Gaussian 09 GINC-KIMIK2029 CBGUSER 000241765 EM64L-G09RevD.01 19-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 328.2329999999998 0 1 AuxInfo=1/0/N:26,21,16,20,18,15,22,13,19,14,23,10,25,17,24,7,6,12,8,11,5,9,4,3,1,2/CRV:11.3,13.3,14.3,15.3,23.1,24.1/rA:58OOO1O1CCCCCCCCCCCCC3CCCCCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s1s5;s5;s8;s2s8s10;s6;s9s13;s7;s5;s11;s15s17;s11;s9;s11;s19;s17;s3s22s23;s2s4;s25;s6;s7;s8;s10;s10;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s1;s22;s22;s23;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25309.inp" -scrdir="/scratch/" chk=000241765.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 000241765 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 16 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 1 15.9949146 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 1.0078250 0 0 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 R61 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 13 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 25 26 26 26 9 52 12 25 24 25 6 9 10 16 7 13 27 8 15 28 11 12 29 14 20 12 30 31 17 19 21 32 14 33 34 35 36 18 37 38 39 40 41 18 23 42 43 22 44 45 46 47 48 49 50 51 24 53 54 24 55 26 56 57 58 1.4395 0.974 1.4826 1.375 1.2134 1.2092 1.5607 1.5757 1.532 1.5355 1.5328 1.5389 1.1199 1.5552 1.5364 1.1203 1.5672 1.5447 1.1219 1.5534 1.5259 1.5365 1.1079 1.1085 1.5317 1.5521 1.539 1.1115 1.5419 1.101 1.1035 1.1073 1.1007 1.5304 1.1069 1.1075 1.0948 1.0989 1.0955 1.5047 1.3429 1.1124 1.1104 1.5258 1.1102 1.1075 1.0988 1.095 1.0947 1.0964 1.0964 1.0967 1.5147 1.1088 1.1093 1.4758 1.0917 1.4886 1.1017 1.1017 1.1018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A122 9 12 6 6 6 9 9 10 5 5 5 7 7 13 6 6 6 8 8 15 7 7 7 11 11 12 1 1 1 5 5 14 5 5 5 12 12 30 8 8 8 17 17 19 2 2 2 8 8 10 6 6 6 14 14 33 9 9 9 13 13 35 7 7 7 18 18 37 5 5 5 39 39 40 11 11 18 15 15 15 17 17 42 11 11 11 22 22 44 9 9 9 46 46 47 11 11 11 49 49 50 19 19 19 24 24 53 17 17 24 3 3 22 2 2 4 25 25 25 56 56 57 1 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 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 52 25 9 10 16 10 16 16 7 13 27 13 27 27 8 15 28 15 28 28 11 12 29 12 29 29 5 14 20 14 20 20 12 30 31 30 31 31 17 19 21 19 21 21 8 10 32 10 32 32 14 33 34 33 34 34 13 35 36 35 36 36 18 37 38 37 38 38 39 40 41 40 41 41 18 23 23 17 42 43 42 43 43 22 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 24 53 54 53 54 54 24 55 55 22 23 23 4 26 26 56 57 58 57 58 58 111.3723 118.48 101.0937 106.8543 113.5036 117.1877 108.3778 109.7276 110.6648 104.1199 108.2776 118.0883 107.8641 107.4401 109.7475 111.521 108.9868 109.0025 108.8419 108.6943 110.0672 111.9575 108.0596 112.7283 107.0943 106.6495 111.3736 103.747 108.1133 104.9073 114.9241 113.2372 110.695 111.1392 111.1719 108.9424 109.0265 105.713 109.1963 108.5948 111.6396 110.1702 107.5783 109.6568 102.8757 105.0384 107.5594 116.4652 112.4694 111.3864 104.6515 111.8719 111.3651 111.5742 110.9214 106.5576 107.436 109.0068 111.3884 111.5237 111.582 105.9244 110.6292 110.2098 110.4907 109.6584 110.0091 105.7307 112.2661 111.2471 111.3611 107.6051 107.687 106.3941 117.3808 122.9064 119.6248 112.8189 110.1318 109.3483 108.277 110.9701 104.9999 113.6923 109.3118 109.5557 109.482 109.2781 105.1717 110.2547 111.9422 112.3221 107.461 106.6918 107.9077 111.2569 111.8792 111.4671 107.5111 107.1296 107.3518 111.2173 110.6013 111.1316 109.8756 108.6572 105.1702 123.9466 122.2098 113.8433 121.627 122.605 115.7464 121.868 109.1616 128.969 112.6035 110.7539 110.7817 107.7571 107.8289 106.8802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 52 52 52 25 25 25 12 12 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 13 13 13 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 7 7 7 12 12 12 29 29 29 7 7 7 11 11 11 29 29 29 1 1 1 5 5 5 20 20 20 1 1 1 5 5 5 14 14 14 5 5 5 30 30 30 31 31 31 8 8 19 19 21 21 8 8 8 17 17 17 21 21 21 8 8 8 17 17 17 19 19 19 6 6 6 33 33 33 34 34 34 7 7 7 37 37 37 38 38 38 11 11 11 23 23 23 11 11 18 18 11 11 11 44 44 44 45 45 45 19 19 53 53 54 54 17 17 55 55 2 2 2 4 4 4 1 1 1 2 2 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 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 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 22 22 22 22 22 22 23 23 23 23 25 25 25 25 25 25 9 9 9 12 12 12 25 25 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 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 20 20 20 20 20 20 20 20 20 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 14 14 14 14 14 14 14 14 14 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 24 24 24 24 24 24 24 24 24 24 26 26 26 26 26 26 5 14 20 8 10 32 4 26 7 13 27 7 13 27 7 13 27 1 14 20 1 14 20 1 14 20 12 30 31 12 30 31 12 30 31 39 40 41 39 40 41 39 40 41 8 15 28 8 15 28 8 15 28 14 33 34 14 33 34 14 33 34 11 12 29 11 12 29 11 12 29 18 37 38 18 37 38 18 37 38 17 19 21 17 19 21 17 19 21 2 10 32 2 10 32 2 10 32 13 35 36 13 35 36 13 35 36 46 47 48 46 47 48 46 47 48 2 8 32 2 8 32 2 8 32 18 23 18 23 18 23 22 44 45 22 44 45 22 44 45 49 50 51 49 50 51 49 50 51 9 35 36 9 35 36 9 35 36 17 42 43 17 42 43 17 42 43 15 42 43 15 42 43 24 55 24 55 24 53 54 24 53 54 24 53 54 3 23 3 23 3 23 3 22 3 22 56 57 58 56 