Gaussian 09 GINC-KIMIK2071 CBGUSER 000271337 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 240.21399999999988 0 1 AuxInfo=1/0/N:20,18,19,16,17,14,15,13,10,9,12,11,8,7,6,5,4,3,2,1/rA:58CCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s1s3;s2s4;s1;s2;s7;s8s9;s3;s4;s11;s12;s13;s14;s15;s16;s17;s19;s1;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4197.inp" -scrdir="/scratch/" chk=000271337.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000271337 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 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 1 1 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 1.0078250 1.0078250 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 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 1 1 1 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 2 5 7 21 6 8 22 4 5 11 23 6 12 24 25 26 27 28 9 29 30 10 31 32 10 33 34 35 36 13 37 38 14 39 40 15 41 42 16 43 44 17 45 46 18 47 48 19 49 50 51 52 53 20 54 55 56 57 58 1.5485 1.5388 1.5418 1.1163 1.5388 1.5418 1.1163 1.5519 1.5419 1.5432 1.1209 1.5419 1.5432 1.1209 1.1073 1.1053 1.1073 1.1053 1.5348 1.106 1.1051 1.5348 1.106 1.1051 1.5354 1.1056 1.1068 1.1056 1.1068 1.5344 1.1068 1.1069 1.5342 1.1069 1.1068 1.5345 1.1069 1.1087 1.535 1.1067 1.1085 1.5345 1.107 1.107 1.5272 1.1076 1.1075 1.5352 1.1069 1.1069 1.0956 1.0959 1.0959 1.5272 1.1076 1.1076 1.0959 1.0956 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 5 5 7 1 1 1 6 6 8 4 4 4 5 5 11 3 3 3 6 6 12 1 1 1 3 3 25 2 2 2 4 4 27 1 1 1 9 9 29 2 2 2 10 10 31 7 7 7 10 10 33 8 8 8 9 9 35 3 3 3 13 13 37 4 4 4 14 14 39 11 11 11 15 15 41 12 12 12 16 16 43 13 13 13 17 17 45 14 14 14 18 18 47 15 15 15 19 19 49 16 16 16 51 51 52 17 17 17 20 20 54 19 19 19 56 56 57 1 1 1 1 1 1 2 2 2 2 2 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 5 7 21 7 21 21 6 8 22 8 22 22 5 11 23 11 23 23 6 12 24 12 24 24 3 25 26 25 26 26 4 27 28 27 28 28 9 29 30 29 30 30 10 31 32 31 32 32 10 33 34 33 34 34 9 35 36 35 36 36 13 37 38 37 38 38 14 39 40 39 40 40 15 41 42 41 42 42 16 43 44 43 44 44 17 45 46 45 46 46 18 47 48 47 48 48 19 49 50 49 50 50 51 52 53 52 53 53 20 54 55 54 55 55 56 57 58 57 58 58 110.0424 110.2426 108.6303 110.7197 108.7409 108.4079 110.0429 110.2422 108.6303 110.7201 108.74 108.4083 111.584 111.442 107.67 110.9477 107.2083 107.7627 111.5826 111.4398 107.6734 110.9561 107.2078 107.7545 112.6592 109.7275 109.8761 108.8481 109.8055 105.6818 112.6592 109.7287 109.8755 108.8509 109.8036 105.6803 110.964 110.0768 109.9816 109.7749 109.8885 106.0373 110.9645 110.0769 109.9812 109.7753 109.8885 106.0366 111.3235 109.8897 109.7583 109.93 109.7156 106.0881 111.3235 109.8896 109.7583 109.9299 109.7158 106.0882 112.2349 109.8534 109.4438 110.0698 109.5208 105.4949 112.2398 109.431 109.8439 109.5257 110.0782 105.4988 111.5029 109.8979 109.7304 109.8943 109.908 105.7467 111.5461 109.982 109.8191 109.8159 109.8295 105.6817 111.4522 109.8558 109.8526 109.88 109.882 105.7614 111.7367 109.8493 109.8538 109.712 109.7102 105.8066 111.5032 109.9522 109.9532 109.7826 109.784 105.7028 111.1915 111.5978 111.5957 107.4331 107.4293 107.3661 111.728 109.85 109.8487 109.7084 109.7084 105.8265 111.5996 111.1905 111.5991 107.4304 107.3641 107.4293 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 7 7 7 21 21 21 2 2 2 7 7 7 21 21 21 2 2 2 5 5 5 21 21 21 1 1 1 8 8 8 22 22 22 1 1 1 6 6 6 22 22 22 5 5 5 11 11 11 23 23 23 4 4 4 11 11 11 23 23 23 4 4 4 5 5 5 23 23 23 3 3 3 12 12 12 24 24 24 3 3 3 6 6 6 24 24 24 1 1 1 29 29 29 30 30 30 2 2 2 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 3 3 3 37 37 37 38 38 38 4 4 4 39 39 39 40 40 40 11 11 11 41 41 41 42 42 42 12 12 12 43 43 43 44 44 44 13 13 13 45 45 45 46 46 46 14 14 14 47 47 47 48 48 48 15 15 15 49 49 49 50 50 50 17 17 17 54 54 54 55 55 55 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 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 6 8 22 6 8 22 6 8 22 3 25 26 3 25 26 3 25 26 9 29 30 9 29 30 9 29 30 4 27 28 4 27 28 4 27 28 10 31 32 10 31 32 10 31 32 6 12 24 6 12 24 6 12 24 1 25 26 1 25 26 1 25 26 13 37 38 13 37 38 13 37 38 2 27 28 2 27 28 2 27 28 14 39 40 14 39 40 14 39 40 10 33 34 10 33 