354 110.1579 100.9426 114.6873 109.2829 109.2317 104.2932 113.371 109.3038 112.4599 109.0866 108.2146 104.1471 111.8473 111.7875 111.6218 111.1362 106.4195 112.0306 109.5738 110.5258 109.4787 109.6473 105.3659 107.4372 110.4604 110.5055 110.9286 111.3704 106.1781 116.8413 122.4931 120.4768 111.4049 111.8244 112.2402 106.5953 106.9848 107.4729 113.7417 110.1012 108.94 108.0352 110.6549 105.006 113.041 110.7699 109.2063 108.3413 109.3754 105.8487 112.449 110.8462 111.067 107.9902 107.5054 106.7361 122.8145 121.5649 115.6136 109.426 111.2964 109.4666 111.0837 106.7044 108.7434 123.9951 122.2408 113.7641 122.7329 121.9529 115.2457 111.204 112.5198 111.053 107.4236 106.6064 107.7587 111.8928 110.6115 111.7666 106.2118 108.0057 108.1134 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 13 13 13 27 27 27 6 6 6 13 13 13 27 27 27 6 6 6 7 7 7 27 27 27 5 5 5 12 12 12 17 17 17 5 5 5 10 10 10 17 17 17 5 5 5 10 10 10 12 12 12 5 5 5 14 14 14 28 28 28 5 5 5 8 8 8 28 28 28 1 1 1 7 7 7 11 11 11 1 1 1 7 7 7 9 9 9 8 8 19 19 20 20 8 8 8 16 16 16 20 20 20 8 8 8 16 16 16 19 19 19 6 6 6 29 29 29 30 30 30 6 6 6 21 21 21 32 32 32 6 6 15 15 32 32 5 5 5 33 33 33 34 34 34 7 7 7 35 35 35 36 36 36 9 9 9 23 23 23 9 9 18 18 9 9 9 44 44 44 45 45 45 3 3 3 12 12 12 19 19 26 26 49 49 19 19 19 24 24 24 49 49 49 16 16 50 50 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 6 6 6 6 6 6 6 6 6 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 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 16 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 21 21 21 21 21 21 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 23 23 23 23 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 24 24 24 24 24 24 26 26 26 26 26 26 26 26 26 24 24 24 24 8 10 31 10 12 17 10 12 17 10 12 17 8 14 28 8 14 28 8 14 28 15 33 34 15 33 34 15 33 34 11 29 30 11 29 30 11 29 30 15 21 32 15 21 32 15 21 32 39 40 41 39 40 41 39 40 41 1 9 11 1 9 11 1 9 11 18 35 36 18 35 36 18 35 36 16 19 20 16 19 20 16 19 20 2 10 31 2 10 31 2 10 31 18 23 18 23 18 23 22 44 45 22 44 45 22 44 45 46 47 48 46 47 48 46 47 48 2 8 31 2 8 31 2 8 31 13 37 38 13 37 38 13 37 38 3 25 3 25 3 25 12 37 38 12 37 38 12 37 38 16 42 43 16 42 43 16 42 43 14 42 43 14 42 43 24 50 24 50 24 26 49 24 26 49 24 26 49 52 53 54 52 53 54 4 23 4 23 4 23 55 56 57 55 56 57 55 56 57 4 22 4 22 71.9259 -56.7009 -172.0641 -65.6214 173.7567 57.2808 165.1857 44.5638 -71.9122 52.5262 -68.0957 175.4283 60.7752 -177.1648 -57.2937 -178.616 -56.5559 63.3152 -57.5189 64.5412 -175.5877 -34.9456 -155.6404 85.1354 -159.2942 80.011 -39.2132 78.9022 -41.7926 -161.0168 56.2047 -65.9191 178.0391 167.3811 45.2573 -70.7845 -68.3993 169.4769 53.4351 -36.7149 -159.3695 79.8225 -151.9432 85.4022 -35.4058 82.9891 -39.6655 -160.4735 60.2785 179.4505 -59.6731 -178.5841 -59.4121 61.4642 -51.121 68.0511 -171.0726 66.2422 -178.573 -47.169 -56.2047 58.9801 -169.6159 -174.5447 -59.36 72.044 -176.3824 61.9046 -53.7803 -54.9844 -176.6974 67.6176 63.0006 -58.7124 -174.3973 61.292 -60.395 178.6562 -54.4361 -176.1231 62.9281 173.9542 52.2672 -68.6816 158.413 -75.4052 47.6122 -85.927 40.2548 163.2722 43.9884 170.1701 -66.8124 49.1839 -135.7929 169.8423 -15.1345 -71.0303 103.993 165.0521 43.2469 -72.9473 44.6015 -77.2036 166.6022 -72.8853 165.3096 49.1154 -49.2584 71.7335 -169.7842 69.5466 -169.4615 -50.9792 -170.2203 -49.2284 69.2539 81.8112 -45.1312 -168.1762 -155.4014 77.6562 -45.3887 -41.0559 -167.9983 68.9567 16.1493 -104.969 137.8348 139.3981 18.2797 -98.9164 -100.539 138.3426 21.1465 106.0053 -74.9364 -12.0075 167.0509 -132.5738 46.4846 11.4874 132.311 -109.6563 132.3331 -106.8432 11.1895 -109.0318 11.7918 129.8246 48.5558 -72.8525 172.4971 170.3233 48.915 -65.7355 -74.5438 164.0479 49.3975 -47.086 75.4661 -170.0936 137.7844 -99.6635 14.7768 -0.7457 179.2425 174.1014 -5.9104 -57.6638 179.1833 58.9464 65.4965 -57.6565 -177.8933 -179.5696 57.2775 -62.9594 104.3825 -135.0506 -14.1599 -74.6887 45.8782 166.7689 -142.1714 40.7875 -18.8925 164.0664 99.4837 -77.5575 54.556 172.7594 -66.7207 -67.6433 50.5602 171.0801 175.2189 -66.5777 53.9423 170.141 -12.7925 -9.8481 167.2184 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate 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= 20898 LenP2D= 65321. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 7.17D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 342 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00104 0.00246 0.00270 0.00290 0.00412 0.00447 0.00463 0.00482 0.00568 0.00615 0.00730 0.00755 0.00759 0.01141 0.01311 0.01472 0.01784 0.01987 0.02185 0.02417 0.02786 0.02833 0.02939 0.03215 0.03397 0.03558 0.03739 0.03766 0.03960 0.04127 0.04246 0.04323 0.04436 0.04632 0.04708 0.04821 0.04850 0.04921 0.04965 0.05032 0.05116 0.05240 0.05328 0.05370 0.05437 0.05472 0.05516 0.05578 0.05628 0.05653 0.05699 0.05788 0.05909 0.06007 0.06321 0.06805 0.06837 0.07016 0.07170 0.07330 0.07444 0.07471 0.07690 0.08050 0.08264 0.08322 0.08369 0.08545 0.08831 0.09147 0.09366 0.09556 0.10040 0.11559 0.11955 0.12592 0.13669 0.13898 0.14711 0.15469 0.15641 0.15833 0.15937 0.15994 0.15995 0.16000 0.16001 0.16007 0.16017 0.16023 0.16037 0.16097 0.16258 0.16354 0.16513 0.17021 0.17422 0.18823 0.19224 0.19727 0.20883 0.21836 0.22815 0.23316 0.24573 0.24930 0.25009 0.25616 0.25873 0.26360 0.26449 0.26856 0.26982 0.27491 0.27841 0.27915 0.28345 0.28611 0.28631 0.28925 0.29105 0.29453 0.29705 0.29944 0.30492 0.31017 0.31358 0.31459 0.31564 0.31766 0.31893 0.32154 0.32332 0.32417 0.32510 0.32595 0.32699 0.32728 0.32798 0.32832 0.32842 0.32857 0.33095 0.33416 0.33538 0.33560 0.33623 0.33631 0.33713 0.33804 0.33873 0.33929 0.34024 0.34044 0.34268 0.34363 0.34549 0.34669 0.35320 0.39522 0.42187 0.49745 0.54749 0.87655 0.99201 RFO step: Lambda=-2.45191310D-07. 