57 58 -66.3408 -178.6836 60.8272 160.3511 -77.3204 41.4341 -0.9449 179.4582 170.2824 42.4204 -71.6933 -66.6308 165.5072 51.3935 54.4575 -73.4045 172.4818 -145.1705 -33.5621 91.4618 99.1792 -149.2124 -24.1884 -25.6073 86.0011 -148.9749 58.1972 -63.0084 179.5315 170.6323 49.4267 -68.0334 -65.2609 173.5336 56.0734 -49.1351 71.5193 -169.9755 -160.5782 -39.9238 78.5813 70.3261 -169.0195 -50.5143 61.6765 -177.4302 -57.4275 -178.5335 -57.6402 62.3625 -56.6 64.2934 -175.704 -35.0793 -156.0428 84.828 -158.2219 80.8146 -38.3145 79.629 -41.3345 -160.4637 -174.7375 -48.5251 68.6296 62.8607 -170.9269 -53.7723 -55.5444 70.668 -172.1774 178.2389 56.7975 -59.6888 -60.4337 178.1249 61.6386 58.0639 -63.3774 -179.8638 -54.5611 -174.7171 64.2656 179.6626 59.5066 -61.5107 62.6737 -57.4823 -178.4996 158.283 44.0084 -86.285 -76.9677 168.7577 38.4643 40.2846 -73.99 155.7166 129.8723 8.8805 -107.643 12.9109 -108.0809 135.3956 -113.168 125.8402 9.3166 53.9041 173.473 -64.9425 178.9921 -61.439 60.1455 -60.4609 59.108 -179.3075 -162.7402 -49.6924 81.1106 -40.2447 72.8031 -156.3939 74.6672 -172.285 -41.482 47.4099 -136.0191 166.5929 -16.8361 -73.916 102.6551 164.2033 41.5406 -73.2163 44.6543 -78.0083 167.2348 -73.566 163.7714 49.0145 -175.7712 -55.4972 64.7188 -55.9862 64.2878 -175.4962 63.8316 -175.8944 -55.6783 13.4731 132.8676 -108.8916 134.6335 -105.9719 12.2689 -106.7308 12.6638 130.9046 51.5207 -69.5849 175.5249 173.2871 52.1815 -62.7087 -70.8336 168.0608 53.1705 -46.4583 75.6964 -169.5648 136.8533 -100.9921 13.7468 -0.8961 179.3228 175.6012 -4.18 -55.1789 -177.5601 66.0162 67.3901 -54.991 -171.4147 -177.9121 59.7068 -56.7169 -145.5073 36.143 -22.7077 158.9426 91.8596 -86.4901 172.7057 -8.9624 -7.4968 170.8351 0.1242 -120.6096 120.9698 -179.4355 59.8307 -58.5898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate 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|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 348 348 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 58 58 58 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= 24310 NPrTT= 121920 LenC2= 21539 LenP2D= 67072. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 6.95D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 348 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00014 0.00067 0.00118 0.00235 0.00264 0.00353 0.00432 0.00522 0.00550 0.00601 0.00643 0.00791 0.00899 0.01048 0.01174 0.01539 0.01782 0.01991 0.02098 0.02165 0.02375 0.02751 0.02858 0.03210 0.03307 0.03572 0.03689 0.03947 0.04022 0.04190 0.04276 0.04368 0.04500 0.04651 0.04706 0.04741 0.04847 0.04877 0.04966 0.05042 0.05070 0.05182 0.05256 0.05273 0.05330 0.05411 0.05417 0.05517 0.05542 0.05625 0.05658 0.05688 0.05753 0.05874 0.05989 0.06180 0.06364 0.06516 0.06969 0.07405 0.07444 0.07635 0.07915 0.08015 0.08034 0.08228 0.08316 0.08569 0.08636 0.09172 0.09379 0.09438 0.09513 0.09979 0.11307 0.11559 0.11963 0.12379 0.13969 0.14244 0.14881 0.15166 0.15561 0.15854 0.15887 0.15946 0.15966 0.15998 0.16005 0.16022 0.16035 0.16047 0.16066 0.16162 0.16293 0.16580 0.16924 0.17287 0.18390 0.19147 0.19753 0.20634 0.21375 0.22038 0.22729 0.24280 0.24893 0.24907 0.25620 0.26183 0.26580 0.26906 0.27047 0.27292 0.27941 0.28147 0.28468 0.28603 0.28713 0.28904 0.29029 0.29155 0.29554 0.29965 0.30157 0.30477 0.31050 0.31415 0.31709 0.32048 0.32339 0.32418 0.32548 0.32589 0.32657 0.32727 0.32737 0.32786 0.32887 0.32919 0.32933 0.32964 0.33134 0.33353 0.33467 0.33509 0.33598 0.33642 0.33767 0.33815 0.33908 0.34055 0.34114 0.34177 0.34206 0.34265 0.34284 0.34369 0.34495 0.34735 0.35969 0.39522 0.39666 0.50036 0.52296 0.54259 0.85227 0.99838 RFO step: Lambda=-3.34528317D-08. 1 2 3 0.00123757 0.00000134 0.00000000 0.00000069 0.00000012 0.00000012 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 R61 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 A122 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 2.80197 1.87444 2.85372 2.63979 2.39919 2.36932 2.94304 2.99548 2.91252 2.93444 2.91221 2.93109 2.10497 2.97171 2.91655 2.09628 3.01872 2.94256 2.10395 2.95674 2.91771 2.92807 2.09100 2.09408 2.92019 2.95390 2.95482 2.08625 2.95637 2.08640 2.09169 2.08493 2.08690 2.91824 2.09011 2.09652 2.08650 2.08405 2.08510 2.86641 2.59361 2.10032 2.08829 2.91663 2.09064 2.08451 2.08678 2.08770 2.09203 2.08688 2.08514 2.08815 2.87978 2.08710 2.09699 2.78821 2.07526 2.86007 2.08496 2.08751 2.07765 1.89866 2.04610 1.76160 1.86606 1.97192 2.04125 1.89685 1.92280 1.96997 1.81582 1.86540 2.06761 1.85855 1.87629 1.93664 1.94377 1.88464 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-0.00113 -0.00106 -0.00104 -0.00105 -0.00098 -0.00032 -0.00042 -0.00040 -0.00033 -0.00043 -0.00041 -0.00032 -0.00042 -0.00041 -0.00043 -0.00043 -0.00039 -0.00039 -0.00039 -0.00035 -0.00043 -0.00043 -0.00039 0.00027 0.00033 0.00026 0.00030 0.00035 0.00028 -0.00005 -0.00009 -0.00008 -0.00012 -0.00015 -0.00011 -0.00018 -0.00010 -0.00006 -0.00014 0.00004 0.00008 0.00001 0.00035 0.00035 0.00034 0.00034 0.00035 0.00035 -0.00025 -0.00025 -0.00022 -0.00021 0.00467 0.00427 0.00391 0.00531 0.00491 0.00455 2.80198 1.87445 2.85375 2.63982 2.39916 2.36934 2.94306 2.99547 2.91251 2.93441 2.91215 2.93109 2.10496 2.97168 2.91654 2.09626 3.01873 2.94261 