Gaussian 09 GINC-KIMIK2021 CBGUSER 000246207 EM64L-G09RevD.01 30-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 284.22349999999983 0 1 AuxInfo=1/0/N:23,19,18,22,20,9,14,16,12,15,10,17,13,21,3,4,5,8,7,6,11,2,1/rA:59OOCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s7;s4;s3;s1s6;s6s9;s8s10;s5;s11s14;s7;s8;s6;s7;s16;s2s17s20;s11;s13;s3;s4;s5;s8;s9;s9;s10;s10;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22667.inp" -scrdir="/scratch/" chk=000246207.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 000246207 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 16 16 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 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 22 22 22 23 23 23 11 58 21 59 4 5 10 24 7 9 25 6 14 26 11 12 18 8 16 19 13 17 27 12 28 29 13 30 31 15 22 32 33 23 34 15 35 36 37 38 20 39 40 21 41 42 43 44 45 46 47 48 21 49 50 51 52 53 54 55 56 57 1.4419 0.9724 1.4471 0.9716 1.5558 1.5365 1.536 1.1179 1.5642 1.5449 1.1179 1.5618 1.539 1.1204 1.5746 1.5377 1.5369 1.566 1.5551 1.5368 1.5491 1.5391 1.1185 1.5398 1.1079 1.1067 1.5419 1.1061 1.1062 1.554 1.527 1.1058 1.1043 1.5348 1.1173 1.5428 1.1005 1.103 1.1067 1.1002 1.5299 1.1066 1.107 1.5349 1.1049 1.108 1.0938 1.0961 1.098 1.095 1.0965 1.0958 1.5323 1.1093 1.1065 1.1117 1.0941 1.0982 1.0949 1.0956 1.0951 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A123 A124 A125 A126 A127 A128 11 21 4 4 4 5 5 10 3 3 3 7 7 9 3 3 3 6 6 14 5 5 5 11 11 12 4 4 4 8 8 16 7 7 7 13 13 17 4 4 4 12 12 28 3 3 3 13 13 30 1 1 1 6 6 15 6 6 6 9 9 32 8 8 8 10 10 23 5 5 5 15 15 35 11 11 11 14 14 37 7 7 7 20 20 39 8 8 8 21 21 41 6 6 6 43 43 44 7 7 7 46 46 47 16 16 16 21 21 49 2 2 2 17 17 20 11 11 11 52 52 53 13 13 13 55 55 56 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 58 59 5 10 24 10 24 24 7 9 25 9 25 25 6 14 26 14 26 26 11 12 18 12 18 18 8 16 19 16 19 19 13 17 27 17 27 27 12 28 29 28 29 29 13 30 31 30 31 31 6 15 22 15 22 22 9 32 33 32 33 33 10 23 34 23 34 34 15 35 36 35 36 36 14 37 38 37 38 38 20 39 40 39 40 40 21 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 21 49 50 49 50 50 17 20 51 20 51 51 52 53 54 53 54 54 55 56 57 56 57 57 111.199 111.0057 107.9549 110.5692 108.9618 111.2092 109.3156 108.7943 110.5459 111.3708 107.5739 112.217 107.4707 107.4223 111.1013 118.6903 107.3977 104.0354 108.0036 107.1557 100.7152 107.327 113.1826 117.4984 108.1295 109.8424 108.0234 108.8909 110.8225 107.734 111.6562 109.6188 111.5418 110.6499 107.4064 111.6772 107.5854 107.7614 113.3963 109.6729 109.4964 109.3426 108.8779 105.7697 111.8243 110.1987 109.5873 109.9379 109.4969 105.605 111.6686 103.7845 107.7662 104.9693 114.9537 113.1833 110.2297 110.6424 110.6893 109.4255 109.6926 106.073 109.8011 112.0106 108.6487 109.1582 108.8634 108.2962 104.484 111.8705 111.3123 111.6747 111.0514 106.5525 107.2796 109.0207 111.4213 111.5456 111.5709 106.0287 113.1053 109.5341 109.668 109.5894 108.931 105.7479 110.4493 110.3646 110.4214 110.174 109.556 105.7746 111.4822 111.5962 111.3562 107.8687 106.7249 107.5774 111.4593 111.3844 111.584 107.2963 107.4836 107.4026 111.0238 110.9244 110.713 109.0808 109.7457 105.1823 109.8384 103.6769 107.4442 112.4572 111.323 111.7011 112.2108 110.2515 111.7841 106.829 107.927 107.6012 111.5569 111.8479 111.1657 107.5168 107.1165 107.3934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 58 58 58 59 59 59 5 5 5 10 10 10 24 24 24 4 4 4 10 10 10 24 24 24 4 4 4 5 5 5 24 24 24 3 3 3 9 9 9 25 25 25 3 3 3 7 7 7 25 25 25 3 3 3 14 14 14 26 26 26 3 3 3 6 6 6 26 26 26 5 5 5 12 12 12 18 18 18 5 5 5 11 11 11 18 18 18 5 5 5 11 11 11 12 12 12 4 4 4 16 16 16 19 19 19 4 4 4 8 8 8 19 19 19 4 4 4 8 8 8 16 16 16 7 7 7 17 17 17 27 27 27 7 7 7 13 13 13 27 27 27 4 4 4 28 28 28 29 29 29 3 3 3 30 30 30 31 31 31 1 1 1 6 6 6 22 22 22 1 1 1 6 6 6 15 15 15 8 8 8 10 10 10 34 34 34 5 5 5 35 35 35 36 36 36 7 7 7 39 39 39 40 40 40 8 8 8 41 41 41 42 42 42 16 16 16 49 49 49 50 50 50 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 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 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 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 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 11 11 11 21 21 21 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 18 8 8 8 8 8 8 8 8 8 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 6 15 22 17 20 51 7 9 25 7 9 25 7 9 25 6 14 26 6 14 26 6 14 26 13 30 31 13 30 31 13 30 31 8 16 19 8 16 19 8 16 19 12 28 29 12 28 29 12 28 29 11 12 18 11 12 18 11 12 18 15 35 36 15 35 36 15 35 36 1 15 22 1 15 22 1 15 22 9 32 33 9 32 33 9 32 33 43 44 45 43 44 45 43 44 45 13 17 27 13 17 27 13 17 27 20 39 40 20 39 40 20 39 40 46 47 48 46 47 48 46 47 48 10 23 34 10 23 34 10 23 34 21 41 42 21 41 42 21 41 42 6 32 33 6 32 33 6 32 33 8 23 34 8 23 34 8 23 34 14 37 38 14 37 38 14 37 38 52 53 54 52 53 54 52 53 54 55 56 57 55 56 57 55 56 57 11 37 38 11 37 38 11 37 38 21 49 50 21 49 50 21 49 50 2 20 51 2 20 51 2 20 51 2 17 51 2 17 51 2 17 51 -62.9791 -175.5398 64.1781 -55.3368 -175.7171 65.8996 179.9469 -54.5831 62.881 58.0904 -176.4396 -58.9755 -61.4335 64.0365 -178.4993 61.9988 -177.5024 -55.9116 -176.5408 -56.042 65.5488 -56.3948 64.104 -174.3051 -56.6787 65.9185 -178.2867 -176.5998 -54.0025 61.7923 62.9461 -174.4567 -58.6619 -58.4006 -175.1374 64.211 176.6085 59.8717 -60.7799 58.7289 -58.0079 -178.6595 52.4786 -70.0651 174.2926 177.0142 54.4706 -61.1717 -65.0774 172.3789 56.7366 172.0383 -64.5061 56.8534 43.2178 166.6734 -71.9671 -70.4193 53.0363 174.3958 -159.7564 79.264 -39.8219 -35.7115 -156.6911 84.2229 78.5307 -42.4489 -161.5349 -146.0598 -34.2437 90.7773 97.8227 -150.3613 -25.3402 -27.1432 84.6728 -150.3061 58.5352 -62.6356 -179.9273 170.9909 49.8201 -67.4716 -64.8995 173.9296 56.6379 -169.8035 -49.1113 71.1221 79.5231 -159.7847 -39.5513 -49.8717 70.8205 -168.9461 58.9106 -176.1191 -58.7454 176.3952 -58.6345 58.7393 -63.1895 61.7807 179.1545 173.8113 51.2536 -64.3811 56.89 -65.6677 178.6976 -64.7997 172.6426 57.0079 62.6448 -177.5532 -57.5314 -176.8794 -57.0774 62.9444 -57.574 62.228 -177.7502 -57.8251 -179.2759 61.1336 177.7794 56.3285 -63.2619 59.7228 -61.728 178.6816 58.9658 -178.9601 -62.3684 -176.1407 -54.0666 62.5251 -58.1897 63.8845 -179.5238 -54.6929 67.2011 -176.8207 68.0335 -170.0725 -54.0943 -176.8515 -54.9576 61.0206 56.1421 179.2878 -62.6846 -66.6037 56.542 174.5696 177.8021 -59.0522 58.9754 130.6179 9.6841 -106.9945 13.2863 -107.6476 135.6739 -112.8404 126.2257 9.5471 -65.2228 53.7224 173.3627 59.9993 178.9445 -61.4152 -179.39 -60.4448 59.1955 -63.2377 57.2305 177.2702 174.9423 -64.5894 55.4502 56.5592 177.0275 -62.9329 13.626 132.9519 -108.6685 134.7355 -105.9386 12.441 -106.4834 12.8425 131.222 -54.4353 67.0241 -176.5951 68.0916 -170.449 -54.0682 -176.6558 -55.1963 61.1845 -170.4991 -55.5942 70.6235 67.3147 -177.7804 -51.5628 -48.653 66.2519 -167.5305 171.378 52.7894 -73.224 48.8443 -69.7443 164.2424 -65.9015 175.51 49.4966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 354 354 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22155 NPrTT= 109402 LenC2= 19808 LenP2D= 62142. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 6.68D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 354 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00095 0.00252 0.00278 0.00303 0.00410 0.00447 0.00453 0.00489 0.00521 0.00547 0.00592 0.00691 0.00817 0.01067 0.01300 0.01388 0.01690 0.01788 0.02239 0.02304 0.02678 0.02829 0.03406 0.03457 0.03587 0.03691 0.03752 0.03970 0.04121 0.04212 0.04250 0.04441 0.04560 0.04574 0.04650 0.04710 0.04715 0.04758 0.04806 0.04839 0.04885 0.04948 0.05019 0.05145 0.05172 0.05257 0.05276 0.05314 0.05381 0.05425 0.05454 0.05468 0.05503 0.05534 0.05554 0.05638 0.05692 0.05715 0.05726 0.05761 0.05915 0.06518 0.06563 0.06944 0.07143 0.07362 0.07417 0.07862 0.07955 0.08047 0.08123 0.08184 0.08351 0.08429 0.08486 0.08539 0.08825 0.09295 0.09950 0.10556 0.11206 0.11862 0.12162 0.12933 0.13770 0.13864 0.13971 0.14815 0.15290 0.15423 0.15874 0.15913 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16059 0.16075 0.16125 0.16177 0.16790 0.17137 0.17472 0.18170 0.19202 0.19331 0.20687 0.21211 0.21687 0.24385 0.25721 0.26175 0.26366 0.26824 0.27186 0.27375 0.27460 0.27744 0.28040 0.28162 0.28309 0.28545 0.28640 0.28763 0.28822 0.28977 0.29048 0.29133 0.29754 0.30254 0.31575 0.31729 0.31785 0.31829 0.32085 0.32379 0.32691 0.32854 0.32875 0.32900 0.32934 0.32962 0.32980 0.32984 0.33011 0.33039 0.33078 0.33152 0.33227 0.33398 0.33601 0.33680 0.33839 0.33926 0.34030 0.34116 0.34186 0.34190 0.34228 0.34254 0.34304 0.34322 0.34379 0.34409 0.37966 0.39126 0.52056 0.53005 RFO step: Lambda=-5.85635439D-07. 1 2 3 0.00142741 0.00000166 0.00000000 0.00000220 0.00000160 0.00000160 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 R62 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 A123 A124 A125 A126 A127 A128 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 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 2.80871 1.87470 2.79163 1.87324 2.95441 2.91879 2.91897 2.09770 2.98050 2.94095 2.11157 2.95057 2.93025 2.10621 2.99400 2.92642 2.93709 2.98344 2.95512 2.93863 2.94280 2.93116 2.11150 2.93744 2.09090 2.09048 2.92754 2.10330 2.09386 2.95848 2.91796 2.09504 2.09830 2.92280 2.09936 2.95679 2.08677 2.09164 2.08530 2.08750 2.92253 2.10044 2.09033 2.91284 2.09432 2.09388 2.08658 2.08447 2.08395 2.08852 2.08494 2.08594 2.89319 2.09059 2.08991 2.10834 2.09215 2.08708 2.08800 2.08711 2.09368 2.09076 1.89254 1.89630 1.89958 1.93771 1.90544 1.94433 1.89401 1.88194 1.96211 1.94565 1.84675 1.99199 1.84564 1.85944 1.98551 2.08038 1.84349 1.81207 1.86204 1.86788 1.75610 1.88499 1.96200 2.05011 1.89015 1.91691 1.87853 1.90736 1.93866 1.87961 1.95295 1.90533 1.96292 1.95250 1.84435 1.98125 1.84968 1.86141 1.97118 1.91928 1.91364 1.91030 1.88924 1.85647 1.98267 1.90406 1.91149 1.89353 1.90906 1.85890 1.97657 1.84974 1.87961 1.80391 1.99269 1.95681 1.94164 1.91678 1.93906 1.88984 1.90680 1.86760 1.90794 1.97503 1.89205 1.91555 1.89037 1.88086 1.81810 1.96000 1.92778 1.95522 1.93681 1.86732 1.87261 1.88815 1.92725 1.95633 1.95043 1.86870 1.99052 1.89375 1.91653 1.90434 1.89519 1.85900 1.94622 1.91143 1.94177 1.90025 1.89876 1.86313 1.92294 1.95360 1.95325 1.88269 1.86091 1.88667 1.93101 1.95070 1.96142 1.86821 1.87692 1.87117 1.93469 1.93752 1.92474 1.89206 1.90983 1.86328 1.95228 1.86126 1.91111 1.94639 1.88917 1.90309 1.94704 1.90357 1.95839 1.88612 1.87967 1.88677 1.96368 1.93613 1.92540 1.88499 1.87319 1.87715 -1.26730 3.05033 0.95310 -0.97003 -3.10229 1.12416 3.09345 -0.92753 1.08703 0.94726 -3.07372 -1.05916 -1.12519 1.13702 -3.13161 1.01620 -3.11970 -1.02013 -3.12477 -0.97749 1.12209 -1.05553 1.09175 -3.09186 -0.93079 1.18391 -3.07094 -3.05097 -0.93627 1.09206 1.15576 -3.01272 -0.98439 -0.97828 -3.01480 1.16516 3.06683 1.03031 -1.07291 1.02882 -1.00771 -3.11093 0.92966 -1.20981 3.03803 -3.10711 1.03661 -0.99874 -1.07708 3.06664 1.03129 3.08354 -1.04136 1.07616 0.79562 2.95390 -1.21176 -1.17416 0.98412 3.10165 -2.82380 1.33986 -0.74307 -0.59335 -2.71287 1.48738 1.37221 -0.74732 -2.83025 -2.67700 -0.68373 1.44652 1.56661 -2.72330 -0.59305 -0.61624 1.37702 -2.77591 0.97529 -1.11668 3.10377 2.94371 0.85174 -1.21099 -1.16999 3.02123 0.95850 -3.10982 -1.01497 1.10612 1.24894 -2.93940 -0.81831 -1.01064 1.08420 -3.07789 1.02074 -3.00845 -0.98949 3.07532 -0.95387 1.06508 -1.11388 1.14011 -3.12412 2.99016 0.86382 -1.16160 0.95432 -1.17201 3.08575 -1.16954 2.98731 0.96189 1.18552 -3.01755 -0.91277 -2.99777 -0.91766 1.18713 -0.91891 1.16120 -3.01720 -1.01023 3.13235 1.04703 3.03397 0.89336 -1.19195 0.99678 -1.14383 3.05404 0.99385 3.09825 -1.12943 -3.04500 -0.94059 1.11490 -1.01469 1.08972 -3.13797 -0.96112 1.14676 -3.10823 1.18335 -2.99196 -0.96376 -3.08332 -0.97544 1.05276 0.95451 3.13024 -1.10381 -1.16608 1.00964 3.05879 3.09600 -1.01146 1.03768 2.41591 0.30199 -1.73778 0.33300 -1.78093 2.46249 -1.82112 2.34815 0.30838 -1.08829 0.99384 3.08388 1.12270 -3.07835 -0.98832 -3.11649 -1.03436 1.05567 -1.19000 0.92378 3.00201 2.95681 -1.21259 0.86564 0.90173 3.01551 -1.18944 0.15423 2.22462 -1.96073 2.27693 -1.93587 0.16197 -1.92036 0.15003 2.24786 -0.97074 1.13320 -3.08853 1.14975 -3.02950 -0.96804 -3.11385 -1.00991 1.05154 -3.05993 -0.97719 1.11626 1.11231 -3.08813 -0.99469 -0.91192 1.17082 -3.01892 3.08504 0.94907 -1.13615 0.95432 -1.18165 3.01632 -1.07161 3.07561 0.99039 -0.00020 0.00000 0.00008 0.00006 0.00002 -0.00006 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1.33995 -0.74295 -0.59360 -2.71323 1.48706 1.37199 -0.74764 -2.83053 -2.67773 -0.68466 1.44529 1.56593 -2.72418 -0.59423 -0.61702 1.37606 -2.77718 0.97506 -1.11684 