1 2 3 0.00139942 0.00000111 0.00000000 0.00000078 0.00000023 0.00000023 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 2.85411 2.78723 1.86873 2.38574 2.39905 2.94906 2.91808 2.92197 2.10029 2.92518 2.99923 2.94024 2.94026 2.92902 2.09672 2.98463 2.96749 2.90875 2.94537 2.96007 2.93196 2.09245 2.09316 2.08332 2.95877 2.89319 2.09535 2.96090 2.08567 2.09201 2.92295 2.08955 2.08981 2.08566 2.08677 2.86717 2.58697 2.08378 2.09137 2.09201 2.10013 2.08810 2.92439 2.09167 2.08972 2.08641 2.07890 2.08673 2.87821 2.90546 2.91260 2.10364 2.79221 2.07508 2.09398 2.08924 2.08074 2.08930 2.08350 2.08856 1.91245 1.99139 1.81489 1.84660 2.07652 1.84923 1.87063 1.87654 1.72599 1.96960 2.00541 1.96478 1.90926 1.91902 1.93020 1.91521 1.92226 1.88364 1.89274 1.81517 1.82615 1.75726 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-0.00098 -0.00081 0.00041 0.00038 0.00039 0.00061 0.00058 0.00059 0.00107 0.00104 0.00105 0.00105 0.00079 0.00096 0.00115 0.00089 0.00106 0.00079 0.00053 0.00070 0.00175 0.00171 0.00143 0.00120 0.00116 0.00088 0.00149 0.00145 0.00117 -0.00029 -0.00027 0.00001 -0.00034 -0.00032 -0.00004 -0.00050 -0.00049 -0.00020 -0.00020 0.00002 -0.00017 -0.00018 0.00004 -0.00015 0.00008 0.00029 0.00010 0.00061 0.00080 0.00078 0.00062 0.00081 0.00079 0.00036 0.00055 0.00053 0.00010 -0.00021 -0.00002 -0.00014 -0.00045 -0.00026 0.00027 -0.00004 0.00014 -0.00025 -0.00001 -0.00041 -0.00017 -0.00048 -0.00024 0.00035 0.00032 0.00020 0.00047 0.00044 0.00033 0.00049 0.00046 0.00034 0.00067 0.00074 0.00068 0.00080 0.00087 0.00081 0.00068 0.00074 0.00068 -0.00005 0.00016 -0.00003 0.00003 0.00025 0.00005 -0.00025 -0.00003 -0.00023 -0.00157 -0.00187 -0.00201 -0.00108 -0.00137 -0.00151 -0.00183 -0.00213 -0.00227 0.00095 0.00115 0.00041 0.00061 0.00111 0.00130 0.00146 0.00175 0.00194 0.00191 0.00221 0.00239 0.00190 0.00220 0.00238 0.00066 0.00071 0.00075 0.00054 0.00059 0.00062 0.00063 0.00068 0.00071 -0.00050 -0.00068 -0.00058 -0.00073 -0.00091 -0.00082 -0.00029 -0.00022 -0.00005 0.00002 -0.00038 -0.00048 -0.00045 -0.00034 -0.00044 -0.00041 -0.00028 -0.00038 -0.00035 0.00058 0.00061 0.00053 0.00038 0.00042 0.00033 0.00118 -0.00002 0.00119 -0.00001 0.00146 0.00027 -0.00076 -0.00082 -0.00078 -0.00070 -0.00076 -0.00072 -0.00099 -0.00105 -0.00101 -0.00082 0.00036 -0.00089 0.00029 2.85390 2.78742 1.86869 2.38578 2.39931 2.94910 2.91799 2.92194 2.10031 2.92501 2.99899 2.94031 2.94023 2.92900 2.09674 2.98462 2.96740 2.90880 2.94532 2.96005 2.93196 2.09245 2.09320 2.08336 2.95887 2.89330 2.09537 2.96077 2.08566 2.09204 2.92304 2.08954 2.08979 2.08561 2.08680 2.86705 2.58699 2.08375 2.09143 2.09201 2.10015 2.08810 2.92456 2.09169 2.08972 2.08637 2.07889 2.08678 2.87819 2.90524 2.91245 2.10365 2.79203 2.07505 2.09397 2.08928 2.08073 2.08932 2.08351 2.08854 1.91228 1.99106 1.81470 1.84660 2.07638 1.84966 1.87089 1.87632 1.72626 1.96916 2.00541 1.96487 1.90953 1.91899 1.93023 1.91495 1.92230 1.88382 1.89277 1.81507 1.82610 1.75707 1.99374 2.01903 2.00990 1.88517 1.90334 1.95135 1.93434 1.87381 1.91580 1.98016 1.89743 1.95870 1.87885 1.86849 1.87593 1.97779 1.95144 1.80658 1.97605 1.85170 1.88678 1.80942 1.99283 1.85787 1.98839 1.92327 1.88726 1.80893 1.96145 1.93417 1.95292 1.93714 1.87055 1.96901 1.90671 1.89285 1.90984 1.90753 1.87554 1.86082 1.91198 1.92211 1.95155 1.94579 1.87200 2.03777 2.13100 2.11195 1.94980 1.93684 1.96295 1.84897 1.86073 1.89928 1.97668 1.89413 1.92368 1.88954 1.91943 1.85594 1.99585 1.89748 1.90317 1.88275 1.90050 1.88086 1.96225 1.91912 1.90765 1.89344 1.87093 1.90938 2.12325 2.11619 2.04374 1.92193 1.95652 1.89612 1.95777 1.84031 1.88617 2.16885 2.09957 2.01413 2.13526 2.11466 2.03178 1.90845 1.94218 1.92952 1.86033 1.89919 1.92241 1.93268 1.92952 1.93241 1.87443 1.89039 1.90292 1.58719 -0.67150 -2.69830 -1.06734 3.12568 1.10941 2.92706 0.83689 -1.17938 0.95886 -1.13130 3.13561 0.96724 3.09392 -1.10205 3.12007 -1.03644 1.05078 -1.05718 1.06950 -3.12646 -0.63115 -2.74290 1.44790 -2.86857 1.30287 -0.78952 1.31947 -0.79227 -2.88466 0.98438 -1.10535 3.10516 2.88662 0.79690 -1.27578 -1.19495 2.99851 0.92584 -0.71652 -2.88989 1.31240 -2.70804 1.40177 -0.67912 1.34529 -0.82808 -2.90897 1.30180 -2.92219 -0.78996 -2.85382 -0.79463 1.33760 -0.60148 1.45771 -2.69324 1.12401 3.10372 -0.78483 -1.00737 0.97233 -2.91622 -3.07082 -1.09111 1.30352 -3.03121 1.12369 -0.91560 -0.90648 -3.03477 1.20913 1.15144 -0.97684 -3.01613 1.04650 -1.05702 3.10436 -0.92665 -3.03017 1.13121 2.95790 0.85438 -1.26742 2.83745 -1.19962 0.86695 -1.50269 0.74343 2.81000 0.88501 3.13113 -1.08549 0.86860 -2.34759 2.95261 -0.26358 -1.23841 1.82859 2.84657 0.74166 -1.30462 0.77351 -1.33140 2.90550 -1.29337 2.88490 0.83863 -0.98068 1.13092 -3.05604 1.08397 -3.08762 -0.99140 -3.09527 -0.98368 1.11255 1.41042 -0.84918 -2.89530 -2.77249 1.25110 -0.79502 -0.76008 -3.01968 1.21738 0.35146 -1.76328 2.46499 2.52770 0.41297 -1.64195 -1.63082 2.53763 0.48271 1.52095 -1.61948 -0.55357 2.58919 -2.69803 0.44473 0.16337 2.25267 -1.93499 2.28085 -1.91302 0.18250 -1.91365 0.17566 2.27118 0.85606 -1.24264 3.01464 2.98258 0.88388 -1.14203 -1.25119 2.93330 0.90739 -0.86298 1.23833 -3.02389 2.35234 -1.82953 0.19143 -0.05478 3.12702 3.00909 -0.09229 -0.95461 3.13594 1.05275 1.15847 -1.03417 -3.11736 -3.08806 1.00249 -1.08071 1.90633 -2.32641 -0.18427 -1.23642 0.81402 2.95617 -2.58243 0.61710 -0.39050 2.80903 1.65834 -1.42531 0.98918 3.06447 -1.10793 -1.18370 0.89159 3.00237 3.07821 -1.12969 0.98109 3.06548 -0.13332 -0.11454 2.96984 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000167 0.000016 0.009028 0.001399 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.505032e-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 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 19 19 19 20 20 20 21 22 22 22 23 23 25 25 25 26 26 26 8 11 51 21 24 6 7 13 27 10 12 17 