2.10396 2.95673 2.91770 2.92809 2.09100 2.09411 2.92016 2.95390 2.95480 2.08625 2.95634 2.08641 2.09169 2.08494 2.08690 2.91825 2.09012 2.09653 2.08651 2.08406 2.08512 2.86645 2.59359 2.10032 2.08829 2.91663 2.09059 2.08457 2.08679 2.08771 2.09203 2.08690 2.08513 2.08816 2.87980 2.08711 2.09699 2.78827 2.07527 2.86007 2.08501 2.08742 2.07770 1.89865 2.04614 1.76157 1.86608 1.97195 2.04124 1.89685 1.92278 1.96993 1.81587 1.86538 2.06755 1.85857 1.87635 1.93669 1.94383 1.88460 1.91133 1.90936 1.87664 1.94569 1.94975 1.85382 1.99789 1.85462 1.85079 1.97465 1.84933 1.88561 1.79958 1.99269 1.95694 1.95529 1.92144 1.95314 1.87111 1.87984 1.87945 1.88826 1.92723 1.94620 1.91057 1.88911 1.90185 1.87837 1.81955 1.86921 2.01596 1.95201 1.91787 1.82184 1.95957 1.92667 1.95468 1.93562 1.86683 1.87378 1.88620 1.92757 1.95392 1.95294 1.86891 1.93806 1.91818 1.91002 1.91007 1.91623 1.87005 1.95799 1.95259 1.92056 1.88821 1.87783 1.86262 2.05378 2.14587 2.08292 1.96375 1.88568 1.93658 1.89776 1.91791 1.85844 1.99598 1.89855 1.90601 1.89935 1.89665 1.86276 1.90205 1.95838 1.95080 1.88454 1.88525 1.88034 1.92644 1.96511 1.93625 1.87172 1.87491 1.88589 1.94750 1.94019 1.93437 1.90084 1.87900 1.85867 2.17027 2.09587 2.01561 2.13979 2.12767 2.01451 2.15565 1.92610 2.20144 1.92796 1.91779 1.91653 1.87109 1.92194 1.90799 -1.30963 3.01433 0.91406 2.55144 -1.58236 0.44995 -0.05597 3.08594 3.04576 0.78222 -1.20002 -1.09467 2.92498 0.94274 1.02351 -1.24003 3.06092 -2.67813 -0.68870 1.43878 1.58897 -2.70478 -0.57730 -0.60084 1.38859 -2.76711 1.00053 -1.07983 3.11391 2.95792 0.87756 -1.21189 -1.14847 3.05436 0.96491 -1.05635 1.06944 3.13685 -2.99632 -0.87053 1.19688 1.02944 -3.12795 -1.06054 1.01640 -3.13264 -1.07602 -3.13955 -1.00539 1.05123 -1.02505 1.10910 -3.11746 -0.56618 -2.68720 1.51473 -2.76958 1.39258 -0.68867 1.40819 -0.71283 -2.79408 -3.07768 -0.81780 1.19261 1.05257 -2.97073 -0.96033 -1.00009 1.25979 -3.01299 3.10831 0.99239 -1.05667 -1.02616 3.14111 1.09204 1.04689 -1.06904 -3.11810 -0.92309 -3.01364 1.15245 3.12579 1.03524 -1.08186 1.08932 -1.00124 -3.11833 2.80270 0.77879 -1.43208 -1.24824 3.01103 0.80017 0.79044 -1.23347 2.83884 2.43173 0.32111 -1.71795 0.35315 -1.75747 2.48666 -1.79826 2.37431 0.33525 0.98786 3.07409 -1.09454 -3.08208 -0.99585 1.11871 -1.04359 1.04264 -3.12599 -2.95246 -0.89545 1.33258 -0.84273 1.21428 -2.84087 1.17555 -3.05063 -0.82259 0.84040 -2.33917 2.94139 -0.23818 -1.27096 1.83266 2.83898 0.71184 -1.31498 0.76193 -1.36521 2.89116 -1.30098 2.85506 0.82824 -3.11252 -1.02156 1.09448 -1.03749 1.05347 -3.11368 1.03887 3.12983 -1.03732 0.12400 2.19135 -1.99365 2.24825 -1.96758 0.13060 -1.95083 0.11652 2.21470 0.91543 -1.17973 3.07232 3.03611 0.94095 -1.09019 -1.19913 2.98889 0.95775 -0.85405 1.23411 -3.02129 2.32409 -1.87093 0.15685 -0.09915 3.10243 3.00386 -0.07773 -0.96585 -3.09160 1.12803 1.16085 -0.96489 -3.02845 -3.10019 1.05725 -1.00631 -2.59091 0.60284 -0.44259 2.75117 1.56608 -1.52335 3.10324 -0.09012 -0.09586 2.99397 0.87673 -1.18412 2.99982 -2.26454 1.95779 -0.14145 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000007 0.008243 0.001238 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.025909e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 13 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 25 26 26 26 9 52 12 25 24 25 6 9 10 16 7 13 27 8 15 28 11 12 29 14 20 12 30 31 17 19 21 32 14 33 34 35 36 18 37 38 39 40 41 18 23 42 43 22 44 45 46 47 48 49 50 51 24 53 54 24 55 26 56 57 58 1.4827 0.9919 1.5101 1.3969 1.2696 1.2538 1.5574 1.5851 1.5412 1.5528 1.5411 1.5511 1.1139 1.5726 1.5434 1.1093 1.5974 1.5571 1.1134 1.5646 1.544 1.5495 1.1065 1.1081 1.5453 1.5631 1.5636 1.104 1.5644 1.1041 1.1069 1.1033 1.1043 1.5443 1.106 1.1094 1.1041 1.1028 1.1034 1.5168 1.3725 1.1114 1.1051 1.5434 1.1063 1.1031 1.1043 1.1048 1.1071 1.1043 1.1034 1.105 1.5239 1.1044 1.1097 1.4755 1.0982 1.5135 1.1033 1.1047 1.0994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A122 9 12 6 6 6 9 9 10 5 5 5 7 7 13 6 6 6 8 8 15 7 7 7 11 11 12 1 1 1 5 5 14 5 5 5 12 12 30 8 8 8 17 17 19 2 2 2 8 8 10 6 6 6 14 14 33 9 9 9 13 13 35 7 7 7 18 18 37 5 5 5 39 39 40 11 11 18 15 15 15 17 17 42 11 11 11 22 22 44 9 9 9 46 46 47 11 11 11 49 49 50 19 19 19 24 24 53 17 17 24 3 3 22 2 2 4 25 25 25 56 56 57 1 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 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 52 25 9 10 16 10 16 16 7 13 27 13 27 27 8 15 28 15 28 28 11 12 29 12 29 29 5 14 20 14 20 20 12 30 31 30 31 31 17 19 21 19 21 21 8 10 32 10 32 32 14 33 34 33 34 34 13 35 36 35 36 36 18 37 38 37 38 38 39 40 41 40 41 41 18 23 23 17 42 43 42 43 43 22 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 24 53 54 53 54 54 24 55 55 22 23 23 4 26 26 56 57 58 57 58 58 108.7853 117.233 100.9321 106.9174 112.9825 116.9549 108.6812 110.1684 112.871 104.039 106.8793 118.4654 106.4873 107.5035 110.9611 111.3697 107.9822 109.5177 109.3976 107.5217 111.4883 111.6975 106.2147 114.4759 106.262 106.045 113.1414 105.9593 108.0362 103.1092 114.1728 112.1219 112.0238 110.0883 111.9058 107.2123 107.7062 107.6891 108.1977 110.4202 111.5052 109.4629 108.2326 108.9749 107.6213 104.2612 107.0971 115.5024 111.8445 109.8807 104.3827 112.2766 110.3903 