3.10369 2.94308 0.85118 -1.21148 -1.17102 3.02027 0.95761 -3.11322 -1.01836 1.10289 1.24615 -2.94217 -0.82091 -1.01327 1.08159 -3.08034 1.02026 -3.00951 -0.99031 3.07464 -0.95514 1.06407 -1.11508 1.13833 -3.12565 2.99062 0.86398 -1.16143 0.95486 -1.17179 3.08600 -1.16855 2.98799 0.96258 1.18243 -3.02091 -0.91606 -3.00042 -0.92057 1.18428 -0.92211 1.15774 -3.02060 -1.01003 3.13258 1.04718 3.03485 0.89427 -1.19113 0.99716 -1.14342 3.05437 0.99468 3.09901 -1.12850 -3.04465 -0.94031 1.11536 -1.01389 1.09044 -3.13707 -0.96013 1.14755 -3.10745 1.18461 -2.99089 -0.96270 -3.08209 -0.97440 1.05378 0.95495 3.13083 -1.10334 -1.16550 1.01038 3.05940 3.09674 -1.01056 1.03846 2.41644 0.30236 -1.73726 0.33389 -1.78020 2.46337 -1.81995 2.34915 0.30954 -1.08826 0.99426 3.08387 1.12282 -3.07785 -0.98824 -3.11684 -1.03432 1.05530 -1.18797 0.92591 3.00408 2.95878 -1.21053 0.86764 0.90385 3.01773 -1.18729 0.15376 2.22416 -1.96107 2.27663 -1.93615 0.16180 -1.92066 0.14974 2.24769 -0.97004 1.13378 -3.08794 1.15052 -3.02884 -0.96739 -3.11293 -1.00910 1.05235 -3.05912 -0.97673 1.11722 1.11318 -3.08762 -0.99367 -0.91141 1.17098 -3.01826 3.08354 0.94788 -1.13782 0.95267 -1.18300 3.01449 -1.07299 3.07453 0.98883 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000200 0.000023 0.009232 0.001427 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.323856e-06 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 R62 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 22 22 22 23 23 23 11 58 21 59 4 5 10 24 7 9 25 6 14 26 11 12 18 8 16 19 13 17 27 12 28 29 13 30 31 15 22 32 33 23 34 15 35 36 37 38 20 39 40 21 41 42 43 44 45 46 47 48 21 49 50 51 52 53 54 55 56 57 1.4863 0.9921 1.4773 0.9913 1.5634 1.5446 1.5447 1.1101 1.5772 1.5563 1.1174 1.5614 1.5506 1.1146 1.5844 1.5486 1.5542 1.5788 1.5638 1.5551 1.5573 1.5511 1.1174 1.5544 1.1065 1.1062 1.5492 1.113 1.108 1.5656 1.5441 1.1086 1.1104 1.5467 1.1109 1.5647 1.1043 1.1069 1.1035 1.1047 1.5465 1.1115 1.1062 1.5414 1.1083 1.108 1.1042 1.1031 1.1028 1.1052 1.1033 1.1038 1.531 1.1063 1.1059 1.1157 1.1071 1.1044 1.1049 1.1045 1.1079 1.1064 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A123 A124 A125 A126 A127 A128 11 21 4 4 4 5 5 10 3 3 3 7 7 9 3 3 3 6 6 14 5 5 5 11 11 12 4 4 4 8 8 16 7 7 7 13 13 17 4 4 4 12 12 28 3 3 3 13 13 30 1 1 1 6 6 15 6 6 6 9 9 32 8 8 8 10 10 23 5 5 5 15 15 35 11 11 11 14 14 37 7 7 7 20 20 39 8 8 8 21 21 41 6 6 6 43 43 44 7 7 7 46 46 47 16 16 16 21 21 49 2 2 2 17 17 20 11 11 11 52 52 53 13 13 13 55 55 56 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 58 59 5 10 24 10 24 24 7 9 25 9 25 25 6 14 26 14 26 26 11 12 18 12 18 18 8 16 19 16 19 19 13 17 27 17 27 27 12 28 29 28 29 29 13 30 31 30 31 31 6 15 22 15 22 22 9 32 33 32 33 33 10 23 34 23 34 34 15 35 36 35 36 36 14 37 38 37 38 38 20 39 40 39 40 40 21 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 21 49 50 49 50 50 17 20 51 20 51 51 52 53 54 53 54 54 55 56 57 56 57 57 108.4346 108.6501 108.8378 111.0228 109.1737 111.4016 108.5187 107.8272 112.4203 111.4775 105.8112 114.1329 105.7477 106.538 113.7615 119.1968 105.6243 103.8238 106.687 107.0216 100.6173 108.002 112.4144 117.4626 108.2975 109.8311 107.632 109.2839 111.077 107.6938 111.8959 109.1672 112.4669 111.8698 105.6737 113.5173 105.979 106.6509 112.9402 109.9664 109.6433 109.452 108.2454 106.3677 113.5984 109.0949 109.5201 108.4911 109.3811 106.507 113.2493 105.9825 107.6939 103.3565 114.1729 112.1167 111.2477 109.8232 111.1 108.2797 109.2516 107.0058 109.3171 113.1607 108.4066 109.7529 108.3104 107.7651 104.1693 112.2998 110.4538 112.0258 110.9709 106.9898 107.2928 108.1831 110.4233 112.0894 111.7514 107.0684 114.0486 108.5038 109.8091 109.1106 108.5865 106.5129 111.5102 109.517 111.255 108.8765 108.791 106.7494 110.1761 111.9328 111.9131 107.8701 106.622 108.0983 110.6389 111.7669 112.3811 107.0403 107.5397 107.21 110.8493 111.0118 110.2793 108.4071 109.4252 106.7582 111.8575 106.6423 109.4984 111.5202 108.2416 109.0392 111.5574 109.0663 112.2074 108.0666 107.6974 108.1039 112.5107 110.9319 110.3171 108.0019 107.3261 107.553 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 58 58 58 59 59 59 5 5 5 10 10 10 24 24 24 4 4 4 10 10 10 24 24 24 4 4 4 5 5 5 24 24 24 3 3 3 9 9 9 25 25 25 3 3 3 7 7 7 25 25 25 3 3 3 14 14 14 26 26 26 3 3 3 6 6 6 26 26 26 5 5 5 12 12 12 18 18 18 5 5 5 11 11 11 18 18 18 5 5 5 11 11 11 12 12 12 4 4 4 16 16 16 19 19 19 4 4 4 8 8 8 19 19 19 4 4 4 8 8 8 16 16 16 7 7 7 17 17 17 27 27 27 7 7 7 13 13 13 27 27 27 4 4 4 28 28 28 29 29 29 3 3 3 30 30 30 31 31 31 1 1 1 6 6 6 22 22 22 1 1 1 6 6 6 15 15 15 8 8 8 10 10 10 34 34 34 5 5 5 35 35 35 36 36 36 7 7 7 39 39 39 40 40 40 8 8 8 41 41 41 42 42 42 16 16 16 49 49 49 50 50 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 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 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 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 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 11 11 11 21 21 21 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 18 8 8 8 8 8 8 8 8 8 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 6 15 22 17 20 51 7 9 25 7 9 25 7 9 25 6 14 26 6 14 26 6 14 26 13 30 31 13 30 31 13 30 31 8 16 19 8 16 19 8 16 19 12 28 29 12 28 29 12 28 29 11 12 18 11 12 18 11 12 18 15 35 36 15 35 36 15 35 36 1 15 22 1 15 22 1 15 22 9 32 33 9 32 33 9 32 33 43 44 45 43 44 45 43 44 45 13 17 27 13 17 27 13 17 27 20 39 40 20 39 40 20 39 40 46 47 48 46 47 48 46 47 48 10 23 34 10 23 34 10 23 34 21 41 42 21 41 42 21 41 42 6 32 33 6 32 33 6 32 33 8 23 34 8 23 34 8 23 34 14 37 38 14 37 38 14 37 38 52 53 54 52 53 54 52 53 54 55 56 57 55 56 57 55 56 57 11 37 38 11 37 38 11 37 38 21 49 50 21 49 50 21 49 50 2 20 51 2 20 51 2 20 51 2 17 51 2 17 51 2 17 -72.6111 174.7709 54.6085 -55.5787 -177.7483 64.4098 177.2418 -53.1433 62.2824 54.2741 -176.1109 -60.6852 -64.4686 65.1464 -179.4279 58.2241 -178.7458 -58.4489 -179.036 -56.0058 64.291 -60.4774 62.5527 -177.1504 -53.3304 67.8332 -175.952 -174.8077 -53.6441 62.5707 66.2203 -172.6161 -56.4014 -56.0511 -172.7352 66.7589 175.7167 59.0326 -61.4733 58.9468 -57.7373 -178.2432 53.2654 -69.3168 174.0662 -178.0242 59.3936 -57.2235 -61.7123 175.7055 59.0884 176.6739 -59.6657 61.6597 45.5856 169.246 -69.4286 -67.2742 56.3862 177.7115 -161.792 76.7683 -42.5747 -33.9964 -155.4362 85.2209 