34 10 33 34 9 35 36 9 35 36 9 35 36 8 35 36 8 35 36 8 35 36 15 41 42 15 41 42 15 41 42 16 43 44 16 43 44 16 43 44 17 45 46 17 45 46 17 45 46 18 47 48 18 47 48 18 47 48 19 49 50 19 49 50 19 49 50 51 52 53 51 52 53 51 52 53 20 54 55 20 54 55 20 54 55 56 57 58 56 57 58 56 57 58 57.5787 179.9861 -61.3609 179.9855 -57.6072 61.0459 -61.3616 61.0457 179.6988 -56.8563 64.5841 -179.6321 -178.9809 -57.5405 58.2434 62.0163 -176.5433 -60.7595 57.1055 -64.6155 178.9054 179.1128 57.3918 -59.0873 -61.6833 176.5957 60.1166 -56.8573 64.5876 -179.6302 -178.982 -57.5371 58.2452 62.015 -176.5401 -60.7578 57.1049 -64.6169 178.9049 179.1129 57.391 -59.0871 -61.6838 176.5943 60.1162 -50.558 74.0915 -167.9416 74.0831 -161.2674 -43.3005 -167.9408 -43.2913 74.6755 53.3338 -68.6051 176.1491 -71.5833 166.4778 51.232 170.995 49.0561 -66.1897 70.927 -51.877 -167.2607 -164.0759 73.1201 -42.2636 -46.9932 -169.7972 74.8191 53.3338 -68.6087 176.1469 -71.5857 166.4718 51.2274 170.9981 49.0556 -66.1888 70.9441 -167.2431 -51.8673 -164.0559 -42.2431 73.1327 -46.974 74.8388 -169.7854 -55.8755 -177.9054 65.7937 66.022 -56.0079 -172.3088 -177.7298 60.2404 -56.0606 -55.8751 -177.9049 65.7942 66.023 -56.0068 -172.3077 -177.7293 60.2409 -56.06 55.158 177.1644 -66.536 177.1646 -60.829 55.4705 -66.536 55.4704 171.7699 -178.3008 59.5882 -56.2882 -55.6191 -177.73 66.3936 59.9308 -62.1801 -178.0565 -178.3032 59.5977 -56.2997 59.938 -62.161 -178.0585 -55.6242 -177.7232 66.3793 -179.8734 58.0969 -57.8435 -57.7603 -179.79 64.2696 58.2165 -63.8131 -179.7535 -179.868 -57.8645 58.1276 -57.6733 64.3302 -179.6777 58.1345 -179.862 -63.8699 -179.9759 58.0171 -57.9664 -57.9602 -179.9672 64.0493 58.0112 -63.9959 -179.9793 -179.9875 -60.0491 60.0804 57.9301 177.8685 -62.002 -57.9005 62.0379 -177.8326 -179.9957 58.0106 -58.003 -57.8908 -179.8844 64.1019 57.8972 -64.0965 179.8899 -60.0775 179.9869 60.053 61.9975 -57.938 -177.8719 177.8491 57.9135 -62.0203 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 348 348 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= 19306 NPrTT= 94062 LenC2= 16466 LenP2D= 50160. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 1.14D-03 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 348 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00137 0.00256 0.00289 0.00301 0.00308 0.00318 0.00334 0.00351 0.00405 0.00406 0.00418 0.00462 0.00503 0.00555 0.00732 0.01358 0.01565 0.02156 0.02596 0.03323 0.03398 0.03405 0.03419 0.03440 0.03470 0.03481 0.03552 0.03594 0.03655 0.03699 0.03776 0.04007 0.04119 0.04319 0.04543 0.04576 0.04628 0.04720 0.04744 0.04759 0.04767 0.04780 0.04788 0.04794 0.04800 0.04810 0.04818 0.04823 0.04919 0.05124 0.05371 0.05453 0.05478 0.05482 0.05500 0.05558 0.05584 0.05669 0.06035 0.06880 0.07935 0.08058 0.08082 0.08130 0.08185 0.08247 0.08390 0.08409 0.08422 0.08432 0.08448 0.08457 0.08480 0.08515 0.08580 0.09049 0.09170 0.10737 0.11712 0.12015 0.12059 0.12250 0.12265 0.12286 0.12311 0.12325 0.12390 0.12505 0.14172 0.14983 0.15253 0.15808 0.15920 0.16000 0.16001 0.16013 0.16045 0.17421 0.17974 0.18329 0.19705 0.19963 0.21434 0.21797 0.21891 0.21904 0.21917 0.22125 0.22523 0.23469 0.26299 0.27063 0.27257 0.27331 0.27815 0.28156 0.28371 0.28509 0.28652 0.28745 0.28758 0.28935 0.28961 0.28999 0.29066 0.29099 0.29188 0.29492 0.29659 0.30863 0.31554 0.31696 0.31943 0.32073 0.32767 0.32856 0.32857 0.32859 0.32860 0.32872 0.32877 0.32897 0.32917 0.32923 0.32929 0.32930 0.32935 0.32936 0.32943 0.32947 0.32958 0.32981 0.33024 0.33035 0.33068 0.33070 0.33085 0.33102 0.33129 0.33147 0.33229 0.33731 0.34139 0.34141 0.34147 0.34172 0.34205 0.35231 RFO step: Lambda=-1.00928499D-08. 