111.9943 110.9027 106.9614 107.3595 108.0751 110.4393 111.9527 111.8921 107.0811 111.0391 109.9022 109.4377 109.4415 109.7922 107.1461 112.1861 111.8742 110.0388 108.1859 107.5941 106.7194 117.6756 122.9498 119.3394 112.5069 108.0408 110.9609 108.7378 109.8891 106.4814 114.3648 108.7743 109.212 108.8254 108.6713 106.7203 108.9823 112.2067 111.7698 107.9769 108.0172 107.7348 110.3806 112.5859 110.9394 107.2434 107.4251 108.0539 111.5864 111.1635 110.8292 108.911 107.6602 106.4924 124.3494 120.0826 115.4863 122.5993 121.9062 115.4246 123.5096 110.3506 126.1398 110.4778 109.8659 109.8104 107.1873 110.1457 109.3102 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 52 52 52 25 25 25 12 12 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 13 13 13 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 7 7 7 12 12 12 29 29 29 7 7 7 11 11 11 29 29 29 1 1 1 5 5 5 20 20 20 1 1 1 5 5 5 14 14 14 5 5 5 30 30 30 31 31 31 8 8 19 19 21 21 8 8 8 17 17 17 21 21 21 8 8 8 17 17 17 19 19 19 6 6 6 33 33 33 34 34 34 7 7 7 37 37 37 38 38 38 11 11 11 23 23 23 11 11 18 18 11 11 11 44 44 44 45 45 45 19 19 53 53 54 54 17 17 55 55 2 2 2 4 4 1 1 1 2 2 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 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 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 22 22 22 22 22 22 23 23 23 23 25 25 25 25 25 9 9 9 12 12 12 25 25 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 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 20 20 20 20 20 20 20 20 20 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 14 14 14 14 14 14 14 14 14 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 24 24 24 24 24 24 24 24 24 24 26 26 26 26 26 5 14 20 8 10 32 4 26 7 13 27 7 13 27 7 13 27 1 14 20 1 14 20 1 14 20 12 30 31 12 30 31 12 30 31 39 40 41 39 40 41 39 40 41 8 15 28 8 15 28 8 15 28 14 33 34 14 33 34 14 33 34 11 12 29 11 12 29 11 12 29 18 37 38 18 37 38 18 37 38 17 19 21 17 19 21 17 19 21 2 10 32 2 10 32 2 10 32 13 35 36 13 35 36 13 35 36 46 47 48 46 47 48 46 47 48 2 8 32 2 8 32 2 8 32 18 23 18 23 18 23 22 44 45 22 44 45 22 44 45 49 50 51 49 50 51 49 50 51 9 35 36 9 35 36 9 35 36 17 42 43 17 42 43 17 42 43 15 42 43 15 42 43 24 55 24 55 24 53 54 24 53 54 24 53 54 3 23 3 23 3 23 3 22 3 22 56 57 58 56 57 -75.0651 172.6777 52.344 146.3224 -90.5269 25.9143 -3.2336 176.7487 174.5178 44.8228 -68.7463 -62.7101 167.5948 54.0257 58.6519 -71.0431 175.3878 -153.4413 -39.4534 82.4402 91.0456 -154.9664 -33.0728 -34.423 79.5649 -158.5414 57.3276 -61.8697 178.4097 169.479 50.2817 -69.4389 -65.7987 175.004 55.2834 -60.5277 61.2706 179.7221 -171.6802 -49.8819 68.5695 58.9779 -179.2238 -60.7724 58.2412 -179.4772 -61.644 -179.8757 -57.594 60.2392 -58.7267 63.5549 -178.6119 -32.4536 -153.9782 86.7731 -158.7022 79.7732 -39.4755 80.6681 -40.8566 -160.1052 -176.3676 -46.8842 68.2982 60.2802 -170.2365 -55.0541 -57.3301 72.1533 -172.6643 178.0892 56.8557 -60.5474 -58.8 179.9665 62.5634 59.9785 -61.2551 -178.6581 -52.8513 -172.6297 66.0643 179.1414 59.363 -61.943 62.4538 -57.3246 -178.6306 160.6339 44.6645 -82.0012 -71.465 172.5656 45.8999 45.3473 -70.622 162.7123 139.3153 18.3821 -98.4491 20.2182 -100.715 142.4538 -103.0475 136.0192 19.1881 56.6077 176.1426 -62.7052 -176.5804 -57.0456 64.1066 -59.7841 59.7508 -179.0971 -169.198 -51.3377 76.3156 -48.3217 69.5386 -162.8081 67.3248 -174.8149 -47.1616 48.1372 -134.0368 168.5153 -13.6587 -72.8319 104.9941 162.6739 40.7975 -75.3219 43.6614 -78.2149 165.6656 -74.5298 163.5939 47.4744 -178.2746 -58.4707 62.765 -59.3799 60.424 -178.3402 59.5824 179.3863 -59.378 7.1232 125.5792 -114.2046 128.8343 -112.7097 7.5066 -111.7559 6.7 126.9163 52.4747 -67.5689 176.0531 173.9785 53.9348 -62.4432 -68.6805 171.2758 54.8978 -48.9491 70.6907 -173.1219 133.1436 -107.2165 8.9708 -5.6779 177.7614 172.1135 -4.4471 -55.331 -177.1291 64.6421 66.5174 -55.2807 -173.5096 -177.6304 60.5715 -57.6574 -148.4687 34.5205 -25.3782 157.611 89.7092 -87.3015 177.8173 -5.1492 -5.4794 171.5541 49.965 -68.09 171.6529 -130.0532 111.8917 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.2329999999998 AuxInfo=1/0/N:26,21,16,20,18,15,22,13,19,14,23,10,25,17,24,7,6,12,8,11,5,9,4,3,1,2/CRV:11.3,13.3,14.3,15.3,23.1,24.1/rA:58OOO1O1CCCCCCCCCCCCC3CCCCCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s1s5;s5;s8;s2s8s10;s6;s9s13;s7;s5;s11;s15s17;s11;s9;s11;s19;s17;s3s22s23;s2s4;s25;s6;s7;s8;s10;s10;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s1;s22;s22;s23;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3229995 0.1491307 0.1138592 -9.97021 -9.96352 -9.95425 -9.92798 -9.92632 -9.91525 -9.90954 -9.90940 -9.90729 -9.90668 -9.90157 -9.90062 -9.89829 -9.89546 -9.89421 -9.89419 -9.89201 -9.89063 -9.88602 -9.88594 -9.87997 -1.03029 -0.96303 -0.94775 -0.93971 -0.80674 -0.78281 -0.73968 -0.73457 -0.71022 -0.69622 -0.68826 -0.67090 -0.66443 -0.64478 -0.62976 -0.60924 -0.58969 -0.57836 -0.57001 -0.54406 -0.53766 -0.50811 -0.50252 -0.49751 -0.48793 -0.45894 -0.44934 -0.44887 -0.43945 -0.43244 -0.42992 -0.42230 -0.41964 -0.40796 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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 58 H 1S 2S 1 -3.1186 0.6126 -0.5136 3.2194 -200.3012 -151.0245 -155.0929 1.0745 13.5415 