8 14 28 9 11 16 19 20 11 29 30 31 15 21 32 15 33 34 18 35 36 37 38 18 23 39 40 41 42 43 22 44 45 46 47 48 25 24 26 49 24 50 52 53 54 55 56 57 1.5103 1.4749 0.9889 1.2625 1.2695 1.5606 1.5442 1.5462 1.1114 1.5479 1.5871 1.5559 1.5559 1.55 1.1095 1.5794 1.5703 1.5392 1.5586 1.5664 1.5515 1.1073 1.1077 1.1024 1.5657 1.531 1.1088 1.5668 1.1037 1.107 1.5468 1.1057 1.1059 1.1037 1.1043 1.5172 1.369 1.1027 1.1067 1.107 1.1113 1.105 1.5475 1.1069 1.1058 1.1041 1.1001 1.1043 1.5231 1.5375 1.5413 1.1132 1.4776 1.0981 1.1081 1.1056 1.1011 1.1056 1.1025 1.1052 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 6 6 6 7 7 13 5 5 5 10 10 12 5 5 5 8 8 14 1 1 1 7 7 9 8 8 8 16 16 19 6 6 6 11 11 29 2 2 2 8 8 10 6 6 6 15 15 21 5 5 5 15 15 33 7 7 7 18 18 35 12 12 12 13 13 37 9 9 18 6 6 6 39 39 40 14 14 14 16 16 42 9 9 9 22 22 44 9 9 9 46 46 47 3 3 12 19 19 19 24 24 26 16 16 24 4 4 22 21 21 21 52 52 53 22 22 22 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 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 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 51 7 13 27 13 27 27 10 12 17 12 17 17 8 14 28 14 28 28 7 9 11 9 11 11 16 19 20 19 20 20 11 29 30 29 30 30 8 10 31 10 31 31 15 21 32 21 32 32 15 33 34 33 34 34 18 35 36 35 36 36 13 37 38 37 38 38 18 23 23 39 40 41 40 41 41 16 42 43 42 43 43 22 44 45 44 45 45 46 47 48 47 48 48 12 25 25 24 26 49 26 49 49 24 50 50 22 23 23 52 53 54 53 54 54 55 56 57 56 57 57 109.5754 114.0985 103.9853 105.8024 118.9759 105.953 107.179 107.5179 98.8918 112.8495 114.9017 112.5737 109.3927 109.9515 110.592 109.7333 110.1376 107.9245 108.4459 104.0015 104.6309 100.6835 114.2161 115.6844 115.1593 108.0124 109.0577 111.7946 110.8362 107.3579 109.7693 113.4576 108.7094 112.2106 107.6504 107.0639 107.4937 113.3225 111.8229 103.5044 113.2143 106.0903 108.1004 103.6546 114.1654 106.4369 113.9323 110.2112 108.1531 103.6381 112.3662 110.8445 111.8899 110.989 107.178 112.8311 109.2416 108.4462 109.4299 109.2883 107.457 106.6216 109.5374 110.1437 111.8047 111.4972 107.2491 116.7567 122.0978 121.0039 111.7132 110.9808 112.4642 105.9368 106.6014 108.8309 113.2565 108.5354 110.2161 108.2586 109.9725 106.3358 114.363 108.7132 109.0415 107.87 108.8931 107.7631 112.4265 109.9558 109.2969 108.4851 107.1992 109.4048 121.6488 121.2589 117.0923 110.1265 112.1008 108.6536 112.1627 105.4354 108.0633 124.2708 120.2981 115.3946 122.3447 121.1625 116.4042 109.3377 111.2808 110.5661 106.5907 108.8113 110.1419 110.7301 110.5549 110.7192 107.401 108.3125 109.0269 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 13 13 13 27 27 27 6 6 6 13 13 13 27 27 27 6 6 6 7 7 7 27 27 27 5 5 5 12 12 12 17 17 17 5 5 5 10 10 10 17 17 17 5 5 5 10 10 10 12 12 12 5 5 5 14 14 14 28 28 28 5 5 5 8 8 8 28 28 28 1 1 1 7 7 7 11 11 11 1 1 1 7 7 7 9 9 9 8 8 19 19 20 20 8 8 8 16 16 16 20 20 20 8 8 8 16 16 16 19 19 19 6 6 6 29 29 29 30 30 30 6 6 6 21 21 21 32 32 32 6 6 15 15 32 32 5 5 5 33 33 33 34 34 34 7 7 7 35 35 35 36 36 36 9 9 9 23 23 23 9 9 18 18 9 9 9 44 44 44 45 45 45 3 3 3 12 12 12 19 19 26 26 49 49 19 19 19 24 24 24 49 49 49 16 16 50 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 6 6 6 6 6 6 6 6 6 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 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 16 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 21 21 21 21 21 21 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 23 23 23 23 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 24 24 24 24 24 24 26 26 26 26 26 26 26 26 26 24 24 24 8 10 31 10 12 17 10 12 17 10 12 17 8 14 28 8 14 28 8 14 28 15 33 34 15 33 34 15 33 34 11 29 30 11 29 30 11 29 30 15 21 32 15 21 32 15 21 32 39 40 41 39 40 41 39 40 41 1 9 11 1 9 11 1 9 11 18 35 36 18 35 36 18 35 36 16 19 20 16 19 20 16 19 20 2 10 31 2 10 31 2 10 31 18 23 18 23 18 23 22 44 45 22 44 45 22 44 45 46 47 48 46 47 48 46 47 48 2 8 31 2 8 31 2 8 31 13 37 38 13 37 38 13 37 38 3 25 3 25 3 25 12 37 38 12 37 38 12 37 38 16 42 43 16 42 43 16 42 43 14 42 43 14 42 43 24 50 24 50 24 26 49 24 26 49 24 26 49 52 53 54 52 53 54 4 23 4 23 4 23 55 56 57 55 56 57 55 56 57 4 22 4 90.7735 -38.648 -154.7742 -61.1083 179.1367 63.6296 167.721 47.9659 -67.5412 54.9641 -64.791 179.7019 55.3839 177.2305 -63.1746 178.7729 -59.3806 60.2143 -60.6007 61.2458 -179.1593 -36.1224 -157.0989 83.0065 -164.3585 74.6649 -45.2296 75.6388 -45.3378 -165.2323 56.3771 -63.3535 177.89 165.3565 45.6258 -73.1307 -68.5267 171.7426 52.9861 -41.1135 -165.6239 75.1403 -155.2254 80.2642 -38.9715 77.0343 -47.4761 -166.7118 74.4875 -167.5275 -45.3432 -163.5805 -45.5955 76.5888 -34.5478 83.4373 -154.3785 64.4178 177.8455 -44.9682 -57.6989 55.7288 -167.0849 -175.916 -62.4883 74.698 -173.6645 64.3816 -52.4504 -51.9276 -173.8815 69.2866 65.9682 -55.9857 -172.8177 59.9251 -60.6086 177.8221 -53.1286 -173.6623 64.7684 169.4548 48.9211 -72.6482 162.5679 -68.7214 49.6739 -86.0899 42.6209 161.0161 50.6919 179.4027 -62.2021 49.7811 -134.5065 169.1956 -15.0919 -70.928 104.7844 163.0765 42.4758 -74.7608 44.2916 -76.3091 166.4543 -74.1327 165.2667 48.0301 -56.2271 64.7546 -175.1371 62.0608 -176.9575 -56.8491 -177.385 -56.4033 63.7051 80.8143 -48.6637 -165.8868 -158.8534 71.6686 -45.5545 -43.5352 -173.0132 69.7637 20.227 -100.9214 141.3485 144.8882 23.7398 -93.9903 -93.3345 145.5172 27.7871 87.0893 -92.8553 -31.7409 148.3144 -154.6491 25.4063 9.2767 128.9681 -110.9775 130.5739 -109.7347 10.3196 -109.7528 9.9386 129.9929 49.0108 -71.2387 172.6832 170.8585 50.609 -65.4691 -71.7239 168.0266 51.9485 -49.4166 70.9902 -173.2224 134.8209 -104.7723 11.0151 -3.1219 179.1779 172.4111 -5.2891 -54.6732 179.7039 60.3441 66.3944 -59.2285 -178.5883 -176.9169 57.4602 -61.8996 109.1917 -133.3286 -10.5879 -70.8634 46.6163 169.357 -148.0299 35.3585 -22.4421 160.9463 94.9321 -81.6795 56.7195 175.6283 -63.4351 -67.7812 51.1276 