1 2 0.00071023 0.00000040 0.00000027 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 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 2.93468 2.92189 2.92468 2.10466 2.92370 2.92407 2.10493 2.96061 2.94035 2.94207 2.10099 2.93757 2.94195 2.10078 2.09875 2.09652 2.09864 2.09662 2.92297 2.10038 2.09565 2.92380 2.10036 2.09560 2.92532 2.09333 2.09798 2.09333 2.09796 2.92250 2.09551 2.09847 2.92280 2.09849 2.09548 2.92051 2.09880 2.09673 2.92125 2.09880 2.09698 2.92023 2.09845 2.09862 2.91813 2.09662 2.09637 2.92113 2.09825 2.09832 2.08944 2.09106 2.09098 2.91788 2.09641 2.09653 2.09097 2.08952 2.09103 1.92393 1.93521 1.87358 1.95556 1.89527 1.87740 1.92179 1.93686 1.87449 1.95287 1.89594 1.87923 1.93387 1.96267 1.88284 1.94906 1.87156 1.85866 1.93585 1.96113 1.88157 1.95543 1.86823 1.85580 1.98161 1.88805 1.91555 1.91583 1.90524 1.85315 1.98515 1.88650 1.91564 1.91347 1.90555 1.85285 1.95186 1.90081 1.91652 1.90710 1.92450 1.86063 1.95393 1.89975 1.91622 1.90680 1.92422 1.86036 1.94120 1.92435 1.90502 1.92370 1.90421 1.86352 1.94082 1.92446 1.90551 1.92402 1.90383 1.86338 1.99058 1.92527 1.89837 1.90284 1.89138 1.84985 1.98422 1.90094 1.92709 1.89128 1.90442 1.85081 1.97380 1.90332 1.91958 1.90694 1.90272 1.85359 1.97686 1.90298 1.92013 1.90430 1.90255 1.85286 1.98024 1.90661 1.90645 1.90714 1.90636 1.85271 1.97110 1.90441 1.90582 1.91199 1.91330 1.85349 1.97782 1.90771 1.90844 1.90612 1.90640 1.85321 1.94799 1.93678 1.93555 1.88174 1.88157 1.87743 1.97364 1.90478 1.90469 1.91181 1.91137 1.85368 1.93726 1.94674 1.93687 1.88121 1.87772 1.88123 0.97340 -3.13784 -1.08811 -3.13403 -0.96208 1.08765 -1.08795 1.08400 3.13373 -0.98624 1.14473 -3.12373 3.13291 -1.01931 0.99542 1.06172 -3.09050 -1.07577 0.96955 -1.13993 3.11187 3.12727 1.01779 -1.01359 -1.07418 3.09952 1.06813 -0.97862 1.15056 -3.11907 -3.14131 -1.01213 1.00142 1.06962 -3.08439 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0.00014 0.00005 0.00007 0.00006 0.00008 0.00010 0.00009 0.00008 0.00009 0.00009 0.00005 0.00003 0.00004 0.00005 0.00004 0.00005 0.00007 0.00006 0.00006 0.00005 0.00007 0.00005 0.00007 0.00009 0.00007 0.00006 0.00007 0.00006 -0.00006 -0.00005 -0.00005 -0.00008 -0.00007 -0.00007 -0.00006 -0.00004 -0.00004 -0.00002 -0.00005 -0.00003 -0.00005 -0.00008 -0.00006 0.00002 -0.00001 0.00001 -0.00015 -0.00023 -0.00018 -0.00016 -0.00023 -0.00019 -0.00022 -0.00030 -0.00025 0.00005 0.00005 0.00006 0.00003 0.00003 0.00004 0.00008 0.00008 0.00009 -0.00001 0.00001 0.00002 0.00001 0.00003 0.00003 -0.00005 -0.00003 -0.00003 0.00001 0.00002 0.00003 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00003 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00004 -0.00004 -0.00004 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 -0.00002 -0.00005 -0.00008 0.00004 0.00001 -0.00002 0.00000 -0.00003 -0.00006 0.00007 0.00004 0.00005 0.00001 -0.00002 -0.00002 0.00003 0.00000 0.00001 0.00020 0.00022 0.00021 0.00028 0.00029 0.00029 0.00024 0.00025 0.00025 0.00005 0.00005 0.00007 0.00008 0.00008 0.00010 0.00008 0.00008 0.00010 0.00032 0.00029 0.00029 0.00028 0.00025 0.00026 0.00031 0.00028 0.00028 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00008 0.00008 0.00009 0.00010 0.00009 0.00010 0.00009 0.00009 0.00009 -0.00004 -0.00005 -0.00004 -0.00003 -0.00004 -0.00003 -0.00003 -0.00004 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00004 0.00001 0.00002 0.00002 0.00001 0.00005 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00000 -0.00006 0.00005 0.00007 -0.00005 -0.00002 0.00001 -0.00004 -0.00004 0.00008 0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00003 0.00002 -0.00004 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00002 0.00006 -0.00005 -0.00003 -0.00005 0.00008 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00005 0.00002 -0.00003 -0.00004 -0.00001 0.00005 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00003 0.00000 0.00001 -0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00012 -0.00010 -0.00011 -0.00010 -0.00008 -0.00009 -0.00013 -0.00011 -0.00012 0.00006 0.00007 0.00010 0.00006 0.00006 0.00010 0.00006 0.00007 0.00010 0.00006 0.00009 0.00007 0.00010 0.00012 0.00011 0.00010 0.00012 0.00011 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00002 0.00002 0.00000 0.00002 0.00004 0.00006 0.00005 0.00006 0.00008 0.00007 0.00005 0.00007 0.00005 -0.00023 -0.00027 -0.00023 -0.00030 -0.00035 -0.00030 -0.00021 -0.00025 -0.00021 0.00011 0.00010 0.00009 0.00012 0.00011 0.00011 0.00015 0.00014 0.00013 0.00042 0.00032 0.00036 0.00034 0.00023 0.00028 0.00029 0.00019 0.00023 0.00018 0.00019 0.00019 0.00026 0.00027 0.00026 0.00025 0.00026 0.00025 0.00066 0.00068 0.00071 0.00059 0.00061 0.00064 