5.9003 -31.4950 17.7817 13.7133 1.0745 13.5415 5.9003 -178.1693 7.0830 0.2470 41.9503 -32.9579 28.6140 7.1024 -2.9413 -36.8587 2.4369 -10209.6006 -3594.8344 -954.1138 529.0257 339.2975 209.5965 49.6669 -45.6739 -112.6773 -1874.2651 -1526.6125 -746.4073 -94.7066 -9.3618 95.6687 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.2329999999998 AuxInfo=1/0/N:26,21,16,20,18,15,22,13,19,14,23,10,25,17,24,7,6,12,8,11,5,9,4,3,1,2/CRV:11.3,13.3,14.3,15.3,23.1,24.1/rA:58OOO1O1CCCCCCCCCCCCC3CCCCCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s1s5;s5;s8;s2s8s10;s6;s9s13;s7;s5;s11;s15s17;s11;s9;s11;s19;s17;s3s22s23;s2s4;s25;s6;s7;s8;s10;s10;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s1;s22;s22;s23;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3108894 0.1447460 0.1105405 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= 313 313 313 313 313 MxSgAt= 58 MxSgA2= 58. 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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= 24310 NPrTT= 121920 LenC2= 21422 LenP2D= 66523. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 7.07D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 313 313 313 313 313 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1156.27845917089 -1156.50074841521 -0.222289244318 -1156.71281506035 -0.212066645137 -1155.04792101819 1.664894042159 -1156.70925718788 -1.661336169694 -1156.90256126089 -0.193304073003 -1156.90403833481 -0.001477073929 -1156.90462998388 -0.000591649060 -1156.90480521246 -0.000175228582 -1156.90482576500 -0.000020552539 -1156.90487467157 -0.000048906574 -1156.90488736432 -0.000012692753 -1156.90488340656 0.000003957767 -1156.90488813471 -0.000004728150 -1156.90488828779 -0.000000153087 -1156.90488829029 -0.000000002501 -1156.90488829060 -0.000000000306 -1156.90488829072 -0.000000000119 -1156.90488829063 0.000000000091 -1156.90488829 19 1.152328923075e+03 -7.954146731860e+03 3.015939075838e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337482 IEndB= 337482 NGot= 939524096 MDV= 939308555 LenX= 939308555 LenY= 939203138 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. -1.22693423e+00 2.40997500e-01 -2.02055870e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 8 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 1 -0.022919807 0.005429919 0.015702667 0.005692120 0.004943634 -0.013882164 0.076316745 0.000772305 -0.030406682 -0.036101402 -0.027306924 0.054475486 0.000530071 0.004097218 -0.012237659 -0.000023434 -0.001355202 0.005158621 -0.000778474 0.003701471 -0.005188388 -0.004632889 0.007580910 0.002875008 0.002580425 0.001358262 -0.002253458 -0.009774540 -0.002027166 0.001712941 0.003696687 -0.006794351 -0.007383712 0.002551494 -0.003824663 -0.003353666 0.004733159 0.006891331 -0.001604007 -0.004397645 0.006388641 0.000650976 -0.004883278 0.005333772 0.003338137 -0.000708832 0.007854930 0.005141571 -0.017663307 0.003709142 0.004228856 0.004916667 0.012529116 0.000308491 -0.001387982 -0.006112499 -0.000662278 -0.000548218 0.001902372 -0.006757166 -0.000943076 -0.000046450 0.006868032 0.001092198 -0.010242428 0.004122423 0.022655872 -0.004933352 -0.008004370 -0.061352753 -0.002113990 0.026371417 0.026907687 0.018643318 -0.039696013 0.008271916 -0.013818043 -0.013501020 -0.000503193 -0.001457140 0.004368461 -0.000310240 0.003210420 -0.009808694 -0.002670984 0.000973139 0.006426498 0.003570543 0.003070118 0.000646423 0.002211921 -0.000101542 0.001133236 -0.003108009 0.002192441 -0.003767525 0.001239818 0.002300436 -0.001120984 0.001474646 -0.000654032 0.002647686 0.000973095 -0.003082005 -0.001548669 -0.000395268 -0.000955401 -0.003389274 0.000042092 -0.000214571 0.001276424 0.000171764 -0.002738501 -0.001046703 0.004168348 -0.002323839 0.002865371 -0.000775468 0.001936626 0.001302132 -0.001730118 -0.005203507 0.001414368 -0.003422406 -0.000462879 -0.000375429 0.001463178 -0.003689742 0.001203443 0.001770059 0.002053984 0.002484374 0.001971892 0.002742064 0.000347941 -0.003262671 0.003274037 0.000608653 0.004617604 0.001231077 -0.005464710 0.001480013 -0.007929690 0.001283376 0.004501976 0.000403177 0.001858699 -0.000655307 0.003652543 0.003401739 -0.002048233 -0.004658250 0.001771980 -0.000833737 -0.015424996 0.000742621 0.000770191 0.003505610 -0.000802300 -0.000375644 0.002039817 0.000627443 -0.000078049 0.005144984 -0.001020522 -0.001515451 0.001968592 0.002460501 -0.002261673 -0.001672732 0.000979302 -0.000310090 -0.001691508 0.002470097 0.076316745 0.011639944 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1156.92697142862 -1156.92700751618 -0.000036087560 -1156.92700720055 0.000000315631 -1156.92700765326 -0.000000452715 -1156.92700772534 -0.000000072073 -1156.92700773073 -0.000000005391 -1156.92700773113 -0.000000000401 -1156.92700773109 0.000000000036 -1156.92700773111 -0.000000000019 -1156.92700773 9 1.151079496317e+03 -7.880938579298e+03 2.980009626750e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337482 IEndB= 337482 NGot= 939524096 MDV= 939308555 LenX= 939308555 LenY= 939203138 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.806971 -18.765362 -18.758041 -18.739352 -10.035798 -9.974594 -9.966597 -9.961546 -9.936078 -9.933997 