78.6216 -42.8182 -162.1611 -153.3808 -39.175 82.8794 89.7603 -156.0339 -33.9795 -35.3082 78.8976 -159.048 55.8799 -63.981 177.8332 168.6621 48.8011 -69.3847 -67.0353 173.1037 54.918 -178.1795 -58.1537 63.3762 71.5589 -168.4153 -46.8854 -57.9057 62.1201 -176.35 58.4843 -172.3716 -56.6939 176.203 -54.6529 61.0248 -63.8208 65.3233 -178.999 171.3235 49.4935 -66.5546 54.6786 -67.1514 176.8005 -67.0099 171.1601 55.112 67.9253 -172.893 -52.2977 -171.7595 -52.5778 68.0175 -52.6496 66.532 -172.8727 -57.882 179.4703 59.9905 173.8335 51.1858 -68.294 57.1113 -65.5364 174.9838 56.9434 177.5169 -64.7117 -174.4656 -53.892 63.8793 -58.1374 62.4362 -179.7924 -55.0683 65.7043 -178.0883 67.8007 -171.4267 -55.2193 -176.6615 -55.8889 60.3185 54.6894 179.3493 -63.2434 -66.8116 57.8483 175.2555 177.3876 -57.9525 59.4548 138.4214 17.3026 -99.5674 19.0792 -102.0396 141.0904 -104.3424 134.5388 17.6688 -62.3546 56.943 176.6931 64.3258 -176.3766 -56.6266 -178.562 -59.2644 60.4857 -68.1822 52.9286 172.0027 169.4126 -69.4765 49.5976 51.6654 172.7762 -68.1497 8.8368 127.4614 -112.3417 130.4585 -110.9169 9.28 -110.0283 8.5962 128.7932 -55.6193 64.9276 -176.9597 65.8756 -173.5774 -55.4648 -178.4106 -57.8636 60.2491 -175.3213 -55.9888 63.9567 63.7304 -176.9371 -56.9915 -52.2492 67.0833 -172.9712 176.7596 54.3776 -65.0964 54.6787 -67.7034 172.8226 -61.3986 176.2194 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.22349999999983 AuxInfo=1/0/N:23,19,18,22,20,9,14,16,12,15,10,17,13,21,3,4,5,8,7,6,11,2,1/rA:59OOCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s7;s4;s3;s1s6;s6s9;s8s10;s5;s11s14;s7;s8;s6;s7;s16;s2s17s20;s11;s13;s3;s4;s5;s8;s9;s9;s10;s10;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5926118 0.1416817 0.1255474 -9.89482 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0.09715 -0.08806 -0.01350 -0.07638 -0.18257 -0.03426 -0.02684 -0.10804 0.00592 0.06600 -0.11940 0.17845 0.08578 -0.16498 -0.20087 0.03708 -0.49833 -0.01037 -0.00343 0.00486 -0.00711 -0.01032 -0.04104 0.01419 0.01959 -0.00307 0.00139 -0.02510 0.01298 -0.01390 -0.00953 0.01004 0.01278 0.02304 -0.00970 0.02076 0.01159 -0.00695 -0.00065 0.01494 0.00029 0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00006 0.00005 -0.00005 0.00002 0.00003 0.00001 -0.00011 -0.00003 0.00004 -0.00004 0.00012 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00004 0.13788 -0.01360 0.02262 0.03911 0.02245 -0.01832 0.05461 -0.02099 -0.02904 0.00208 -0.02872 0.05676 -0.01712 0.01537 0.06513 -0.06615 -0.01642 0.02166 0.05088 -0.02861 -0.01807 -0.05563 0.17149 -0.02728 0.01899 -0.02302 -0.00623 0.02832 -0.01097 -0.01110 0.01746 0.02834 -0.01324 -0.03747 0.01646 0.02149 -0.00639 0.02430 -0.01372 0.00351 0.03540 0.03223 -0.00299 -0.03034 -0.00637 0.03204 0.00949 0.00414 0.02174 -0.01950 0.01639 0.03946 0.01209 0.00115 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-0.03986 0.05229 -0.01036 -0.04679 -0.07207 -0.08231 0.05470 0.11423 -0.17096 -0.10104 0.15325 -0.10468 0.24244 -0.12858 0.09479 -0.16361 0.00079 0.42847 -0.18264 -0.10189 -0.06734 -0.10281 -0.17720 -0.04702 -0.07927 -0.25833 0.19731 0.01710 -0.07137 0.07763 0.35814 0.17259 -0.03012 0.06327 0.08514 -0.16311 0.08725 0.31198 0.19284 -0.27845 -0.23959 -0.01008 -0.31998 0.17015 -0.20898 0.16386 0.06131 0.23317 0.05139 -0.08419 -0.47060 0.13366 -0.08694 0.29529 0.25383 -0.00758 0.14131 0.16064 0.10445 0.13535 -0.30880 -0.13512 0.10981 0.21478 0.02989 -0.04333 -0.01304 0.04421 0.19122 -0.07009 -0.01580 0.00448 -0.03012 0.01622 0.18701 0.00258 0.18270 0.01636 0.06400 -0.10210 -0.16336 0.08190 0.50179 0.05720 0.00230 0.00153 -0.00178 0.00176 -0.00311 -0.00183 -0.00740 -0.00173 -0.00379 0.00061 0.00022 0.00067 -0.00131 0.00182 0.00284 -0.00053 0.00118 0.00024 0.00062 -0.00097 -0.00029 -0.02517 -0.00085 0.00061 -0.00001 0.00008 0.00014 -0.00016 0.00006 0.00072 -0.00015 0.00036 0.00016 0.00008 0.00003 -0.00070 0.00001 0.00004 0.00015 0.00129 0.00006 0.00001 0.00005 0.00007 0.00004 -0.00002 0.00003 0.01225 -0.00559 0.00686 0.01224 0.00624 -0.00424 0.01954 -0.01037 -0.00850 0.00071 -0.01103 0.02412 -0.00688 0.00862 0.03859 -0.03124 -0.00758 0.01319 0.02861 -0.01759 -0.01353 -0.03601 0.11150 -0.01816 0.01358 -0.01792 -0.00324 0.01768 -0.00606 -0.00992 0.01342 0.02161 -0.01038 -0.02947 0.01360 0.01482 0.00065 0.02011 -0.00693 -0.00036 0.01791 0.02827 0.00544 -0.02057 -0.02098 0.02999 0.01220 0.00273 0.01968 -0.03279 0.00620 0.03624 0.00268 -0.00121 0.02736 0.02955 0.01752 0.06591 -0.01317 -0.08710 0.00751 0.00968 0.03902 0.00956 -0.00082 0.08617 1.03582 -0.03333 -0.17435 -0.06878 0.08832 -0.06741 -0.21334 -0.27739 -0.15832 -0.08928 -0.42246 0.25263 -0.24467 -0.22812 0.19745 -0.22128 -0.15563 0.43735 -0.15408 0.01902 0.31108 0.07374 -0.07692 -0.00792 0.09995 0.14979 -0.01298 -0.47604 -0.11944 0.32821 0.03897 0.29823 -0.08494 -0.29335 -0.06103 -0.50545 0.12605 0.12343 -0.21125 0.02956 0.19370 0.14805 0.07710 0.03280 0.02486 0.19020 -0.04654 -0.02230 0.08523 -0.24422 -0.03575 0.09106 -0.17946 0.14118 0.09302 -0.06583 0.18572 -0.11359 -0.16189 -0.10699 -0.03023 -0.17857 0.03368 0.13290 0.20009 0.12860 -0.13173 -0.16704 0.17974 0.08372 0.06408 0.11877 0.00513 -0.23183 -0.04084 0.08935 -0.14697 0.01649 -0.09973 0.05035 0.09626 -0.22522 0.13272 -0.16031 0.12564 0.20441 0.01792 0.28413 -0.10737 -0.02742 -0.01923 -0.07038 0.29592 0.01446 0.20629 0.17890 -0.31332 0.04997 -0.21501 0.06964 0.02286 -0.14777 -0.14047 -0.06063 0.00019 0.04730 -0.06922 0.07767 0.02857 -0.13028 -0.06935 0.04178 0.04502 -0.08472 -0.10288 -0.00279 0.08536 -0.16494 0.08500 -0.34745 0.60322 -0.15515 -1.02138 0.34178 0.42387 0.19903 0.32235 0.75844 0.21380 0.24150 0.74226 -0.82809 -0.63783 0.51721 -0.12749 -0.61770 -0.26969 0.17602 0.08911 -0.06004 0.07110 -0.10243 -0.11877 -0.02141 0.21097 0.08982 -0.07147 0.13962 -0.13031 -0.04545 0.05764 0.05637 -0.01941 0.23964 0.06386 -0.00182 0.07341 0.11809 0.07249 0.05470 0.19488 -0.00945 0.01577 0.03379 0.07346 0.01607 0.11375 -0.16286 -0.00564 -0.04651 -0.00264 0.19667 -0.04761 0.16279 -0.20497 0.04487 -0.25291 -0.10193 0.09409 0.18291 -0.21083 -0.15293 0.07005 0.18727 -0.31047 0.07815 -0.07038 -0.31822 -0.03237 -0.02344 -0.01270 -0.00052 0.00857 -0.00848 -0.01114 -0.03102 -0.00041 -0.02014 0.00442 0.00467 0.01230 -0.01526 0.00252 0.03394 -0.00765 -0.03650 -0.02068 0.00787 -0.00248 0.02473 -0.01272 -0.00004 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 59 H 1S 2S 1 0.2251 0.6297 -1.3965 1.5484 -163.7492 -140.5646 -142.4845 14.5628 0.7092 -0.2568 -14.8164 8.3682 6.4483 14.5628 0.7092 -0.2568 29.7311 -21.5377 -5.3140 -28.2761 48.8703 -42.5028 2.7508 -0.0992 4.0130 4.2590 -9687.8569 -2065.5395 -789.4005 551.0118 -13.2579 4.0638 -10.3480 -36.9180 -7.7156 -1766.6672 -1610.9240 -469.8696 -13.8236 -28.4662 -16.1427 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.22349999999983 AuxInfo=1/0/N:23,19,18,22,20,9,14,16,12,15,10,17,13,21,3,4,5,8,7,6,11,2,1/rA:59OOCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s7;s4;s3;s1s6;s6s9;s8s10;s5;s11s14;s7;s8;s6;s7;s16;s2s17s20;s11;s13;s3;s4;s5;s8;s9;s9;s10;s10;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5746020 0.1379427 0.1229596 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= 285 286 287 287 287 MxSgAt= 59 MxSgA2= 59. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F 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= 22155 NPrTT= 109402 LenC2= 19729 LenP2D= 61762. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 7.01D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 291 291 291 291 291 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -970.345725840048 -970.505997132523 -0.160271292475 -970.943003288006 -0.437006155483 -970.949575712590 -0.006572424584 -970.954955232285 -0.005379519695 -970.955134924024 -0.000179691739 -970.955155702541 -0.000020778517 -970.954886311073 0.000269391468 -970.954896500811 -0.000010189738 -970.954896101642 0.000000399169 -970.954896781213 -0.000000679570 -970.954896786038 -0.000000004826 -970.954896786602 -0.000000000564 -970.954896786588 0.000000000015 -970.954896786674 -0.000000000086 -970.954896787 15 9.665837904311e+02 -6.712005117609e+03 2.547801835262e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295904 IEndB= 295904 NGot= 939524096 MDV= 939336339 LenX= 939336339 LenY= 939244694 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. 8.85502231e-02 2.47758696e-01 -5.49419387e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 8 8 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 1 1 1 1 -0.023401311 0.003215169 0.015652327 0.016017592 -0.016932553 0.009309308 -0.002891434 0.002439209 -0.007760637 0.001503443 -0.000090300 0.005404781 0.000662040 -0.002458532 0.005849892 -0.000681991 0.005035874 -0.011730066 0.000004868 -0.003203633 -0.011098007 -0.000840465 0.003696162 0.004960975 0.001523132 -0.006951152 0.000095403 -0.000650574 0.000369878 0.008535567 0.002079573 0.001689646 -0.002138203 -0.003140229 -0.002302555 -0.001713792 -0.001727566 0.004486076 -0.004173340 0.004137700 0.006723799 -0.000664770 -0.003990008 0.005743269 0.001834373 -0.003778846 -0.005851749 0.001453463 -0.002449427 -0.001052456 -0.004119371 0.002041474 0.008595049 0.004963214 0.002625342 0.001542324 0.002976975 0.000353364 -0.002978005 -0.002465781 0.003745867 -0.002045005 0.006800458 -0.000077296 0.003149534 -0.005917817 0.003283703 0.000863909 0.005192257 -0.000543600 0.003235352 -0.007380738 0.000205209 0.001227480 0.001913083 0.000037415 -0.001750634 0.004022148 -0.001294787 -0.000180520 0.002114499 -0.001126249 0.000054577 -0.001612669 -0.001077102 0.000083972 -0.000457222 0.001261654 -0.001546297 -0.003760456 -0.000362837 0.001128523 0.001436553 0.000894143 0.001662828 -0.001456745 -0.001032942 -0.004237432 0.001423724 -0.000218674 0.000642489 -0.004456879 0.001031586 0.002772774 -0.001017865 0.001255781 -0.000742130 0.002690847 0.000746918 -0.002635063 -0.001689385 -0.000607258 -0.000305831 -0.003818761 -0.000822256 0.002015649 -0.002542191 0.000949030 0.000107892 0.000431609 0.001989385 -0.000259989 -0.002974060 0.000964702 -0.001824589 -0.001315800 -0.002113740 -0.006785312 0.001407339 0.002616875 -0.002194401 0.002736804 -0.001647212 0.001793302 0.001645050 -0.001383373 -0.005417236 0.001346544 0.002719141 -0.000585176 0.002492801 -0.001421411 0.002403708 0.004018069 0.000516409 0.003687523 -0.001685060 0.000448013 0.001223318 -0.001431352 -0.008724637 0.000839149 -0.001954912 0.001962708 -0.008125995 0.000142523 -0.003877912 0.003009960 0.000831206 0.004606643 0.002184897 -0.005373069 0.005256216 0.002442225 0.002097531 -0.000404547 -0.000834195 -0.008103739 -0.004149112 0.005016853 0.002555683 0.000854864 -0.016857678 -0.000992897 0.008142004 0.015066047 -0.002529425 0.023401311 0.004735856 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -970.967670624062 -970.967711433234 -0.000040809172 -970.967712207464 -0.000000774230 -970.967649413309 0.000062794154 -970.967658320908 -0.000008907598 -970.967657827734 0.000000493174 -970.967658481548 -0.000000653814 -970.967658482517 -0.000000000969 -970.967658482634 -0.000000000117 -970.967658482732 -0.000000000097 -970.967658483 10 9.657444396814e+02 -6.663569631956e+03 2.524036881300e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295904 IEndB= 295904 NGot= 939524096 MDV= 939336339 LenX= 939336339 LenY= 939244694 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.748872 -18.747352 -9.948779 -9.940262 -9.906011 -9.899824 -9.896476 -9.895966 -9.893592 -9.890454 -9.889781 -9.887801 -9.886558 -9.886391 -9.885349 -9.884188 -9.884022 -9.883508 -9.882603 -9.881847 -9.880336 -9.876152 -9.870491 -0.915313 -0.915168 -0.782103 -0.762548 -0.721456 -0.715907 -0.687657 -0.677301 -0.655649 -0.651442 -0.640230 -0.610839 -0.604062 -0.597910 -0.572150 -0.557870 -0.536385 -0.532488 -0.501475 -0.495898 -0.488166 -0.472256 -0.466060 -0.443474 -0.434820 -0.422428 -0.417929 -0.404414 -0.400854 -0.399498 -0.387400 -0.383222 -0.377640 -0.373652 -0.365413 -0.361308 -0.355119 -0.352642 -0.345417 -0.343998 -0.339144 -0.327493 -0.324986 -0.323220 -0.314725 -0.309826 -0.307924 -0.305209 -0.301907 -0.300607 -0.295316 -0.289974 -0.289236 -0.286829 -0.279117 -0.276085 -0.268038 -0.264500 -0.261540 -0.257370 -0.253509 -0.251574 -0.236176 -0.228723 -0.208390 -0.204200 0.040795 0.047366 0.069163 0.075411 0.079943 0.083114 0.086113 0.091831 0.097485 0.098403 0.107895 0.111067 0.112722 0.116398 0.118678 0.121891 0.127224 0.129079 0.133332 0.136238 0.139459 0.140443 0.142729 0.147302 0.150942 0.157298 0.159701 0.161988 0.163193 0.167861 0.169503 0.175542 0.178055 0.181484 0.186502 0.188410 0.192727 0.194663 0.199468 0.202375 0.206185 0.207760 0.212653 0.217925 0.219477 0.223180 