172.0642 176.4251 -64.6661 56.2705 175.6862 -7.6592 -6.5118 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 331.2320031999998 AuxInfo=1/0/N:26,25,17,20,18,14,15,13,23,19,10,22,21,16,12,5,7,24,11,6,9,8,1,3,4,2/CRV:9.3,13.3,14.3,18.3,24.1,25.1/rA:57FOO1O1CCCCCCCCCCCC3CCCCC3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s7;s8;s6;s2s8s10;s6;s5;s7;s12s13;s9;s6;s14s16;s9;s9;s3s12;s19;s16;s4s22s23;s21;s22;s5;s7;s10;s10;s11;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s18;s18;s19;s19;s20;s20;s20;s22;s23;s2;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5170083 0.1177841 0.1057805 -9.98943 -9.96794 -9.96512 -9.93323 -9.92982 -9.92634 -9.91924 -9.91561 -9.91191 -9.90900 -9.90899 -9.90839 -9.90586 -9.90163 -9.90110 -9.89833 -9.89429 -9.89389 -9.89357 -9.88881 -9.87086 -1.11536 -0.98912 -0.96436 -0.95786 -0.80895 -0.79391 -0.74614 -0.72695 -0.71532 -0.70434 -0.69490 -0.67985 -0.66647 -0.64152 -0.63041 -0.61707 -0.60526 -0.57992 -0.55965 -0.54951 -0.54158 -0.53173 -0.50782 -0.49191 -0.47964 -0.47002 -0.46060 -0.45329 -0.44596 -0.44411 -0.44078 -0.43605 -0.42267 -0.41655 -0.40564 -0.39788 -0.39300 -0.38660 -0.38500 -0.38339 -0.38255 -0.37468 -0.37122 -0.36886 -0.36371 -0.35744 -0.35588 -0.34932 -0.34501 -0.34010 -0.33442 -0.33220 -0.32679 -0.32587 -0.32101 -0.31697 -0.31232 -0.30980 -0.30374 -0.30117 -0.29856 -0.29596 -0.28984 -0.28445 -0.28112 -0.27450 -0.26373 -0.25546 -0.23016 -0.22382 -0.20796 -0.18540 -0.07488 -0.06343 0.01528 0.02097 0.04145 0.05813 0.06632 0.07173 0.07658 0.08706 0.08936 0.09571 0.09857 0.10081 0.10508 0.10619 0.11081 0.11535 0.11904 0.12071 0.12369 0.12675 0.12932 0.13580 0.13864 0.14185 0.14706 0.14806 0.15226 0.15783 0.16278 0.16390 0.17163 0.17296 0.17837 0.18163 0.18602 0.18819 0.19067 0.19457 0.19900 0.20331 0.20545 0.20775 0.20965 0.21408 0.21823 0.22493 0.22819 0.23223 0.23623 0.24179 0.24381 0.25284 0.25578 0.26192 0.26623 0.26745 0.27654 0.28042 0.28674 0.28825 0.29212 0.30106 0.30375 0.30669 0.31200 0.32398 0.32499 0.33066 0.33637 0.34224 0.34812 0.35650 0.36469 0.36861 0.37291 0.37900 0.38424 0.39036 0.39412 0.39865 0.40510 0.40895 0.41490 0.42272 0.42608 0.43074 0.43474 0.43773 0.44624 0.44913 0.45790 0.46235 0.47430 0.47665 0.48169 0.48822 0.49429 0.50977 0.51006 0.51376 0.52116 0.52833 0.53340 0.55136 0.55516 0.55939 0.56381 0.57682 0.58004 0.59149 0.59517 0.60266 0.61048 0.61634 0.64507 0.65585 0.65732 0.66033 0.67244 0.68945 0.70696 0.71380 0.73777 0.75857 0.78025 0.79184 0.80265 0.81392 0.82527 0.83644 0.83940 0.84947 0.86772 0.88435 0.88571 0.89978 0.91175 0.91990 0.92574 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0.00011 0.00000 -0.00029 0.00001 0.00029 -0.00021 0.00039 0.00014 0.00055 0.00042 -0.00020 0.00008 0.00003 0.00005 0.00009 0.00008 0.00021 0.00003 -0.00115 0.00001 0.00009 0.00106 -0.00077 0.00012 0.00339 -0.00084 -0.00029 0.00588 -0.00123 -0.00149 -0.00041 -0.00076 0.00141 0.00090 0.00202 0.00181 0.00160 -0.00324 -0.00448 0.00136 -0.00883 -0.01191 0.00246 0.01895 0.01163 0.00715 0.00028 -0.00206 -0.00317 0.00321 0.00203 -0.00368 0.00504 0.01625 -0.00176 0.00814 -0.00546 0.00660 -0.00406 0.00642 0.01948 -0.03149 0.00162 -0.00121 0.00268 -0.03224 -0.02443 0.00027 -0.01585 -0.01482 0.02304 -0.01808 0.01899 0.02660 -0.00799 0.03890 -0.05092 -0.00211 0.01975 -0.07941 -0.11313 0.09242 -0.00455 -0.03534 0.04120 -0.05745 -0.03590 -0.06395 0.01767 0.00986 0.00136 0.01501 0.00606 0.00309 -0.00512 -0.00062 0.01757 -0.01422 0.00217 0.00324 -0.04295 0.01414 0.02416 0.01775 -0.03586 -0.00893 0.13541 -0.15456 -0.15882 -0.21621 0.19643 -0.15156 -0.05619 0.00807 -0.03999 -0.12224 -0.15739 0.02363 -0.06681 0.07262 0.01383 -0.13316 -0.13935 -0.01342 -0.04869 -0.18363 -0.12258 0.66403 0.14694 0.35900 0.07154 0.07007 -0.11576 0.08361 0.33328 -0.55938 0.92787 -0.31424 0.61842 0.49125 0.61764 -0.55004 -0.10536 0.96580 -0.91513 0.02123 0.17298 0.13994 -0.28601 -0.11242 0.05855 -0.26559 -0.17480 -0.06246 -0.25109 -0.34412 0.27304 -0.01789 0.20426 0.04481 0.48261 -0.59758 -0.04728 0.02544 -0.13483 -0.06022 0.04326 0.37277 -0.28241 -0.01076 0.40886 -0.50528 -0.02256 -0.43436 0.28263 0.34957 0.08364 -0.32146 -0.12447 -0.08852 -0.01733 -0.24398 -0.00629 -0.07573 -0.00258 0.14448 -0.21987 0.12333 0.00808 -0.14122 0.41615 0.21518 0.31467 -0.37112 -0.00818 0.21208 -0.27305 -0.50208 -0.25138 -0.03172 0.51411 -0.30527 0.13412 -0.60081 0.69948 0.03955 -0.06536 -0.23686 -0.14134 -0.29800 -0.32918 0.34918 -0.37245 -0.42162 0.93010 0.29256 0.23901 0.10550 0.07629 -0.64935 0.32836 0.17962 0.36121 -0.06791 0.21268 -0.14585 0.32170 0.01429 -0.22041 -0.29860 0.25244 0.06235 0.22923 0.09227 0.25997 0.66878 -0.29629 0.64232 -0.07869 0.32360 0.61956 0.21293 -0.50007 0.40331 0.39621 0.02334 -0.64934 -0.23937 -0.06494 -0.15645 0.16885 0.65367 -0.04306 -0.07523 0.20671 -0.53113 -0.78465 0.46581 -1.53153 1.09755 1.21106 -0.64699 -0.45354 0.12543 -0.46841 0.17373 0.22644 -0.23211 -0.03004 0.26942 0.07132 -0.14776 0.15276 0.39446 -0.28812 0.11030 0.09898 -0.05952 0.04628 0.22771 -0.24624 0.08007 0.12537 0.16761 -0.27773 -0.23618 -0.07634 -0.04794 -0.08219 -0.16685 0.07287 0.08228 0.00419 -0.01708 -0.02106 -0.03417 0.01245 0.00556 0.00791 -0.00869 -0.03289 -0.00225 0.02299 -0.05759 0.02565 0.04611 -0.05392 0.09057 0.06327 -0.00258 -0.04755 -0.03469 0.03702 -0.00713 0.00139 0.03493 -0.01298 -0.00340 -0.00561 0.01571 -0.00386 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 -3.8351 0.3373 0.9842 3.9737 -206.8662 -151.0816 -154.4995 3.2762 18.4640 3.6341 -36.0504 19.7342 16.3162 3.2762 18.4640 3.6341 -77.6437 27.6431 -2.1538 -1.3077 -44.8739 -8.2492 -13.3376 -1.5486 -11.5302 0.2608 -13324.0409 -2218.3151 -811.4555 115.8534 597.0387 126.4644 2.8087 -37.8729 -7.7960 -1991.7340 -1898.0390 -499.4172 26.8950 -18.1824 18.1500 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:26,25,17,20,18,14,15,13,23,19,10,22,21,16,12,5,7,24,11,6,9,8,1,3,4,2/CRV:9.3,13.3,14.3,18.3,24.1,25.1/rA:57FOO1O1CCCCCCCCCCCC3CCCCC3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s7;s8;s6;s2s8s10;s6;s5;s7;s12s13;s9;s6;s14s16;s9;s9;s3s12;s19;s16;s4s22s23;s21;s22;s5;s7;s10;s10;s11;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s18;s18;s19;s19;s20;s20;s20;s22;s23;s2;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4887179 0.1146716 0.1042665 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= 303 305 305 306 306 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 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= 20791 LenP2D= 64739. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 6.98D-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= 305 305 305 306 306 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1180.32712735179 -1180.53472972137 -0.207602369576 -1180.76175180228 -0.227022080905 -1177.81368309189 2.948068710382 -1180.50050304377 -2.686819951877 -1180.86999972625 -0.369496682481 -1180.89941685583 -0.029417129583 -1180.90314933765 -0.003732481811 -1180.90353394469 -0.000384607047 -1180.90353996984 -0.000006025152 -1180.90369336865 -0.000153398805 -1180.90370510143 -0.000011732780 -1180.90370114264 0.000003958792 -1180.90370639757 -0.000005254935 -1180.90370650971 -0.000000112133 -1180.90370651538 -0.000000005679 -1180.90370651564 -0.000000000252 -1180.90370651573 -0.000000000096 -1180.90370651578 -0.000000000051 -1180.90370652 19 1.176275338087e+03 -8.041752137002e+03 3.041196337566e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333580 IEndB= 333580 NGot= 402653184 MDV= 402440251 LenX= 402440251 LenY= 402336126 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. -1.50882743e+00 1.32718557e-01 3.87210134e-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 0.010751091 0.013764500 -0.065497400 -0.001740520 -0.019396820 0.028124596 -0.051400141 0.028525058 0.047824328 0.074032795 0.008033546 -0.031831631 -0.002759347 -0.002067715 -0.000239190 0.003648528 -0.003030722 -0.012338462 -0.004106018 0.001251755 0.002216245 -0.007635709 -0.008505910 0.047735496 0.000411886 -0.006805487 -0.000930335 -0.002891019 -0.003364415 -0.010733404 0.004125244 -0.006140037 -0.009714436 -0.002039991 0.008819023 -0.005286213 0.004337035 0.006284499 -0.000136064 -0.003868377 0.005908523 -0.000808318 -0.008839727 0.006297596 0.002157187 -0.018630575 0.001623112 0.002598572 -0.003398715 0.006124938 0.005398298 0.004829227 0.013074440 0.002469498 -0.004501853 -0.005203577 0.000196393 0.002442881 -0.008497745 0.012510018 0.041953758 -0.024375248 -0.044132304 0.000320834 -0.004746984 0.002615820 0.022683033 -0.002193627 -0.008698559 -0.065709919 -0.005520298 0.031528621 -0.004474203 -0.017549650 0.003097041 0.009139680 -0.002121684 0.001467529 -0.000678659 -0.003830312 0.006362920 -0.000503076 0.003280861 -0.007716761 -0.000072607 0.003179081 -0.000328076 0.007594975 -0.000154157 0.000980908 -0.003927429 0.013279704 -0.000259916 0.002493957 -0.002544370 0.004194695 0.000832118 0.001886904 -0.000650857 0.000868312 -0.000428314 0.003188494 -0.000177208 -0.001472469 0.001168956 0.000050656 -0.003981783 0.000638821 0.000778926 -0.002190134 -0.002247201 -0.000565313 0.000521293 -0.001982508 -0.001118655 0.002513432 0.002320573 -0.001576203 -0.005117470 0.000068963 -0.000785084 0.004544671 0.004643167 -0.002706520 -0.001007599 -0.000343655 0.000890160 -0.003793280 0.001095881 0.000237696 0.003426400 -0.000002153 0.000829253 0.002299725 0.001112698 -0.001864400 0.004364700 0.004270700 0.000860737 0.001589210 -0.001486544 0.004958105 0.003834824 0.001455088 -0.001165780 0.000673221 -0.005466330 -0.000522150 0.005486770 0.000178389 0.002413203 -0.004920597 -0.002743423 0.000314233 0.001927948 -0.006449928 0.001575852 -0.000000896 -0.002281354 -0.002202333 0.001070661 0.002085898 -0.002504607 0.000807856 -0.005606359 0.002147223 0.000305146 0.000756351 -0.003155255 -0.005738099 0.003449236 0.074032795 0.014083596 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1180.93467684159 -1180.93473492756 -0.000058085971 -1180.93473500087 -0.000000073312 -1180.93473678687 -0.000001785999 -1180.93495124613 -0.000214459256 -1180.93495777277 -0.000006526644 -1180.93495217466 0.000005598114 -1180.93495981740 -0.000007642746 -1180.93496002853 -0.000000211124 -1180.93496003939 -0.000000010864 -1180.93496004009 -0.000000000702 -1180.93496004000 0.000000000091 -1180.93496004017 -0.000000000173 -1180.93496004 13 1.174967975330e+03 -7.970020977462e+03 3.006290485265e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333580 IEndB= 333580 NGot= 402653184 MDV= 402440251 LenX= 402440251 LenY= 402336126 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. (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 -24.247333 -18.774882 -18.763865 -18.737679 -9.997661 -9.994241 -9.970953 -9.969691 -9.937956 -9.937660 -9.932985 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15.958901 15.957181 15.954639 15.955843 15.955986 15.955390 15.955903 15.955910 15.954323 15.956782 15.956570 15.955261 15.957318 15.957455 15.952444 15.955948 15.955385 15.956754 3.630449 2.630642 2.516306 2.617140 1.394117 1.394781 1.424147 1.541253 1.445551 1.507445 1.471331 1.478221 1.465039 1.531111 1.415452 1.394164 1.489980 1.442325 1.445532 1.478533 1.463838 1.495560 1.376336 1.572539 1.358339 1.380302 1.250594 1.129952 1.206785 1.307830 1.304561 1.486929 1.253028 1.191783 1.354671 1.159515 1.181916 1.375246 1.310619 1.338112 1.303772 1.245029 1.268691 1.152861 1.531098 1.315666 1.445927 1.567740 1.428306 1.486931 1.300011 1.478905 1.486559 1.676420 1.586710 1.393176 1.623193 1.785184 1.807981 1.666379 1.975096 1.365425 1.611407 1.359209 1.405599 1.766802 1.619039 1.748819 2.212931 1.483637 