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5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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|58 H 1S|2S 1.13229 0.85945 0.94134 0.91762 1.19514 1.05939 1.21144 0.42871 0.26955 0.42844 1.13237 0.85925 0.94810 0.90151 1.23683 1.00375 1.19575 0.44363 0.14609 0.40652 1.13244 0.85922 0.97346 0.83935 1.07580 1.34061 0.98875 0.21830 0.43591 0.32900 1.13243 0.85924 0.97117 0.83752 1.04535 1.29980 1.07238 0.31640 0.41600 0.26232 1.17433 0.81379 0.71759 0.53394 0.86185 0.86304 0.86347 -0.06199 -0.04184 -0.11796 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-0.000010373 0.000004117 0.000004682 0.000002034 0.000003733 0.000009906 0.000001340 0.000002327 -0.000000914 0.000009000 0.000008989 0.000000669 -0.000008759 0.000002865 -0.000002765 -0.000015264 0.000003397 -0.000005069 0.000010423 -0.000004512 -0.000002921 0.000010021 -0.000005657 0.000002304 0.000007773 -0.000004411 -0.000000404 0.000001771 -0.000002153 -0.000002867 0.000005693 0.000009710 0.000002529 -0.000004173 0.000005067 0.000004737 0.000003074 -0.000002566 0.000001882 0.000000691 0.000004636 0.000000867 0.000012602 0.000001222 -0.000008735 -0.000004795 0.000003921 0.000000135 -0.000001919 0.000005335 -0.000004221 -0.000012180 0.000010393 -0.000030548 0.000054247 -0.000024660 -0.000027356 0.000045624 0.000010494 -0.000031479 0.000015773 328.2329999999998 AuxInfo=1/0/N:26,21,16,20,18,15,22,13,19,14,23,10,25,17,24,7,6,12,8,11,5,9,4,3,1,2/CRV:11.3,13.3,14.3,15.3,23.1,24.1/rA:58OOO1O1CCCCCCCCCCCCC3CCCCCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s1s5;s5;s8;s2s8s10;s6;s9s13;s7;s5;s11;s15s17;s11;s9;s11;s19;s17;s3s22s23;s2s4;s25;s6;s7;s8;s10;s10;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s1;s22;s22;s23;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000241765 EM64L-G09RevD.01 19-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 168 C1[X(C22H32O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 328.2329999999998 0 1 AuxInfo=1/0/N:26,21,16,20,18,15,22,13,19,14,23,10,25,17,24,7,6,12,8,11,5,9,4,3,1,2/CRV:11.3,13.3,14.3,15.3,23.1,24.1/rA:58OOO1O1CCCCCCCCCCCCC3CCCCCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s1s5;s5;s8;s2s8s10;s6;s9s13;s7;s5;s11;s15s17;s11;s9;s11;s19;s17;s3s22s23;s2s4;s25;s6;s7;s8;s10;s10;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s1;s22;s22;s23;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18935.inp" -scrdir="/scratch/" chk=000241765-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 000241765 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 16 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 1 15.9949146 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 1.0078250 0 0 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.001390 0.000179 0.118379 0.022723 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.235128e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2592.9224647922 324 752 324 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 58 58 58 1.00e+00 60 F C22H32O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.2329999999998 AuxInfo=1/0/N:26,21,16,20,18,15,22,13,19,14,23,10,25,17,24,7,6,12,8,11,5,9,4,3,1,2/CRV:11.3,13.3,14.3,15.3,23.1,24.1/rA:58OOO1O1CCCCCCCCCCCCC3CCCCCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s1s5;s5;s8;s2s8s10;s6;s9s13;s7;s5;s11;s15s17;s11;s9;s11;s19;s17;s3s22s23;s2s4;s25;s6;s7;s8;s10;s10;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s1;s22;s22;s23;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3108894 0.1447460 0.1105405 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= 24310 NPrTT= 121920 LenC2= 21422 LenP2D= 66523. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 7.07D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 313 313 313 313 313 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1156.31497792956 -1156.52125515568 -0.206277226117 -1156.63231348255 -0.111058326873 -1155.63373767468 0.998575807873 -1156.83800538143 -1.204267706753 -1156.89851733351 -0.060511952079 -1156.92473118391 -0.026213850399 -1156.92598147087 -0.001250286956 -1156.92618197219 -0.000200501322 -1156.92623439830 -0.000052426106 -1156.92712956854 -0.000895170248 -1156.92714158938 -0.000012020834 -1156.92713756606 0.000004023315 -1156.92714245981 -0.000004893750 -1156.92714256627 -0.000000106456 -1156.92714257700 -0.000000010736 -1156.92714257803 -0.000000001021 -1156.92714257811 -0.000000000086 -1156.92714257813 -0.000000000014 -1156.92714258 19 1.151078796406e+03 -7.880937766080e+03 2.980009362304e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 338026 IEndB= 338026 NGot= 939524096 MDV= 939308011 LenX= 939308011 LenY= 939202594 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= 58. Will process 59 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111 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= 939523188 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= 780000000 NMat= 177 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= 177 NMatS0= 177 NMatT0= 0 NMatD0= 177 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 174 vectors produced by pass 0 Test12= 2.21D-14 1.00D-09 XBig12= 4.09D+02 1.35D+01. AX will form 174 AO Fock derivatives at one time. 174 vectors produced by pass 1 Test12= 2.21D-14 1.00D-09 XBig12= 1.80D+02 3.76D+00. 