0.00058 0.00060 0.00063 0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00004 -0.00004 -0.00003 -0.00004 -0.00004 -0.00003 -0.00003 -0.00003 -0.00002 -0.00009 -0.00010 -0.00013 -0.00001 -0.00002 -0.00005 -0.00005 -0.00005 -0.00009 0.00017 0.00015 0.00017 0.00010 0.00008 0.00010 0.00010 0.00009 0.00011 0.00043 0.00043 0.00042 0.00048 0.00047 0.00047 0.00044 0.00043 0.00043 0.00030 0.00029 0.00031 0.00031 0.00030 0.00032 0.00030 0.00029 0.00031 0.00031 0.00031 0.00031 0.00028 0.00028 0.00028 0.00031 0.00031 0.00031 0.00001 0.00003 0.00001 0.00002 0.00004 0.00002 0.00002 0.00004 0.00002 0.00020 0.00020 0.00020 0.00019 0.00019 0.00019 0.00019 0.00018 0.00018 -0.00005 -0.00006 -0.00005 -0.00004 -0.00006 -0.00005 -0.00004 -0.00005 -0.00004 2.93469 2.92190 2.92470 2.10467 2.92370 2.92407 2.10494 2.96057 2.94036 2.94209 2.10101 2.93758 2.94201 2.10078 2.09875 2.09650 2.09864 2.09662 2.92298 2.10039 2.09565 2.92381 2.10036 2.09560 2.92534 2.09333 2.09799 2.09332 2.09796 2.92250 2.09552 2.09845 2.92280 2.09848 2.09548 2.92054 2.09880 2.09672 2.92127 2.09880 2.09698 2.92023 2.09845 2.09862 2.91814 2.09662 2.09637 2.92114 2.09826 2.09832 2.08943 2.09106 2.09098 2.91788 2.09641 2.09653 2.09097 2.08952 2.09103 1.92396 1.93519 1.87356 1.95556 1.89528 1.87739 1.92181 1.93683 1.87450 1.95290 1.89592 1.87923 1.93380 1.96273 1.88291 1.94901 1.87154 1.85867 1.93581 1.96108 1.88165 1.95545 1.86821 1.85582 1.98161 1.88806 1.91556 1.91583 1.90521 1.85317 1.98512 1.88651 1.91566 1.91347 1.90556 1.85285 1.95185 1.90080 1.91652 1.90709 1.92451 1.86065 1.95392 1.89975 1.91622 1.90679 1.92423 1.86037 1.94120 1.92436 1.90502 1.92370 1.90422 1.86352 1.94083 1.92445 1.90549 1.92402 1.90384 1.86338 1.99061 1.92527 1.89835 1.90290 1.89133 1.84982 1.98417 1.90102 1.92706 1.89128 1.90443 1.85081 1.97380 1.90337 1.91960 1.90692 1.90268 1.85358 1.97691 1.90297 1.92011 1.90429 1.90254 1.85286 1.98023 1.90658 1.90645 1.90716 1.90636 1.85272 1.97106 1.90442 1.90584 1.91199 1.91330 1.85350 1.97783 1.90770 1.90845 1.90612 1.90639 1.85321 1.94798 1.93679 1.93552 1.88175 1.88159 1.87743 1.97363 1.90478 1.90468 1.91181 1.91138 1.85368 1.93727 1.94674 1.93686 1.88121 1.87771 1.88124 0.97328 -3.13794 -1.08822 -3.13413 -0.96216 1.08756 -1.08808 1.08389 3.13361 -0.98617 1.14480 -3.12362 3.13297 -1.01925 0.99552 1.06178 -3.09043 -1.07567 0.96962 -1.13984 3.11195 3.12737 1.01791 -1.01348 -1.07409 3.09964 1.06824 -0.97861 1.15055 -3.11906 -3.14129 -1.01214 1.00144 1.06964 -3.08439 -1.07081 0.96447 -1.14524 3.10765 3.11870 1.00899 -1.02131 -1.08237 3.09111 1.06081 -0.88717 1.31664 -2.92729 1.30778 -2.77160 -0.73234 -2.93093 -0.72712 1.31214 0.94158 -1.17390 3.08474 -1.26102 2.90668 0.88214 2.99231 0.87683 -1.14771 1.31427 -0.83399 -2.85586 -2.78224 1.35268 -0.66919 -0.74458 -2.89285 1.36847 0.93634 -1.17783 3.08233 -1.27060 2.89842 0.87540 2.98469 0.87053 -1.15250 1.34756 -2.82499 -0.79938 -2.74246 -0.63182 1.39378 -0.70708 1.40356 -2.85402 -0.96466 -3.10415 1.13725 1.14114 -0.99835 -3.04013 -3.10244 1.04126 -1.00052 -0.95840 -3.09812 1.14312 1.14722 -0.99249 -3.03444 -3.09703 1.04644 -0.99550 0.95024 3.09021 -1.15226 3.09011 -1.05311 0.98761 -1.15215 0.98782 3.02854 -3.13170 1.02609 -1.00001 -0.97132 -3.09671 1.16037 1.03453 -1.09086 -3.11696 -3.12752 1.03184 -0.99345 1.03958 -1.08425 -3.10955 -0.96823 -3.09205 1.16584 -3.11606 1.03473 -0.98480 -0.99267 -3.12506 1.13860 1.02599 -1.10640 -3.12593 -3.10784 -0.97706 1.04187 -0.98476 1.14603 -3.11823 1.03152 -3.12088 -1.10195 -3.13800 1.01497 -1.00688 -1.00593 -3.13615 1.12519 1.01387 -1.11635 -3.13820 -3.13885 -1.03951 1.04607 1.01780 3.11714 -1.08046 -1.00956 1.08978 -3.10783 -3.13666 1.01397 -1.00473 -1.00556 -3.13811 1.12637 1.01426 -1.11829 -3.13699 -1.04505 3.13999 1.04209 1.08356 -1.01459 -3.11248 3.10996 1.01181 -1.08608 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.003241 0.000710 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.012780e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 1 1 1 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 2 5 7 21 6 8 22 4 5 11 23 6 12 24 25 26 27 28 9 29 30 10 31 32 10 33 34 35 36 13 37 38 14 39 40 15 41 42 16 43 44 17 45 