2.300658 2.316116 1.826975 2.037019 2.349484 1.639328 1.488247 1.164185 1.155056 1.216086 1.128326 1.251485 1.200191 1.227057 1.256363 1.381215 1.212690 1.245282 1.284128 1.384852 1.186130 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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 1.01727 0.91859 1.40471 1.41160 1.13501 0.48378 0.48291 0.32757 1.13226 0.85949 0.93944 0.90488 1.26910 1.20547 0.99605 0.44228 0.44672 0.20639 1.13245 0.85919 0.97475 0.84165 1.09792 1.29950 1.00735 0.27951 0.39337 0.28156 1.13244 0.85922 0.97353 0.83850 1.08107 1.34384 0.98127 0.22204 0.43456 0.32280 1.17432 0.81387 0.71527 0.62140 0.86866 0.85061 0.90242 0.02673 0.02985 0.12307 1.17436 0.81385 0.72078 0.51613 0.84532 0.87666 0.85392 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0.81408 0.71628 0.68842 0.86238 0.89019 0.92116 0.08168 0.17483 0.23646 1.17419 0.81417 0.71942 0.74196 0.92925 0.94823 0.85329 0.26888 0.26482 0.15091 1.17459 0.81372 0.79422 0.34295 0.82526 0.91642 0.73765 0.09928 0.05200 0.10276 1.17426 0.81398 0.72090 0.58690 0.87187 0.87140 0.90187 0.04444 0.05643 0.15088 1.17433 0.81386 0.74427 0.63372 0.92890 0.92209 0.79618 0.15755 0.22523 0.24578 1.17456 0.81377 0.79266 0.33868 0.85168 0.93834 0.70823 0.06720 0.02291 0.13769 1.17416 0.81419 0.72650 0.71404 0.93912 0.88610 0.93092 0.22458 0.15775 0.24213 1.17420 0.81430 0.72414 0.70250 0.92474 0.88637 0.91551 0.21490 0.18862 0.21651 0.51079 0.22692 0.51455 0.25014 0.51160 0.25291 0.51279 0.26635 0.51167 0.22247 0.51137 0.23799 0.51783 0.25835 0.51820 0.24763 0.51539 0.25689 0.51134 0.24681 0.50830 0.22906 0.51738 0.26308 0.51240 0.22121 0.51415 0.23596 0.52627 0.29096 0.50941 0.26482 0.51162 0.24665 0.51164 0.24739 0.51299 0.24062 0.51924 0.26952 0.50627 0.21400 0.51498 0.25055 0.50858 0.25425 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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 1.02033 0.93073 1.40396 1.40603 1.09827 0.50346 0.50008 0.37914 1.13233 0.85945 0.94241 0.91839 1.17765 1.25041 1.01602 0.38077 0.49087 0.27145 1.13254 0.85913 0.97617 0.87096 1.09559 1.24244 1.02728 0.31919 0.41603 0.27535 1.13255 0.85914 0.97648 0.86617 1.04760 1.33338 0.98063 0.25239 0.45187 0.33450 1.17433 0.81388 0.71638 0.61199 0.86219 0.84868 0.90815 0.01204 0.02576 0.11443 1.17441 0.81384 0.71991 0.53447 0.83424 0.87098 0.84715 -0.00868 -0.02503 -0.12025 1.17428 0.81387 0.71557 0.64533 0.87192 0.85546 0.90613 0.06363 0.03808 0.17959 1.17470 0.81348 0.74907 0.62959 0.90868 0.91400 0.59200 -0.05415 -0.00652 -0.00665 1.17434 0.81367 0.71136 0.67506 0.84509 0.87158 0.86435 -0.00528 -0.06429 -0.04801 1.17426 0.81405 0.71741 0.68623 0.85681 0.90113 0.91541 0.09906 0.18885 0.26847 1.17444 0.81384 0.73209 0.67042 0.91687 0.88229 0.74183 0.09400 0.14090 0.08680 1.17434 0.81392 0.72131 0.63159 0.85941 0.86502 0.89736 0.03596 0.03584 0.19254 1.17428 0.81417 0.71946 0.65576 0.84595 0.89787 0.91667 0.08956 0.17620 0.25591 1.17427 0.81414 0.72028 0.65625 0.85844 0.88081 0.92472 0.05817 0.15072 0.20995 1.17429 0.81418 0.71948 0.64980 0.89226 0.83573 0.92675 0.15121 0.10137 0.21754 1.17452 0.81375 0.76120 0.38810 0.90805 0.89205 0.72764 -0.12562 -0.24159 0.09845 1.17421 0.81421 0.71724 0.76299 0.92459 0.92720 0.86829 0.24841 0.27262 0.15693 1.17423 0.81412 0.71818 0.70421 0.88245 0.88853 0.91561 0.15692 0.16058 0.23849 1.17426 0.81409 0.71657 0.69154 0.85858 0.88314 0.92749 0.07817 0.15644 0.23968 1.17423 0.81420 0.72043 0.74431 0.92991 0.94512 0.83661 0.24366 0.25777 0.14645 1.17469 0.81376 0.79347 0.38221 0.80373 0.85475 0.77316 0.10039 0.08149 0.05608 1.17429 0.81399 0.72089 0.59571 0.86531 0.86486 0.90384 0.05473 0.05637 0.14317 1.17437 0.81390 0.74503 0.63693 0.90706 0.91784 0.80237 0.15797 0.20870 0.24070 1.17464 0.81381 0.79161 0.36768 0.82963 0.92315 0.70600 0.06260 0.01585 0.14270 1.17420 0.81423 0.72639 0.72372 0.93378 0.88923 0.91367 0.22927 0.17495 0.22112 1.17424 0.81432 0.72373 0.70866 0.92594 0.87348 0.91025 0.22010 0.17785 0.20897 0.51479 0.23033 0.51555 0.24410 0.51021 0.25672 0.51209 0.24698 0.51859 0.21432 0.51570 0.24350 0.51636 0.26505 0.51613 0.25227 0.51589 0.26161 0.51184 0.24931 0.51080 0.22635 0.51555 0.26771 0.50904 0.20853 0.50994 0.26251 0.51457 0.27842 0.50964 0.26960 0.51337 0.24390 0.51101 0.24968 0.51443 0.24668 0.51438 0.27613 0.50554 0.21383 0.51141 0.26092 0.51086 0.25793 0.51083 0.23814 0.48716 0.15173 0.50226 0.25231 0.50715 0.24428 0.50558 0.23754 0.50967 0.27517 0.50750 0.24278 0.51119 0.27907 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 -0.234303 -0.439732 -0.214702 -0.234707 -0.087814 0.358962 -0.263846 0.285807 0.162125 -0.621675 -0.253496 -0.227282 -0.545831 -0.447752 -0.482615 0.603448 -0.866695 -0.653308 -0.539963 -0.812691 0.166263 -0.193145 -0.604869 0.172320 -0.800557 -0.737530 0.254885 0.240358 0.233066 0.240925 0.267097 0.240799 0.218596 0.231597 0.222502 0.238849 0.262847 0.216735 0.282426 0.227551 0.207008 0.220763 0.242728 0.239308 0.238890 0.209494 0.280626 0.227668 0.231208 0.251036 0.361112 0.245431 0.248570 0.256885 0.215165 0.249723 0.209742 0.00000 -1.71911685e+00 2.77937673e-01 4.03329189e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.3696 0.7064 1.0252 4.5435 -206.9320 -149.6807 -155.8997 1.1007 22.5505 4.6659 -36.0945 21.1568 14.9377 1.1007 22.5505 4.6659 -107.2242 31.9685 -5.5457 -1.8857 -24.8316 -4.4257 -23.5528 3.3601 -14.9214 -4.5088 -13524.7882 -2216.1890 -946.5852 -38.9232 782.9666 96.8979 -12.0370 -7.3643 -19.6622 -2028.9501 -1981.4830 -528.2630 46.0622 -12.7533 10.6940 0 -1180.93496 6.619E-9 3.981E-5 -26.8354049,15.7295658,11.1058391,0.8183581,16.7657629,3.4689887 C01 [X(C22H31F1O3)] -1.7191169 0.2779377 0.4033292 @ -0.000014104 -0.000028227 0.000088749 0.000005413 -0.000010597 0.000083565 0.000000928 -0.000021373 -0.000004296 0.000127500 