174 vectors produced by pass 2 Test12= 2.21D-14 1.00D-09 XBig12= 3.07D-01 4.30D-02. 174 vectors produced by pass 3 Test12= 2.21D-14 1.00D-09 XBig12= 1.27D-04 8.12D-04. 88 vectors produced by pass 4 Test12= 2.21D-14 1.00D-09 XBig12= 1.12D-08 5.88D-06. 6 vectors produced by pass 5 Test12= 2.21D-14 1.00D-09 XBig12= 8.77D-13 6.24D-08. 2 vectors produced by pass 6 Test12= 2.21D-14 1.00D-09 XBig12= 1.50D-15 1.90D-09. InvSVY: IOpt=1 It= 1 EMax= 3.38D-14 Solved reduced A of dimension 792 with 177 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 242.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 295.100 -6.972 242.051 13.227 2.891 189.287 475.167 -10.925 386.822 59.559 16.373 376.508 (Enter /mnt/data/applications/G09/g09/l716.exe) PT15439.300S 2018-01-19T08:06:54.000+01:00 -18.80696 -18.76536 -18.75803 -18.73937 -10.03579 -9.97461 -9.96661 -9.96155 -9.93609 -9.93403 -9.92288 -9.91598 -9.91395 -9.91377 -9.91113 -9.90614 -9.90585 -9.90401 -9.90329 -9.89962 -9.89891 -9.89822 -9.89807 -9.89473 -9.89321 -9.88336 -1.00985 -0.93358 -0.93092 -0.92692 -0.80213 -0.78093 -0.73724 -0.73319 -0.70677 -0.69248 -0.68739 -0.66946 -0.66273 -0.64434 -0.62850 -0.61020 -0.58896 -0.57987 -0.56678 -0.54473 -0.53828 -0.50719 -0.50337 -0.50005 -0.48397 -0.45429 -0.44904 -0.44656 -0.43471 -0.42943 -0.42670 -0.42030 -0.41884 -0.40847 -0.40437 -0.40121 -0.39195 -0.38867 -0.38399 -0.37338 -0.37065 -0.36933 -0.36521 -0.36125 -0.35696 -0.35488 -0.35025 -0.34961 -0.33853 -0.33497 -0.33247 -0.32884 -0.32411 -0.32167 -0.31409 -0.31215 -0.31102 -0.30719 -0.30173 -0.29762 -0.29201 -0.28418 -0.28091 -0.27568 -0.27117 -0.26583 -0.26128 -0.24995 -0.23225 -0.22981 -0.21595 -0.18621 -0.08686 -0.05183 0.01543 0.02783 0.04152 0.05509 0.06799 0.07141 0.07374 0.08041 0.08458 0.09117 0.09317 0.09949 0.10114 0.10545 0.11027 0.11512 0.11644 0.12032 0.12142 0.12467 0.12574 0.13123 0.13416 0.13448 0.13783 0.14533 0.14680 0.14927 0.15420 0.15548 0.16154 0.16261 0.16362 0.17272 0.17693 0.17925 0.18090 0.18439 0.18838 0.19020 0.19496 0.20040 0.20171 0.20899 0.21029 0.21353 0.21784 0.21842 0.22364 0.22959 0.23413 0.23712 0.23769 0.24933 0.25505 0.25754 0.26233 0.26598 0.27164 0.27312 0.27684 0.27908 0.28560 0.29729 0.30104 0.30804 0.31202 0.31418 0.31998 0.32211 0.32927 0.34119 0.34497 0.34975 0.35285 0.36441 0.36741 0.37036 0.37601 0.38423 0.38683 0.38806 0.39805 0.40538 0.40732 0.41337 0.42192 0.42583 0.43316 0.44247 0.44442 0.44925 0.45584 0.46115 0.46953 0.47362 0.47971 0.49037 0.49587 0.49927 0.50719 0.51261 0.52118 0.52760 0.53565 0.54097 0.54756 0.55694 0.56653 0.56833 0.57755 0.59180 0.60038 0.61069 0.61311 0.62271 0.63140 0.64350 0.64766 0.65282 0.66402 0.67027 0.68750 0.70192 0.71225 0.74384 0.74946 0.77101 0.79271 0.79572 0.81992 0.82956 0.83771 0.85175 0.85821 0.86709 0.87315 0.87592 0.88802 0.89095 0.90722 0.91344 0.92323 0.94231 0.94664 0.95469 0.96271 0.97306 0.98217 0.99101 1.00582 1.01368 1.02420 1.02879 1.03747 1.04935 1.06667 1.07139 1.07807 1.08130 1.09423 1.09937 1.11224 1.11751 1.12870 1.13372 1.13692 1.14422 1.16336 1.17708 1.18490 1.19318 1.19978 1.21865 1.22561 1.23376 1.24402 1.26486 1.27543 1.29532 1.30153 1.31593 1.33359 1.34339 1.34913 1.38220 1.40193 1.41286 1.45069 1.47445 1.49916 1.54837 1.63580 1.65106 1.68330 1.70954 1.79922 1.81552 22.37361 22.38455 22.47332 22.53340 22.57448 22.59571 22.60037 22.60735 22.60986 22.62760 22.63223 22.64922 22.66078 22.67737 22.68708 22.69541 22.70230 22.72303 22.74247 22.75605 22.76189 22.78419 41.52753 41.54096 41.56788 41.57228 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 O 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 H -0.451927 -0.272811 -0.234818 -0.244535 0.394032 -0.160169 -0.126642 -0.195893 0.219547 -0.598463 0.200729 -0.122770 -0.549216 -0.491236 -0.489975 -0.799998 0.545274 -0.641636 -0.451007 -0.817167 -0.809002 -0.570510 -0.589287 0.178542 0.283951 -0.769222 0.217261 0.239221 0.233816 0.235743 0.232791 0.275657 0.221201 0.220735 0.249747 0.214637 0.233640 0.220976 0.212225 0.239124 0.228244 0.224741 0.236504 0.231731 0.214837 0.246226 0.225907 0.216834 0.236411 0.218796 0.234859 0.326997 0.242798 0.231098 0.254493 0.251505 0.247796 0.247657 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O C C C C C C C C C C C C C C C C C C C C C C -0.124930 -0.272811 -0.234818 -0.244535 0.394032 0.057092 0.112579 0.037923 0.219547 -0.129930 0.200729 0.152887 -0.107280 -0.026852 -0.035358 -0.120404 0.545274 -0.180391 -0.004439 -0.128199 -0.118935 -0.096614 -0.334794 0.178542 0.283951 -0.022265 0.00000 1.49121243e+00 -9.56509584e-02 -3.35989940e-01 2.95099500e+02 -6.97231136e+00 2.42050821e+02 1.32267487e+01 2.89104283e+00 1.89287127e+02 -4.6449 -0.5370 -0.0003 -0.0002 0.0005 12.1360 13.5996 23.5261 27.3944 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.5804 23.0478 27.3052 43.4818 62.1612 73.9461 82.6982 90.9814 123.8258 147.7897 169.1929 176.9809 185.7294 195.9069 206.9492 213.1942 223.4997 245.2497 255.2833 262.1229 275.7019 284.4043 293.9277 306.5851 317.4510 331.0160 340.7354 360.3124 374.1685 381.8643 405.4421 413.5180 435.2248 448.7851 458.3231 484.3098 490.3870 497.4216 527.0915 542.7461 555.7371 561.5585 569.9857 