0.227664 0.233174 0.234880 0.238440 0.244210 0.247268 0.250555 0.253660 0.259260 0.267357 0.269167 0.279742 0.281323 0.285668 0.297088 0.304089 0.306446 0.314415 0.318538 0.321646 0.326025 0.330467 0.338230 0.349454 0.350480 0.357115 0.359927 0.364299 0.367958 0.375479 0.380331 0.387657 0.389096 0.395051 0.399229 0.408534 0.415963 0.425022 0.434298 0.438767 0.446632 0.449830 0.454245 0.457230 0.463543 0.471775 0.477447 0.483612 0.490716 0.499647 0.503402 0.518484 0.522711 0.528799 0.543677 0.544468 0.552589 0.559094 0.567396 0.574610 0.586398 0.589373 0.606747 0.615150 0.620709 0.624092 0.628352 0.649074 0.657373 0.669915 0.682317 0.695955 0.733525 0.744074 0.787156 0.799407 0.817419 0.824607 0.841806 0.857991 0.861206 0.873504 0.880923 0.897395 0.904237 0.918637 0.921816 0.935846 0.939108 0.962095 0.965361 0.978172 0.981647 0.984215 1.002859 1.008575 1.020040 1.033682 1.042446 1.047919 1.066007 1.070302 1.077487 1.084765 1.092391 1.099829 1.105222 1.119547 1.120103 1.129216 1.136103 1.137365 1.151034 1.158446 1.166632 1.184834 1.187690 1.196126 1.205700 1.219235 1.222518 1.231793 1.237464 1.253717 1.272377 1.286571 1.294732 1.309079 1.311604 1.334866 1.362220 1.364280 1.386074 1.427950 1.456148 1.467166 1.481839 1.512518 1.574063 1.602677 1.655902 1.699100 1.791590 1.810327 22.432258 22.514300 22.566353 22.591846 22.599855 22.623752 22.635346 22.642109 22.655412 22.674237 22.677175 22.682886 22.694835 22.704231 22.718609 22.720519 22.726665 22.749936 22.766459 22.786795 22.809839 41.547168 41.581201 29.118177 29.117538 15.960872 15.960237 15.959197 15.958031 15.957867 15.958005 15.957684 15.956660 15.956232 15.956800 15.956865 15.955598 15.956652 15.957383 15.955382 15.956333 15.956308 15.956693 15.956509 15.955411 15.955731 2.520429 2.489081 1.285406 1.344566 1.389945 1.349670 1.384710 1.501074 1.425031 1.433769 1.423703 1.347248 1.428199 1.421725 1.393612 1.404336 1.411591 1.383777 1.341868 1.411064 1.279351 1.161991 1.332462 1.490850 1.191723 0.950367 1.137730 1.044259 1.063664 1.057696 1.060514 1.076172 1.181295 1.149933 1.115161 1.052497 1.123851 1.129115 1.122640 1.115959 1.088052 1.231832 1.095193 1.161424 1.315738 1.303918 1.242747 1.251666 1.266708 1.518828 1.320509 1.316237 1.465258 1.284620 1.326147 1.364467 1.426103 1.414909 1.264902 1.225107 1.498527 1.683382 1.693737 1.529099 2.172745 2.146163 1.358137 1.438100 1.149276 1.153715 1.139240 1.150077 1.247652 1.135297 1.116864 1.091247 1.106309 1.225273 1.126505 1.175605 1.318229 1.234276 1.053458 1.107325 1.221193 1.139675 1.219614 1.147340 1.130938 1.319484 1.253864 1.431778 1.383764 1.229628 1.347644 1.276484 1.280464 1.325855 1.174979 1.342097 1.203752 1.326602 1.351949 1.345932 1.391602 1.445547 1.467905 1.439803 1.456350 1.271356 1.306611 1.448382 1.247650 1.319752 1.383305 1.415837 1.332697 1.415939 1.548837 1.558871 1.512870 1.703975 1.609676 1.626525 1.633595 1.440452 1.628903 1.607866 1.574499 1.511090 1.648545 1.609225 1.771419 1.705691 1.365704 1.712012 1.712443 1.889963 1.532631 1.886938 1.909290 1.946735 1.910626 1.998828 1.914873 2.260230 2.026691 2.093309 2.670991 2.369987 2.395894 2.459926 2.434990 1.971351 2.033044 2.319516 1.995895 2.111552 1.971141 2.352352 2.117963 2.112313 2.117593 1.966284 2.310321 2.334406 1.957739 2.168139 2.022808 2.111394 2.038604 2.108973 2.133898 1.968843 1.949984 2.086165 2.039101 2.028122 2.186587 2.165717 2.047497 2.041350 2.112971 2.248944 2.245351 2.255527 2.036229 2.270332 2.620350 2.419550 2.263270 2.902518 2.799656 2.664061 2.718478 2.730110 2.800416 2.834290 2.932176 2.954082 2.712208 2.905287 3.028298 2.992152 2.910780 2.870862 2.837005 2.838167 3.046447 2.996823 2.886889 2.867865 2.867089 2.718514 2.737778 2.718057 2.764092 2.906099 2.763570 2.696402 2.760483 2.707807 2.801818 2.735477 2.741149 2.732164 2.689473 2.753338 2.812172 2.852805 2.790372 2.797122 2.793005 2.863915 2.821272 2.712130 2.835215 2.811901 2.773412 2.783244 2.798825 2.841429 2.930985 2.865529 2.976738 2.961086 3.042985 3.063132 3.047708 3.330662 3.250755 3.185546 3.472400 3.375976 4.731327 5.131318 57.421678 57.419103 57.412923 57.412416 57.410305 57.408834 57.408829 57.403239 57.399404 57.388849 57.396549 57.385551 57.390067 57.396003 57.382398 57.388866 57.384044 57.395513 57.402495 57.395347 57.405175 105.846485 105.844341 9.657444396814D+02 PT8101.900S 2018-01-30T06:55:39.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S 1.13229 0.85945 0.94129 0.91746 1.19792 1.03290 1.23483 0.43834 0.23895 0.45348 1.13230 0.85949 0.94203 0.90931 1.02603 1.13426 1.30059 0.27589 0.35820 0.49984 1.17428 0.81388 0.71711 0.58632 0.87108 0.86517 0.89405 0.02548 0.04182 0.07751 1.17434 0.81390 0.71602 0.61974 0.86412 0.86250 0.88483 0.01019 0.04905 0.16845 1.17433 0.81388 0.71563 0.63027 0.87685 0.85250 0.88775 0.07746 0.03173 0.15976 1.17434 0.81382 0.71895 0.52254 0.85798 0.86759 0.85902 -0.08394 -0.01524 -0.10564 1.17434 0.81381 0.71320 0.58239 0.86368 0.85947 0.85442 -0.03394 -0.07753 -0.20732 1.17433 0.81396 0.71741 0.60403 0.85887 0.86849 0.88820 -0.00432 0.04106 0.14526 1.17424 0.81407 0.71598 0.67619 0.86694 0.89010 0.91577 0.08807 0.18674 0.20993 1.17427 0.81405 0.71891 0.67714 0.87488 0.89162 0.90246 0.10851 0.19332 0.23920 1.17450 0.81376 0.74260 0.50733 0.81234 0.86963 0.81898 -0.00861 0.07322 -0.05755 1.17427 0.81406 0.71866 0.67504 0.87060 0.89240 0.90718 0.12497 0.15425 0.22399 1.17430 0.81401 0.71849 0.57710 0.86540 0.86092 0.89490 0.03071 -0.00721 0.11674 1.17425 0.81416 0.72033 0.64342 0.85664 0.89994 0.91808 0.09198 0.18465 0.25637 1.17427 0.81411 0.72183 0.64002 0.88722 0.85165 0.93267 0.14243 0.09029 0.25174 1.17427 0.81410 0.71889 0.66438 0.87292 0.89665 0.89994 0.08556 0.17928 0.23927 1.17425 0.81406 0.71969 0.66464 0.87976 0.89315 0.90754 0.17130 0.14632 0.19662 1.17419 0.81420 0.72170 0.71453 0.93231 0.92412 0.87386 0.24763 0.27340 0.15338 1.17417 0.81417 0.71849 0.75061 0.93033 0.92544 0.88064 0.26202 0.26268 0.16896 1.17425 0.81414 0.72179 0.63636 0.87407 0.87864 0.92394 0.08468 0.13709 0.22083 1.17445 0.81404 0.74334 0.53930 0.73078 0.90931 0.90316 0.01609 0.08886 0.16171 1.17421 0.81420 0.72689 0.70699 0.92724 0.91903 0.88714 0.27600 0.23574 0.16873 1.17421 0.81423 0.72394 0.71915 0.91796 0.89094 0.91543 0.22568 0.18441 0.24205 0.51626 0.24979 0.51444 0.26812 0.51502 0.25720 0.51379 0.27777 0.51768 