0.000002849 -0.000125552 0.000089028 0.000039793 0.000022085 -0.000076730 -0.000038967 -0.000067144 -0.000036033 -0.000034554 0.000022385 0.000004698 0.000004499 -0.000059910 0.000004966 -0.000011308 0.000014620 -0.000026703 0.000047135 0.000032993 0.000015894 0.000064340 -0.000087024 0.000109853 -0.000075253 0.000053400 -0.000026959 -0.000019116 -0.000082692 -0.000050697 0.000010905 -0.000039677 -0.000052268 0.000045029 0.000044901 -0.000008930 0.000036269 -0.000001610 0.000036502 0.000073001 0.000038348 0.000052827 -0.000047884 0.000000983 -0.000067497 0.000024593 -0.000000657 -0.000012637 0.000017859 -0.000030453 -0.000018865 -0.000008307 0.000008043 0.000100591 0.000015434 -0.000065984 0.000010020 -0.000018907 -0.000079714 -0.000152790 0.000018873 0.000225068 -0.000001039 0.000016635 0.000005006 -0.000037557 0.000029239 0.000033114 -0.000013341 -0.000027830 -0.000004093 -0.000027492 0.000008681 -0.000010188 0.000006344 -0.000014733 0.000000077 0.000013822 -0.000023540 -0.000003822 -0.000000448 -0.000012901 0.000013410 -0.000035325 0.000006895 0.000000073 -0.000022106 0.000013683 0.000011696 0.000022459 -0.000024895 0.000012900 0.000002508 0.000005403 -0.000011164 -0.000004501 -0.000001699 -0.000005172 0.000005023 -0.000003022 -0.000020134 0.000015517 -0.000019485 -0.000026606 -0.000012747 -0.000014981 -0.000004742 0.000011234 -0.000024952 0.000006758 0.000019584 -0.000003690 0.000005247 -0.000018034 0.000012216 -0.000006659 -0.000003949 0.000012038 -0.000004796 0.000001275 -0.000001790 -0.000012397 0.000001105 0.000002839 0.000001830 0.000012134 -0.000005545 0.000000008 0.000012992 -0.000001008 0.000010984 0.000023744 0.000008499 0.000010573 -0.000021181 0.000015271 0.000000808 -0.000007808 0.000005043 -0.000008983 0.000005632 -0.000000802 -0.000020185 -0.000002837 -0.000024038 0.000011342 0.000021109 -0.000019911 0.000011419 -0.000004616 -0.000011861 0.000025625 0.000003265 -0.000006408 -0.000009903 0.000011004 0.000014021 -0.000007241 0.000010225 0.000006545 0.000004790 331.2320031999998 AuxInfo=1/0/N:26,25,17,20,18,14,15,13,23,19,10,22,21,16,12,5,7,24,11,6,9,8,1,3,4,2/CRV:9.3,13.3,14.3,18.3,24.1,25.1/rA:57FOO1O1CCCCCCCCCCCC3CCCCC3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s7;s8;s6;s2s8s10;s6;s5;s7;s12s13;s9;s6;s14s16;s9;s9;s3s12;s19;s16;s4s22s23;s21;s22;s5;s7;s10;s10;s11;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s18;s18;s19;s19;s20;s20;s20;s22;s23;s2;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000228601 EM64L-G09RevD.01 6-Jan-2018 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:26,25,17,20,18,14,15,13,23,19,10,22,21,16,12,5,7,24,11,6,9,8,1,3,4,2/CRV:9.3,13.3,14.3,18.3,24.1,25.1/rA:57FOO1O1CCCCCCCCCCCC3CCCCC3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s7;s8;s6;s2s8s10;s6;s5;s7;s12s13;s9;s6;s14s16;s9;s9;s3s12;s19;s16;s4s22s23;s21;s22;s5;s7;s10;s10;s11;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s18;s18;s19;s19;s20;s20;s20;s22;s23;s2;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22134.inp" -scrdir="/scratch/" chk=000228601-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000228601 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| 0.000250 0.000056 0.016719 0.003823 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.743813e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2607.8275011880 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:26,25,17,20,18,14,15,13,23,19,10,22,21,16,12,5,7,24,11,6,9,8,1,3,4,2/CRV:9.3,13.3,14.3,18.3,24.1,25.1/rA:57FOO1O1CCCCCCCCCCCC3CCCCC3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s7;s8;s6;s2s8s10;s6;s5;s7;s12s13;s9;s6;s14s16;s9;s9;s3s12;s19;s16;s4s22s23;s21;s22;s5;s7;s10;s10;s11;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s18;s18;s19;s19;s20;s20;s20;s22;s23;s2;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4887179 0.1146716 0.1042665 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= 20791 LenP2D= 64739. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 6.98D-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= 303 303 303 304 306 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1180.36962400930 -1180.56433245065 -0.194708441350 -1180.70990450928 -0.145572058625 -1177.90319653265 2.806707976630 -1180.52739469228 -2.624198159632 -1180.83095821105 -0.303563518768 -1180.83035740479 0.000600806256 -1180.91520271048 -0.084845305686 -1180.93395475663 -0.018752046155 -1180.93477122502 -0.000816468392 -1180.93482769465 -0.000056469623 -1180.93483117948 -0.000003484834 -1180.93499789933 -0.000166719849 -1180.93500889614 -0.000010996808 -1180.93500542999 0.000003466149 -1180.93500949336 -0.000004063372 -1180.93500959135 -0.000000097993 -1180.93500959760 -0.000000006250 -1180.93500959789 -0.000000000290 -1180.93500959793 -0.000000000034 -1180.93500959798 -0.000000000058 -1180.93500960 21 1.174967702464e+03 -7.970020631262e+03 3.006290418012e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 334120 IEndB= 334120 NGot= 402653184 MDV= 402439711 LenX= 402439711 LenY= 402335586 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= 402652288 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= 760000000 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= 4.13D+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= 1.89D+02 3.76D+00. 171 vectors produced by pass 2 Test12= 2.20D-14 1.00D-09 XBig12= 2.90D-01 3.61D-02. 171 vectors produced by pass 3 Test12= 2.20D-14 1.00D-09 XBig12= 1.24D-04 1.28D-03. 89 vectors produced by pass 4 Test12= 2.20D-14 1.00D-09 XBig12= 1.22D-08 1.16D-05. 4 vectors produced by pass 5 Test12= 2.20D-14 1.00D-09 XBig12= 1.29D-12 8.28D-08. 1 vectors produced by pass 6 Test12= 2.20D-14 1.00D-09 XBig12= 2.42D-15 2.61D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 778 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 237.