592.1772 616.6546 622.9984 646.7027 676.6404 719.2188 734.7308 778.8533 788.6433 820.7406 832.9089 834.2767 851.2600 865.8835 886.5377 902.5407 910.6286 918.1607 922.7825 928.0755 942.9588 945.9777 964.7679 982.6734 983.1560 995.6247 1003.1041 1008.8188 1025.1468 1037.6561 1039.2389 1052.2593 1065.7569 1069.7775 1075.5554 1089.4445 1110.0918 1112.4599 1117.3834 1121.3597 1130.0358 1144.2002 1159.6234 1172.7458 1183.4665 1188.6151 1198.0082 1206.7578 1210.7547 1221.6962 1234.3676 1240.3536 1245.6885 1267.5608 1274.5201 1276.9269 1280.2291 1281.7443 1293.9817 1302.4209 1312.4689 1316.7655 1322.6105 1324.6104 1329.1169 1337.8087 1344.1786 1349.1942 1350.9199 1353.3417 1364.9125 1382.6289 1390.9530 1395.3314 1402.9305 1441.9540 1452.0741 1453.6825 1458.0690 1460.1093 1461.5698 1467.0487 1469.9987 1470.7683 1472.4237 1481.0389 1483.5549 1486.5341 1487.7335 1489.6951 1586.9070 1625.0729 1639.4990 2924.9765 2946.7054 2952.6229 2967.9469 2974.1339 2977.3112 2979.2995 2980.9026 2988.1011 2989.9111 2998.2854 3001.7527 3005.3995 3016.4441 3036.3828 3039.4010 3043.7161 3051.8141 3056.6932 3060.1642 3064.3392 3069.4269 3077.3630 3081.7965 3083.2925 3084.9952 3085.5604 3092.8118 3095.7349 3117.4346 3141.4515 3539.8510 3.9047 8.5321 1.2383 4.7215 3.2871 2.6324 2.1471 4.0041 4.9674 2.6532 2.0876 1.8482 3.7135 4.1212 2.0789 1.4291 2.2556 2.9053 2.4833 2.4744 2.8867 1.4290 2.1667 1.3800 2.9761 2.2790 2.7192 2.9977 3.0204 2.5910 2.9014 3.4867 3.0679 3.2922 3.6671 3.2872 3.4845 3.6475 2.6437 3.0466 2.9736 3.0526 3.1113 3.1702 3.6631 4.5241 3.7154 3.3359 3.4368 2.8809 2.0477 1.6115 3.2744 2.5345 2.0533 2.7968 2.2305 1.4255 2.4531 2.7819 2.2967 2.3930 1.9225 1.7318 1.9417 2.3527 1.8736 2.6155 1.8927 2.2446 2.1257 1.9771 1.7558 1.7013 1.9013 2.0469 2.3063 2.0482 1.8345 2.3959 2.3623 1.8340 2.0937 2.5173 1.6359 2.2272 1.7331 1.6209 1.8663 2.2064 3.1602 1.8473 1.4528 1.3724 1.7274 1.5434 1.5225 1.4753 1.3637 1.5648 1.6688 1.4537 1.4200 1.3422 1.5634 1.4622 1.7718 1.5090 1.5519 1.6846 1.4166 1.4492 1.4714 1.5300 1.2495 1.2011 1.2126 1.1905 1.0791 1.0618 1.0548 1.0802 1.0744 1.0833 1.0771 1.0882 1.0584 1.0584 1.0569 1.0581 1.0767 1.0569 1.0643 10.0210 7.7280 9.0557 1.0807 1.0813 1.0664 1.0680 1.0386 1.0652 1.0625 1.0687 1.0389 1.0614 1.0378 1.0619 1.0373 1.0642 1.0952 1.0929 1.1007 1.0989 1.0907 1.0938 1.0979 1.1013 1.0986 1.1020 1.0999 1.0985 1.0981 1.0969 1.0984 1.0910 1.1010 1.0657 0.0003 0.0027 0.0005 0.0053 0.0075 0.0085 0.0087 0.0195 0.0449 0.0341 0.0352 0.0341 0.0755 0.0932 0.0525 0.0383 0.0664 0.1030 0.0953 0.1002 0.1293 0.0681 0.1103 0.0764 0.1767 0.1471 0.1860 0.2293 0.2491 0.2226 0.2810 0.3513 0.3424 0.3907 0.4538 0.4543 0.4937 0.5317 0.4327 0.5288 0.5411 0.5672 0.5955 0.6550 0.8207 1.0346 0.9155 0.8999 1.0474 0.9163 0.7319 0.5905 1.2996 1.0360 0.8420 1.1941 0.9853 0.6601 1.1773 1.3592 1.1408 1.2006 0.9756 0.9073 1.0237 1.2902 1.0659 1.4896 1.1054 1.3307 1.2746 1.2242 1.1139 1.0826 1.2404 1.3698 1.5551 1.3960 1.2829 1.7396 1.7225 1.3492 1.5512 1.8939 1.2618 1.7646 1.4044 1.3376 1.5535 1.8657 2.7114 1.5955 1.2776 1.2320 1.5658 1.4111 1.4413 1.4119 1.3101 1.5111 1.6153 1.4341 1.4192 1.3622 1.5971 1.5070 1.8316 1.5706 1.6364 1.7933 1.5193 1.5583 1.5878 1.6794 1.4073 1.3692 1.3910 1.3805 1.3220 1.3191 1.3133 1.3531 1.3495 1.3635 1.3659 1.3855 1.3489 1.3519 1.3659 1.3721 1.4018 1.3783 1.3916 14.8683 12.0243 14.3415 5.4474 5.5317 5.4777 5.5429 5.4126 5.5635 5.5564 5.5951 5.4655 5.5903 5.4967 5.6374 5.5200 5.7052 5.9494 5.9485 6.0079 6.0299 6.0044 6.0351 6.0743 6.1134 6.1296 6.1664 6.1607 6.1597 6.1594 6.1818 6.2019 6.2471 6.4015 7.8680 0.9808 0.5211 2.8349 3.9698 0.5782 1.9409 0.4768 0.6059 0.2972 1.9891 1.2129 2.5690 1.1345 3.0133 2.5209 7.1122 4.9445 3.7450 0.6188 7.6017 2.2746 24.0476 55.8124 36.0486 1.6961 13.8479 3.0679 5.9937 6.5651 1.3277 1.6937 1.8282 0.5912 1.7721 10.4294 7.2407 7.7018 6.9243 0.2576 3.6892 1.1011 4.7134 0.6065 5.7736 1.4703 2.9938 0.7672 7.6464 0.8665 1.2915 4.6658 5.3696 4.8974 1.7525 0.0408 3.6499 0.3691 16.2626 50.3679 21.1020 22.4251 50.4841 14.8076 7.0597 9.4101 4.6584 2.1801 1.7380 86.4278 6.3031 2.2738 1.9509 3.4602 9.1465 8.4430 0.9529 43.6344 5.9515 57.0261 8.8381 1.4852 0.7840 4.7903 28.1511 23.9744 3.1251 0.5983 29.2400 1.4469 84.5171 259.8994 1.0799 6.6923 7.6203 50.9700 3.1087 0.6644 0.8788 21.7985 29.9049 17.6465 3.4607 1.5238 3.4573 7.4062 5.0251 9.2737 12.6296 3.1242 4.4823 1.2190 2.8306 4.0620 1.5488 65.0443 31.3373 8.4977 22.6534 15.3199 18.9892 18.4971 10.7583 5.6510 25.1995 8.4899 8.2174 7.0186 6.4882 7.8990 6.1011 4.6984 8.5291 8.8611 157.2547 202.5892 156.5996 12.8200 5.9309 15.2010 12.5073 10.2905 13.0873 20.6590 34.4545 30.3178 37.4612 28.8946 29.5178 2.1670 32.8339 10.2622 39.3083 34.5819 23.4229 22.4067 22.0333 21.7108 24.2905 38.1633 33.4392 35.7595 29.9941 34.8823 8.0559 24.6318 11.3399 10.2874 4.3840 8 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 1 0.01 0.01 -0.10 -0.02 0.03 0.08 0.01 -0.11 -0.10 0.15 -0.01 0.08 0.00 0.01 -0.02 -0.02 0.00 0.03 -0.01 0.02 0.05 -0.01 0.00 0.01 -0.02 0.00 -0.06 -0.02 0.00 -0.02 -0.03 0.02 -0.02 0.00 0.00 0.02 -0.01 0.00 0.03 -0.02 0.00 -0.04 0.00 -0.01 0.11 0.05 0.04 -0.02 -0.01 -0.01 0.04 0.00 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