0.25835 0.51777 0.26430 0.51575 0.27190 0.51781 0.26540 0.51752 0.26203 0.51792 0.28761 0.51582 0.26411 0.51904 0.26296 0.51761 0.25838 0.50987 0.24878 0.51827 0.26141 0.51654 0.27046 0.51732 0.26646 0.51773 0.28264 0.51236 0.26426 0.51687 0.27572 0.51872 0.26011 0.51332 0.22671 0.51665 0.25748 0.51664 0.24892 0.51780 0.26084 0.51141 0.26118 0.51368 0.27406 0.51907 0.27870 0.51743 0.26206 0.51129 0.24320 0.51549 0.26088 0.51774 0.26094 0.51570 0.26784 0.51530 0.26307 0.50032 0.17893 0.50013 0.17132 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 O O 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 H H H H -0.446895 -0.437948 -0.066701 -0.163149 -0.220165 0.390561 0.457475 -0.107293 -0.538039 -0.594364 0.253804 -0.555439 -0.045351 -0.559830 -0.506232 -0.545257 -0.567335 -0.829329 -0.887525 -0.465774 -0.081037 -0.836166 -0.808016 0.233959 0.217437 0.227779 0.208439 0.223965 0.217932 0.212350 0.216790 0.220451 0.194468 0.220066 0.218000 0.224007 0.241344 0.220316 0.212994 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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 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 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0.26834 0.51295 0.28756 0.51682 0.26863 0.51627 0.26944 0.51479 0.29257 0.51795 0.25890 0.51725 0.26486 0.51569 0.26307 0.51127 0.24589 0.51601 0.27215 0.51426 0.27999 0.51679 0.27002 0.51639 0.28473 0.51227 0.26589 0.51111 0.27379 0.51512 0.27050 0.51336 0.24596 0.51255 0.26532 0.51376 0.25738 0.51416 0.26346 0.51290 0.26556 0.51327 0.27536 0.51715 0.30491 0.51216 0.27426 0.50894 0.24908 0.51125 0.26441 0.51331 0.26461 0.51069 0.27928 0.51098 0.27164 0.49167 0.18647 0.49128 0.18151 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 O O 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 H H H H -0.456250 -0.443574 -0.107302 -0.113269 -0.193811 0.389082 0.417087 -0.076282 -0.542386 -0.560177 0.222876 -0.538111 -0.054216 -0.548029 -0.489678 -0.538361 -0.560521 -0.797600 -0.869551 -0.444444 -0.056662 -0.817373 -0.792102 0.240101 0.186422 0.212362 0.183215 0.223924 0.214194 0.199490 0.214547 0.214288 0.192638 0.223152 0.217895 0.221234 0.242832 0.211834 0.205752 0.213192 0.198880 0.221838 0.215100 0.214383 0.240678 0.222129 0.228862 0.222378 0.221544 0.211377 0.177939 0.213576 0.241981 0.224348 0.222078 0.210038 0.217377 0.321864 0.327212 0.00000 2.40419037e-03 2.92045890e-01 -6.17072355e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0061 0.7423 -1.5684 1.7352 -168.1723 -139.9257 -142.1561 13.8092 1.9936 0.0561 -18.0876 10.1590 7.9286 13.8092 1.9936 0.0561 10.4448 -20.7148 -4.6439 -27.2052 54.0505 -47.4861 4.1815 1.7714 1.7809 -7.6739 -10183.8050 -2077.7460 -852.5166 556.2298 32.9424 10.7047 0.8224 -2.6017 -1.8335 -1777.4452 -1631.9306 -486.1632 -22.6921 0.7543 -18.4909 0 -970.9676585 8.063E-9 4.761E-5 -13.4476672,7.5529482,5.8947191,10.2668288,1.4822198,0.0417341 C01 [X(C21H36O2)] 0.0024042 0.2920459 -0.6170724 @ 0.000196979 0.000061957 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-0.000008021 -0.000022987 -0.000024897 0.000027259 0.000013121 -0.000001989 -0.000007235 -0.000008838 -0.000021816 0.000014443 0.000007722 -0.000010201 0.000001762 0.000006400 0.000008229 0.000018654 -0.000004539 0.000001168 -0.000015070 0.000013898 0.000015578 -0.000026207 -0.000005564 0.000023792 0.000005350 -0.000028708 0.000004621 -0.000012060 -0.000004222 -0.000006652 0.000001170 -0.000021530 -0.000034734 -0.000016040 0.000013513 0.000005368 0.000012343 0.000002476 0.000025217 -0.000008498 0.000029786 -0.000020521 -0.000030206 -0.000008804 0.000023267 -0.000010463 -0.000023043 0.000014451 -0.000002498 -0.000026234 0.000024144 -0.000012044 -0.000001152 -0.000006961 -0.000007123 0.000011695 0.000002491 0.000032071 -0.000005528 -0.000020581 0.000032665 -0.000015900 0.000005009 0.000020680 0.000026026 0.000025943 0.000000277 0.000001638 -0.000007157 0.000020041 0.000014677 0.000004690 -0.000000004 0.000015550 -0.000008986 -0.000003403 0.000001734 -0.000011215 -0.000003730 0.000000193 0.000022717 -0.000020970 0.000014598 -0.000017648 -0.000008346 -0.000003311 -0.000007054 -0.000014415 -0.000011139 0.000007583 0.000000805 -0.000001401 -0.000025336 -0.000009062 0.000082179 -0.000025949 284.22349999999983 AuxInfo=1/0/N:23,19,18,22,20,9,14,16,12,15,10,17,13,21,3,4,5,8,7,6,11,2,1/rA:59OOCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s7;s4;s3;s1s6;s6s9;s8s10;s5;s11s14;s7;s8;s6;s7;s16;s2s17s20;s11;s13;s3;s4;s5;s8;s9;s9;s10;s10;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000246207 EM64L-G09RevD.01 30-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 171 C1[X(C21H36O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 284.22349999999983 0 1 AuxInfo=1/0/N:23,19,18,22,20,9,14,16,12,15,10,17,13,21,3,4,5,8,7,6,11,2,1/rA:59OOCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s7;s4;s3;s1s6;s6s9;s8s10;s5;s11s14;s7;s8;s6;s7;s16;s2s17s20;s11;s13;s3;s4;s5;s8;s9;s9;s10;s10;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23433.inp" -scrdir="/scratch/" chk=000246207-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 000246207 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 16 16 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 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000262 0.000050 0.017460 0.004712 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.413476e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2202.8206426808 302 696 302 89 89 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F C21H36O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.22349999999983 AuxInfo=1/0/N:23,19,18,22,20,9,14,16,12,15,10,17,13,21,3,4,5,8,7,6,11,2,1/rA:59OOCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s7;s4;s3;s1s6;s6s9;s8s10;s5;s11s14;s7;s8;s6;s7;s16;s2s17s20;s11;s13;s3;s4;s5;s8;s9;s9;s10;s10;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5746020 0.1379427 0.1229596 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= 22155 NPrTT= 109402 LenC2= 19729 LenP2D= 61762. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 7.01D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 291 291 291 291 291 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -970.386095100731 -970.538903924949 -0.152808824218 -970.954271388219 -0.415367463269 -970.960954625381 -0.006683237162 -970.967485123652 -0.006530498271 -970.967712729513 -0.000227605861 -970.967732611819 -0.000019882307 -970.967624546698 0.000108065121 -970.967634271988 -0.000009725290 -970.967633523973 0.000000748015 -970.967634646543 -0.000001122570 -970.967634658045 -0.000000011502 -970.967634658389 -0.000000000343 -970.967634658392 -0.000000000003 -970.967634658446 -0.000000000054 -970.967634658 15 9.657445597844e+02 -6.663569762447e+03 2.524036925323e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 296416 IEndB= 296416 NGot= 939524096 MDV= 939335827 LenX= 939335827 LenY= 939244182 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 59. Will process 60 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523200 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 180 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 180 NMatS0= 180 NMatT0= 0 NMatD0= 180 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 180 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 177 vectors produced by pass 0 Test12= 1.90D-14 1.00D-09 XBig12= 2.05D+02 2.65D+00. AX will form 177 AO Fock derivatives at one time. 177 vectors produced by pass 1 Test12= 1.90D-14 1.00D-09 XBig12= 1.82D+01 3.19D-01. 177 vectors produced by pass 2 Test12= 1.90D-14 1.00D-09 XBig12= 3.66D-02 9.92D-03. 177 vectors produced by pass 3 Test12= 1.90D-14 1.00D-09 XBig12= 1.01D-05 1.47D-04. 72 vectors produced by pass 4 Test12= 1.90D-14 1.00D-09 XBig12= 6.76D-10 1.69D-06. 3 vectors produced by pass 5 Test12= 1.90D-14 1.00D-09 XBig12= 4.08D-14 1.65D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 783 with 180 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 221.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 266.640 2.041 216.490 0.296 -1.174 181.218 367.001 2.735 355.765 -1.571 -3.396 344.228 (Enter /mnt/data/applications/G09/g09/l716.exe) PT13287S 2018-01-30T07:51:23.000+01:00 -18.74887 -18.74735 -9.94878 -9.94026 -9.90601 -9.89982 -9.89647 -9.89596 -9.89359 -9.89045 -9.88978 -9.88780 -9.88655 -9.88639 -9.88535 -9.88419 -9.88402 -9.88351 -9.88260 -9.88185 -9.88034 -9.87615 -9.87049 -0.91531 -0.91517 -0.78210 -0.76255 -0.72146 -0.71591 -0.68766 -0.67730 -0.65565 -0.65144 -0.64023 -0.61084 -0.60406 -0.59791 -0.57215 -0.55787 -0.53638 -0.53249 -0.50147 -0.49590 -0.48817 -0.47226 -0.46606 -0.44347 -0.43482 -0.42243 -0.41793 -0.40441 -0.40085 -0.39950 -0.38740 -0.38322 -0.37764 -0.37365 -0.36541 -0.36131 -0.35512 -0.35264 -0.34542 -0.34400 -0.33914 -0.32749 -0.32499 -0.32322 -0.31472 -0.30983 -0.30792 -0.30521 -0.30191 -0.30061 -0.29532 -0.28997 -0.28924 -0.28683 -0.27912 -0.27608 -0.26804 -0.26450 -0.26154 -0.25737 -0.25351 -0.25157 -0.23618 -0.22872 -0.20839 -0.20420 0.04080 0.04737 0.06917 0.07541 0.07994 0.08311 0.08611 0.09183 0.09749 0.09841 0.10790 0.11107 0.11272 0.11640 0.11868 0.12189 0.12722 0.12908 0.13333 0.13624 0.13946 0.14044 0.14273 0.14730 0.15094 0.15730 0.15970 0.16199 0.16319 0.16786 0.16951 0.17554 0.17806 0.18149 0.18650 0.18841 0.19273 0.19466 0.19947 0.20238 0.20619 0.20776 0.21265 0.21793 0.21948 0.22318 0.22766 0.23318 0.23488 0.23844 0.24421 0.24727 0.25056 0.25366 0.25926 0.26736 0.26917 0.27974 0.28132 0.28567 0.29709 0.30409 0.30645 0.31442 0.31854 0.32165 0.32603 0.33047 0.33823 0.34946 0.35048 0.35712 0.35993 0.36430 0.36796 0.37548 0.38033 0.38766 0.38910 0.39505 0.39923 0.40854 0.41596 0.42502 0.43430 0.43877 0.44663 0.44983 0.45425 0.45723 0.46355 0.47178 0.47745 0.48361 0.49072 0.49965 0.50341 0.51849 0.52272 0.52880 0.54368 0.54447 0.55259 0.55909 0.56740 0.57461 0.58640 0.58938 0.60675 0.61515 0.62072 0.62409 0.62835 0.64908 0.65738 0.66992 0.68232 0.69596 0.73353 0.74407 0.78716 0.79941 0.81742 0.82461 0.84181 0.85799 0.86121 0.87350 0.88093 0.89739 0.90424 0.91864 0.92182 0.93585 0.93911 0.96210 0.96536 0.97817 0.98165 0.98422 1.00286 1.00857 1.02004 1.03368 1.04244 1.04792 1.06601 1.07030 1.07749 1.08477 1.09239 1.09983 1.10522 1.11955 1.12010 1.12922 1.13611 1.13737 1.15103 1.15845 1.16663 1.18483 1.18769 1.19613 1.20570 1.21923 1.22252 1.23179 1.23746 1.25372 1.27238 1.28657 1.29473 1.30908 1.31160 1.33487 1.36222 1.36428 1.38607 1.42795 1.45615 1.46717 1.48184 1.51252 1.57406 1.60268 1.65590 1.69910 1.79159 1.81033 22.43226 22.51430 22.56635 22.59185 22.59985 22.62375 22.63535 22.64211 22.65541 22.67424 22.67717 22.68289 22.69484 22.70423 22.71861 22.72052 22.72667 22.74994 22.76646 22.78680 22.80984 41.54717 41.58120 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 O O 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 H H H H -0.456249 -0.443577 -0.107238 -0.113278 -0.193919 0.389158 0.417111 -0.076177 -0.542386 -0.560136 0.222856 -0.538074 -0.054274 -0.548018 -0.489693 -0.538359 -0.560527 -0.797609 -0.869553 -0.444421 -0.056659 -0.817376 -0.792085 0.240075 0.186408 0.212390 0.183180 0.223917 0.214191 0.199478 0.214540 0.214282 0.192635 0.223158 0.217892 0.221230 0.242837 0.211837 0.205739 0.213191 0.198871 0.221828 0.215099 0.214377 0.240676 0.222131 0.228856 0.222372 0.221537 0.211368 0.177928 0.213576 0.241981 0.224349 0.222072 0.210035 0.217372 0.321864 0.327213 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 O O C C C C C C C C C C C C C C C C C C C C C -0.134384 -0.116364 0.132837 0.073131 0.018470 0.389158 0.417111 0.107002 -0.104279 -0.146118 0.222856 -0.131158 0.168884 -0.108896 -0.035019 -0.119429 -0.139828 -0.127457 -0.196194 -0.011516 0.121269 -0.137470 -0.142606 0.00000 7.83096132e-03 2.88813025e-01 -6.18573721e-01 2.66639698e+02 2.04074475e+00 2.16490314e+02 2.96445988e-01 -1.17445219e+00 1.81217580e+02 -13.6226 -1.8698 -0.0011 -0.0008 -0.0004 10.2049 37.5493 57.1744 84.4132 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.4133 56.6719 84.4054 86.7771 109.7544 124.9851 140.2995 179.5529 182.8682 194.8409 200.2307 210.3447 227.6604 241.9555 247.7562 257.8196 272.4376 286.6241 292.0265 294.8151 309.4224 312.5636 320.5376 330.2563 343.5511 364.3356 369.6489 374.3499 384.5104 393.8503 427.1983 440.6196 454.5672 464.7591 472.7407 492.9224 524.4917 529.9554 549.6871 560.0009 571.6302 611.8137 650.4099 686.7732 735.3186 790.1397 796.0568 809.2157 824.3199 842.7928 847.3082 882.4626 886.1461 898.4718 902.1758 920.3250 934.0102 935.8837 944.6354 960.5015 968.0788 984.7388 985.2127 996.7646 999.1571 1007.8615 1017.2395 1033.2911 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