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 307.149 -5.323 219.875 -14.100 3.200 186.823 482.445 -17.108 359.247 -66.149 7.169 378.238 (Enter /mnt/data/applications/G09/g09/l716.exe) PT17175.100S Sat Jan 6 15:51:38 2018 -24.24733 -18.77488 -18.76387 -18.73768 -9.99766 -9.99424 -9.97096 -9.96969 -9.93796 -9.93766 -9.93299 -9.92455 -9.92215 -9.91457 -9.91359 -9.91250 -9.90904 -9.90839 -9.90629 -9.90445 -9.90361 -9.90299 -9.90085 -9.89633 -9.89376 -9.87586 -1.06296 -0.95877 -0.94530 -0.92979 -0.80565 -0.78932 -0.74339 -0.72803 -0.71129 -0.70227 -0.69321 -0.67411 -0.66458 -0.64050 -0.62954 -0.61594 -0.60563 -0.57894 -0.55867 -0.54846 -0.53992 -0.52852 -0.50259 -0.48965 -0.47510 -0.46279 -0.45537 -0.44894 -0.43912 -0.43850 -0.42938 -0.42331 -0.41816 -0.41529 -0.40641 -0.39739 -0.38879 -0.38485 -0.38302 -0.38028 -0.37717 -0.37023 -0.36654 -0.36403 -0.35936 -0.34985 -0.34916 -0.34775 -0.34036 -0.33873 -0.33139 -0.32941 -0.32458 -0.32283 -0.31683 -0.31573 -0.31006 -0.30813 -0.30421 -0.30020 -0.29897 -0.29619 -0.28850 -0.28318 -0.28103 -0.27517 -0.27129 -0.26208 -0.23093 -0.22749 -0.20823 -0.18463 -0.08366 -0.07612 -0.00549 0.01840 0.03264 0.05680 0.06199 0.07009 0.07374 0.07747 0.08630 0.09319 0.09448 0.09950 0.10251 0.10411 0.10651 0.11217 0.11511 0.11848 0.12588 0.12617 0.12705 0.12960 0.13476 0.13885 0.14054 0.14552 0.14635 0.15029 0.15666 0.16298 0.16562 0.16884 0.17367 0.17761 0.18066 0.18117 0.18548 0.18736 0.18886 0.19285 0.19634 0.20118 0.20291 0.20642 0.20970 0.21367 0.22015 0.22265 0.22856 0.23088 0.23772 0.24443 0.24840 0.25219 0.25455 0.25775 0.26430 0.26848 0.27670 0.28279 0.28719 0.29169 0.29940 0.30338 0.30492 0.31202 0.32056 0.32560 0.32723 0.33178 0.34051 0.34688 0.35650 0.35924 0.36108 0.36742 0.37279 0.37937 0.38541 0.38959 0.39499 0.39921 0.39997 0.40915 0.41943 0.42143 0.43176 0.43611 0.43913 0.44176 0.44842 0.46038 0.46108 0.46408 0.47330 0.48106 0.48379 0.49548 0.49791 0.49983 0.51356 0.52382 0.53099 0.53479 0.54307 0.54804 0.55242 0.55602 0.56354 0.57460 0.59238 0.60272 0.60863 0.61123 0.63773 0.65196 0.65488 0.66442 0.67190 0.69671 0.70178 0.71913 0.74020 0.75339 0.77848 0.78644 0.79004 0.80053 0.82209 0.83125 0.83385 0.84816 0.85092 0.86729 0.88428 0.88573 0.89477 0.91088 0.92450 0.92881 0.94037 0.94811 0.96061 0.96596 0.97406 0.98457 1.00145 1.01342 1.02540 1.02783 1.04080 1.04602 1.05366 1.06824 1.07052 1.07886 1.08933 1.09297 1.10107 1.10329 1.11291 1.11496 1.12146 1.12933 1.13698 1.15687 1.16523 1.16976 1.18536 1.18936 1.20171 1.20609 1.21256 1.23564 1.24842 1.25228 1.27034 1.27513 1.28971 1.29504 1.30490 1.33167 1.34544 1.36314 1.38730 1.42863 1.44547 1.47202 1.50914 1.54924 1.56261 1.62445 1.70413 1.70901 1.80680 2.08154 22.37415 22.44996 22.50970 22.54691 22.58483 22.58876 22.59431 22.60303 22.61178 22.61567 22.63849 22.65411 22.65750 22.66984 22.68346 22.68708 22.70922 22.72020 22.72722 22.74059 22.76154 22.79833 41.53104 41.54905 41.57078 53.07017 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 -0.234298 -0.439707 -0.214700 -0.234698 -0.087666 0.358894 -0.263886 0.285859 0.161951 -0.621706 -0.253515 -0.227370 -0.545856 -0.447780 -0.482600 0.603370 -0.866601 -0.653301 -0.539923 -0.812649 0.166240 -0.193086 -0.604877 0.172280 -0.800531 -0.737542 0.254841 0.240369 0.233100 0.240940 0.267102 0.240830 0.218601 0.231603 0.222509 0.238862 0.262843 0.216734 0.282403 0.227538 0.206996 0.220769 0.242730 0.239316 0.238899 0.209502 0.280634 0.227680 0.231211 0.251039 0.361114 0.245432 0.248573 0.256887 0.215169 0.249726 0.209745 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 -0.234298 -0.078593 -0.214700 -0.234698 0.167175 0.358894 -0.023517 0.285859 0.161951 -0.147666 0.013587 0.013460 -0.095651 0.013591 -0.003023 0.603370 -0.149663 -0.189802 -0.061708 -0.094834 0.166240 0.038125 -0.353838 0.172280 -0.049638 -0.062902 0.00000 -1.72032597e+00 2.74695390e-01 4.00380845e-01 3.07148578e+02 -5.32324718e+00 2.19874605e+02 -1.41003469e+01 3.20008054e+00 1.86822586e+02 -9.5169 -0.0010 -0.0005 0.0004 7.4590 10.5651 33.8329 46.2857 55.8136 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 33.7803 46.2674 55.8035 72.0715 84.7841 103.3200 118.8012 123.8963 136.8219 149.1560 163.6704 172.9144 185.8929 196.8787 206.0646 211.5707 223.8973 240.0392 249.3062 259.3154 266.9502 273.3150 295.3434 297.8950 302.1777 312.1963 325.9000 338.4949 360.6890 364.2089 382.1017 386.6281 393.8710 432.2406 461.4348 462.6680 504.7681 518.0266 541.6405 551.3275 570.2368 580.3607 585.8643 619.1077 634.8289 644.3375 673.5570 691.4949 700.3981 743.7430 755.9455 793.3911 819.5764 835.8394 850.1967 853.3871 863.8902 892.7111 906.9066 917.7078 920.6083 930.5644 934.4847 939.3511 956.1219 962.2226 972.5613 986.2024 1006.8274 1015.1259 1016.4799 1025.5848 1042.4282 1046.5916 1068.3868 1070.2041 1071.5005 1097.7966 1100.3795 1115.2549 1120.3580 1131.0115 1145.9187 1154.6417 1161.0259 1166.0518 1182.0009 1184.6535 1203.3264 1207.4460 1214.6417 1217.3651 1224.7916 1230.2076 1238.8801 1251.2755 1257.8445 1271.7022 1275.9522 1287.4244 1291.1813 1300.3979 1316.2504 1324.6110 1326.6645 1332.4103 1342.6144 1345.7769 1346.8746 1355.4338 1362.2499 1368.9265 1370.7083 1376.1996 1385.9476 1387.7155 1403.2003 1442.8433 1449.2912 1454.6428 1458.5667 1465.7317 1466.9697 1470.9619 1471.4347 1473.4970 1479.6816 1480.1659 1493.0679 1499.6136 1504.3282 1580.9361 1622.6906 1636.0767 2940.3084 2953.7213 2958.3101 2971.7759 2976.7297 2980.3017 2981.2295 2986.0225 2986.4497 2991.4931 2992.4843 2994.5749 2996.7959 3015.5652 3041.1120 3041.4251 3053.1154 3053.4414 3055.2222 3059.2580 3059.6342 3060.0325 3078.3029 3079.5960 3080.7660 3084.3077 3101.2976 3115.9733 3118.0084 3120.2535 3584.0496 6.8048 4.0424 4.8802 3.9375 4.6571 2.8113 2.7011 1.2650 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