46 18 47 48 19 49 50 51 52 53 20 54 55 56 57 58 1.553 1.5462 1.5477 1.1137 1.5472 1.5473 1.1139 1.5667 1.556 1.5569 1.1118 1.5545 1.5568 1.1117 1.1106 1.1094 1.1106 1.1095 1.5468 1.1115 1.109 1.5472 1.1115 1.1089 1.548 1.1077 1.1102 1.1077 1.1102 1.5465 1.1089 1.1105 1.5467 1.1105 1.1089 1.5455 1.1106 1.1095 1.5459 1.1106 1.1097 1.5453 1.1105 1.1105 1.5442 1.1095 1.1093 1.5458 1.1103 1.1104 1.1057 1.1065 1.1065 1.5441 1.1094 1.1094 1.1065 1.1057 1.1065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 5 5 7 1 1 1 6 6 8 4 4 4 5 5 11 3 3 3 6 6 12 1 1 1 3 3 25 2 2 2 4 4 27 1 1 1 9 9 29 2 2 2 10 10 31 7 7 7 10 10 33 8 8 8 9 9 35 3 3 3 13 13 37 4 4 4 14 14 39 11 11 11 15 15 41 12 12 12 16 16 43 13 13 13 17 17 45 14 14 14 18 18 47 15 15 15 19 19 49 16 16 16 51 51 52 17 17 17 20 20 54 19 19 19 56 56 57 1 1 1 1 1 1 2 2 2 2 2 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 5 7 21 7 21 21 6 8 22 8 22 22 5 11 23 11 23 23 6 12 24 12 24 24 3 25 26 25 26 26 4 27 28 27 28 28 9 29 30 29 30 30 10 31 32 31 32 32 10 33 34 33 34 34 9 35 36 35 36 36 13 37 38 37 38 38 14 39 40 39 40 40 15 41 42 41 42 42 16 43 44 43 44 44 17 45 46 45 46 46 18 47 48 47 48 48 19 49 50 49 50 50 51 52 53 52 53 53 20 54 55 54 55 55 56 57 58 57 58 58 110.2328 110.8793 107.3481 112.0451 108.5912 107.5673 110.1106 110.9737 107.4006 111.8914 108.6294 107.6719 110.8024 112.4529 107.8788 111.6731 107.2325 106.4932 110.9162 112.3642 107.806 112.038 107.0419 106.3297 113.5381 108.1775 109.7529 109.7688 109.1624 106.1777 113.7409 108.0885 109.758 109.6337 109.1801 106.1603 111.8331 108.9083 109.8087 109.2687 110.2656 106.6062 111.9518 108.8479 109.7914 109.2517 110.2497 106.5907 111.2228 110.2573 109.1499 110.2199 109.1033 106.7716 111.2007 110.2634 109.1776 110.2383 109.0817 106.7635 114.052 110.3096 108.7683 109.0248 108.3679 105.9889 113.6876 108.9157 110.4138 108.3622 109.1154 106.0438 113.0904 109.0523 109.9838 109.2597 109.0181 106.2027 113.2657 109.0328 110.0155 109.1083 109.0081 106.1612 113.4596 109.2408 109.2315 109.2709 109.2266 106.1522 112.9356 109.1148 109.1953 109.5487 109.6241 106.1974 113.3209 109.3039 109.3454 109.2126 109.2288 106.1809 111.6116 110.9693 110.899 107.8157 107.8058 107.5687 113.0811 109.1357 109.1305 109.5388 109.5137 106.2082 110.9969 111.5403 110.9747 107.7852 107.5852 107.7867 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 7 7 7 21 21 21 2 2 2 7 7 7 21 21 21 2 2 2 5 5 5 21 21 21 1 1 1 8 8 8 22 22 22 1 1 1 6 6 6 22 22 22 5 5 5 11 11 11 23 23 23 4 4 4 11 11 11 23 23 23 4 4 4 5 5 5 23 23 23 3 3 3 12 12 12 24 24 24 3 3 3 6 6 6 24 24 24 1 1 1 29 29 29 30 30 30 2 2 2 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 3 3 3 37 37 37 38 38 38 4 4 4 39 39 39 40 40 40 11 11 11 41 41 41 42 42 42 12 12 12 43 43 43 44 44 44 13 13 13 45 45 45 46 46 46 14 14 14 47 47 47 48 48 48 15 15 15 49 49 49 50 50 50 17 17 17 54 54 54 55 55 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 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 6 8 22 6 8 22 6 8 22 3 25 26 3 25 26 3 25 26 9 29 30 9 29 30 9 29 30 4 27 28 4 27 28 4 27 28 10 31 32 10 31 32 10 31 32 6 12 24 6 12 24 6 12 24 1 25 26 1 25 26 1 25 26 13 37 38 13 37 38 13 37 38 2 27 28 2 27 28 2 27 28 14 39 40 14 39 40 14 39 40 10 33 34 10 33 34 10 33 34 9 35 36 9 35 36 9 35 36 8 35 36 8 35 36 8 35 36 15 41 42 15 41 42 15 41 42 16 43 44 16 43 44 16 43 44 17 45 46 17 45 46 17 45 46 18 47 48 18 47 48 18 47 48 19 49 50 19 49 50 19 49 50 51 52 53 51 52 53 51 52 53 20 54 55 20 54 55 20 54 55 56 57 58 56 57 58 56 57 55.7718 -179.7848 -62.3439 -179.5667 -55.1232 62.3176 -62.3347 62.1087 179.5496 -56.5072 65.5881 -178.9764 179.5025 -58.4022 57.0334 60.8321 -177.0726 -61.6371 55.5514 -65.3132 178.2972 179.1797 58.3151 -58.0746 -61.5462 177.5892 61.1995 -56.0708 65.922 -178.7098 -179.9837 -57.991 57.3772 61.2849 -176.7224 -61.3542 55.2575 -65.621 178.0522 178.685 57.8065 -58.5203 -62.0177 177.1038 60.777 -50.8178 75.4535 -167.708 74.9476 -158.7811 -41.9427 -167.9177 -41.6463 75.1921 53.9425 -67.2653 176.7374 -72.2582 166.534 50.5367 171.4386 50.2308 -65.7665 75.2782 -47.8023 -163.6493 -159.4303 77.4892 -38.3578 -42.6781 -165.7587 78.3943 53.6376 -67.4957 176.5937 -72.8145 166.0521 50.1415 170.996 49.8626 -66.048 77.1716 -161.8989 -45.842 -157.1653 -36.2358 79.8211 -40.5458 80.3837 -163.5594 -55.2714 -177.8553 65.1596 65.3836 -57.2003 -174.1854 -177.7568 59.6592 -57.3259 -54.9127 -177.5092 65.4955 65.7315 -56.865 -173.8603 -177.447 59.9565 -57.0388 54.4468 177.0578 -66.018 177.0523 -60.3367 56.5875 -66.0116 56.5994 173.5236 -179.4283 58.7962 -57.289 -55.6521 -177.4276 66.4873 59.277 -62.4985 -178.5837 -179.2031 59.1112 -56.9307 59.5577 -62.128 -178.1699 -55.481 -177.1666 66.7914 -178.5621 59.2613 -56.4492 -56.9031 -179.0798 65.2097 58.7599 -63.4167 -179.1273 -178.0836 -55.9981 59.6766 -56.4402 65.6453 -178.68 59.0848 -178.8297 -63.155 -179.8115 58.1358 -57.7077 -57.6517 -179.7044 64.4522 58.0729 -63.9798 -179.8233 -179.8439 -59.5617 59.9343 58.3145 178.5967 -61.9072 -57.8448 62.4374 -178.0666 -179.7288 58.085 -57.5784 -57.6252 -179.8114 64.5252 58.1025 -64.0837 -179.7472 -59.8744 179.9113 59.7103 62.086 -58.1282 -178.3293 178.1899 57.9756 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 240.21399999999988 AuxInfo=1/0/N:20,18,19,16,17,14,15,13,10,9,12,11,8,7,6,5,4,3,2,1/rA:58CCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s1s3;s2s4;s1;s2;s7;s8s9;s3;s4;s11;s12;s13;s14;s15;s16;s17;s19;s1;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2975681 0.1578454 0.1134058 -9.88084 -9.87797 -9.87787 -9.87778 -9.87776 -9.87753 -9.87698 -9.87576 -9.87573 -9.87483 -9.87457 -9.87333 -9.87326 -9.87089 -9.87070 -0.76637 -0.73431 -0.72212 -0.70839 -0.68932 -0.67930 -0.66410 -0.64900 -0.62348 -0.61421 -0.56861 -0.55904 -0.53378 -0.52423 -0.51928 -0.51233 -0.51051 -0.50839 -0.48698 -0.45155 -0.42269 -0.41715 -0.40931 -0.40244 -0.39504 -0.38804 -0.38517 -0.37774 -0.37251 -0.36530 -0.36367 -0.35880 -0.35118 -0.34222 -0.34181 -0.32860 -0.32700 -0.32204 -0.31398 -0.30911 -0.30336 -0.29838 -0.29705 -0.29346 -0.29151 -0.28442 -0.28358 -0.28103 -0.27769 -0.27704 -0.27210 -0.26880 -0.26770 -0.26276 -0.25476 -0.24839 -0.23804 -0.23042 -0.22184 0.07451 0.07990 0.08922 0.09293 0.09480 0.09825 0.10164 0.10494 0.10807 0.11517 0.11873 0.11913 0.12421 0.12858 0.13277 0.13931 0.14307 0.15276 0.15422 0.15693 0.15802 0.16215 0.16399 0.16603 0.17220 0.17682 0.17826 0.18122 0.18447 0.18625 0.18770 0.18967 0.19271 0.19632 0.20088 0.20456 0.20612 0.20706 0.20879 0.21197 0.21650 0.22092 0.22139 0.22782 0.23047 0.23414 0.23850 0.24078 0.24192 0.24443 0.25402 0.25552 0.25818 0.26227 0.27178 0.27652 0.27869 0.28068 0.28387 0.28575 0.29682 0.30041 0.30225 0.30874 0.31429 0.31954 0.32477 0.32499 0.33254 0.33515 0.33628 0.34655 0.35650 0.35968 0.36403 0.37337 0.38018 0.38447 0.39157 0.39538 0.39974 0.40533 0.40913 0.41975 0.43432 0.44007 0.44630 0.44819 0.45838 0.47219 0.47776 0.49220 0.49430 0.49908 0.50887 0.51058 0.51477 0.51902 0.52535 0.53540 0.53724 0.54746 0.55067 0.56117 0.56514 0.57220 0.59019 0.60470 0.62235 0.63759 0.66639 0.71437 0.73505 0.73777 0.76366 0.77222 0.80709 0.81634 0.84422 0.85946 0.86343 0.86897 0.87633 0.91846 0.91896 0.94695 0.95428 0.96284 0.97071 0.97659 0.99039 0.99581 1.00464 1.01110 1.01962 1.02748 1.03237 1.05202 1.05579 1.08296 1.08870 1.09282 1.09518 1.09597 1.09987 1.10880 1.12088 1.12473 1.13209 1.14680 1.16396 1.17046 1.17715 1.18272 1.18986 1.19430 1.20218 1.20959 1.21412 1.21849 1.22198 1.24501 1.24857 1.27577 1.28109 1.30175 1.32618 1.36129 1.38545 1.42099 1.42853 1.46814 1.47853 1.52820 1.55438 1.56794 1.57949 22.45955 22.51929 22.53352 22.57340 22.59648 22.61493 22.62053 22.63446 22.65498 22.66505 22.68158 22.68506 22.69751 22.70396 22.71353 22.72546 22.72847 22.73020 22.73580 22.76306 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 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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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 1 0.0292 -0.0234 -0.0007 0.0374 -132.0646 -130.5135 -129.0124 1.0852 0.3182 0.3612 -1.5344 0.0166 1.5178 1.0852 0.3182 0.3612 48.9361 -23.6960 -0.3447 12.6871 2.0292 -4.2293 6.6266 -3.0310 2.8337 -0.9433 -8873.0792 -4500.8934 -823.5854 -111.2315 64.9254 -91.8090 60.8764 45.1986 61.8289 -2190.3454 -1571.7061 -868.3148 18.5782 9.2054 -37.0474 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.21399999999988 AuxInfo=1/0/N:20,18,19,16,17,14,15,13,10,9,12,11,8,7,6,5,4,3,2,1/rA:58CCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s1s3;s2s4;s1;s2;s7;s8s9;s3;s4;s11;s12;s13;s14;s15;s16;s17;s19;s1;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2873178 0.1519295 0.1084219 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= 262 262 262 263 263 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 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= 19306 NPrTT= 94062 LenC2= 16301 LenP2D= 49517. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 1.17D-03 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 262 262 262 262 263 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -783.223681103505 -783.400195015741 -0.176513912235 -783.814760347877 -0.414565332136 -783.815967522928 -0.001207175052 -783.819562689031 -0.003595166103 -783.819593153753 -0.000030464722 -783.819597957669 -0.000004803916 -783.819424300653 0.000173657017 -783.819430752420 -0.000006451768 -783.819430710742 0.000000041678 -783.819430784381 -0.000000073639 -783.819430784856 -0.000000000475 -783.819430784914 -0.000000000058 -783.819430784903 0.000000000011 -783.819430785 14 7.798326423159e+02 -5.098478988939e+03 1.893807082293e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 250506 IEndB= 250506 NGot= 402653184 MDV= 402495771 LenX= 402495771 LenY= 402419154 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. 1.14871087e-02 -9.20146940e-03 -2.89246324e-04 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 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 1 1 0.003748803 0.005561753 -0.005304343 -0.003191838 -0.005951960 0.005286598 -0.003140788 0.001289748 -0.006710993 -0.002675674 0.002435784 0.006088146 0.000071638 0.002696135 -0.000339201 -0.003178857 -0.000710815 0.000262884 -0.002518805 -0.005092011 -0.001072086 0.003213901 0.004697113 0.001126208 0.006190096 -0.003136534 -0.004104020 0.005263794 -0.004568581 0.004679437 0.001138307 0.003540210 -0.001119777 -0.002709746 -0.002148813 0.001258555 0.001999919 -0.005509080 0.000742209 0.005149939 0.001204498 -0.000815977 -0.001256657 0.006211127 0.001055962 -0.000543496 0.000663153 -0.000458707 0.000196499 -0.006142658 -0.000684346 0.001403703 0.005743748 -0.000873771 -0.001121320 0.000339038 0.000351640 -0.004940728 -0.003476073 0.000782463 0.002432587 0.001845648 0.000702158 -0.000583848 -0.003058364 -0.000621522 0.000331689 -0.006423798 0.002794707 0.006124168 0.002057821 -0.002409046 0.003912683 -0.000156667 0.000179739 -0.001533253 -0.001308398 -0.001862956 0.001760846 -0.003353173 0.000105081 0.000516828 0.002053418 0.001854950 0.000692533 0.003081159 0.000936891 -0.001348738 -0.001049477 -0.002373954 -0.002523524 -0.001904858 -0.001025168 0.000310627 0.001745269 0.002314770 0.001797165 -0.000732498 -0.000667858 -0.001940385 -0.000784422 0.000975316 0.001360869 -0.001356361 0.000802719 0.000023847 0.002100319 -0.001039740 -0.001622335 -0.000189602 0.001506420 -0.001081017 0.000003508 -0.002230265 -0.000527365 0.000998364 0.002172505 -0.000283182 0.001519481 -0.001639611 -0.000254492 0.000360504 -0.002342528 -0.001633024 -0.001490047 0.000348055 -0.000681767 0.000307064 0.002399755 0.000738357 0.002074787 -0.000607613 0.000433511 -0.000263000 0.002020342 -0.000449147 -0.000015610 -0.002094529 -0.000088051 -0.000551751 0.001432381 0.000394873 -0.001097566 -0.000981011 -0.000488981 0.000310123 -0.002156565 0.000500007 -0.000000559 0.002219283 0.002308753 0.006765472 -0.000896289 -0.002366424 -0.002352918 -0.006064349 -0.004885741 0.000011583 0.004888513 0.001098522 0.000115210 0.001067200 0.000533432 0.000258539 -0.001399744 0.000834761 0.003296641 0.005961925 -0.005386934 -0.004713810 0.000760963 -0.001526538 0.004252188 -0.005181809 0.006765472 0.002741464 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -783.824961230093 -783.824959651509 0.000001578584 -783.825487621285 -0.000527969777 -783.825491711886 -0.000004090601 -783.825491662528 0.000000049358 -783.825491763513 -0.000000100985 -783.825491763886 -0.000000000373 -783.825491763996 -0.000000000110 -783.825491764052 -0.000000000056 -783.825491764 9 7.792551357512e+02 -5.054254564340e+03 1.872025387745e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 250506 IEndB= 250506 NGot= 402653184 MDV= 402495771 LenX= 402495771 LenY= 402419154 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -9.886375 -9.886081 -9.884208 -9.884138 -9.883322 -9.883178 -9.881384 -9.881276 -9.881021 -9.880927 -9.880704 -9.880694 -9.878626 -9.878529 -9.878425 -9.878402 -9.876646 -9.876586 -9.876199 -9.876104 -0.761201 -0.729576 -0.717882 -0.704562 -0.686122 -0.676225 -0.662012 -0.646835 -0.621224 -0.613713 -0.568825 -0.559508 -0.534038 -0.523601 -0.517678 -0.511351 -0.508446 -0.506004 -0.485321 -0.454375 -0.421007 -0.414870 -0.406628 -0.400399 -0.392848 -0.386191 -0.383913 -0.375506 -0.370285 -0.364355 -0.362864 -0.358240 -0.349523 -0.342768 -0.341385 -0.326728 -0.324299 -0.321864 -0.312969 -0.310860 -0.303370 -0.299241 -0.296768 -0.294478 -0.290484 -0.282581 -0.279972 -0.278455 -0.278000 -0.273223 -0.272539 -0.269312 -0.267504 -0.262820 -0.258580 -0.250899 -0.242003 -0.230732 -0.226339 0.076392 0.078920 0.088936 0.092694 0.094307 0.098083 0.100516 0.104208 0.108651 0.115145 0.116821 0.118225 0.122548 0.127217 0.133442 0.138138 0.141111 0.150055 0.153455 0.154250 0.156038 0.159532 0.160842 0.163858 0.170064 0.171854 0.175299 0.178903 0.181739 0.181823 0.185413 0.186502 0.187981 0.190440 0.198272 0.199529 0.202841 0.203331 0.206569 0.206940 0.210918 0.215098 0.216943 0.223310 0.224907 0.228782 0.234862 0.235093 0.236860 0.241466 0.247837 0.249506 0.253707 0.258311 0.264825 0.273318 0.275982 0.279466 0.281660 0.282781 0.290410 0.295904 0.299158 0.306041 0.313859 0.316719 0.320220 0.322261 0.328171 0.331334 0.331978 0.342581 0.350560 0.356569 0.361507 0.367668 0.372590 0.377501 0.387565 0.388967 0.389982 0.399232 0.402625 0.410442 0.425348 0.431860 0.438955 0.439973 0.449498 0.460184 0.473998 0.482455 0.487979 0.492389 0.497602 0.499703 0.507284 0.511571 0.518594 0.526304 0.528156 0.535694 0.540539 0.550904 0.555931 0.561641 0.582373 0.599195 0.619910 0.630358 0.657525 0.714754 0.730667 0.736037 0.757913 0.775785 0.804872 0.816065 0.842053 0.854803 0.862137 0.864624 0.872849 0.912714 0.915219 0.941053 0.951185 0.961232 0.966568 0.972820 0.987297 0.992614 0.998928 1.006328 1.018432 1.021549 1.029643 1.039977 1.045553 1.075009 1.082921 1.085691 1.087028 1.092007 1.093281 1.102113 1.115072 1.117607 1.121883 1.135272 1.156600 1.159617 1.169595 1.173703 1.174097 1.182722 1.194878 1.200567 1.203009 1.208495 1.214763 1.231212 1.235355 1.258340 1.265367 1.286756 1.318482 1.346727 1.358572 1.414554 1.415699 1.461239 1.474511 1.503527 1.544547 1.577450 1.591860 22.456431 22.513436 22.528749 22.570203 22.592720 22.611376 22.617536 22.630109 22.646449 22.662097 22.673212 22.677987 22.688113 22.696040 22.706142 22.712612 22.726058 22.728445 22.733374 22.758285 15.958371 15.958116 15.958867 15.958930 15.958360 15.957606 15.958753 15.957708 15.958961 15.957765 15.958021 15.957736 15.957484 15.957475 15.957065 15.957469 15.956703 15.956711 15.957701 15.957729 1.267069 1.304029 1.320225 1.333498 1.356812 1.372637 1.401404 1.397932 1.411219 1.426633 1.423163 1.434870 1.418813 1.370350 1.291526 1.282671 1.206710 1.187881 1.103164 1.243444 0.852116 0.872685 0.908108 0.935731 0.944138 0.998162 0.953360 1.032914 1.058429 1.008456 1.066374 1.080180 1.114289 1.068193 1.080003 1.153176 1.158005 1.152684 1.205338 1.196192 1.166293 1.184075 1.153956 1.202652 1.177346 1.203276 1.169524 1.147516 1.132124 1.160143 1.085674 1.128450 1.072831 1.260005 1.384101 1.287990 1.327802 1.355852 1.477845 0.970763 1.071860 0.944098 1.006808 1.022867 1.101835 1.055990 0.935179 1.073791 1.102555 1.028592 1.038776 1.051273 1.047859 1.041407 1.007766 1.170420 1.086679 1.250884 1.096369 1.048122 0.902383 1.198188 1.249012 1.261645 1.277290 1.067362 1.052738 0.997814 1.012899 1.050219 1.211776 1.161665 1.228104 1.249019 1.280329 1.272540 1.345080 1.147492 1.312805 1.301181 1.212993 1.286491 1.306968 1.343800 1.388376 1.318186 1.298763 1.454294 1.148769 1.448336 1.437408 1.568253 1.495833 1.460645 1.436507 1.313658 1.335681 1.307345 1.333804 1.388970 1.666366 1.420018 1.575235 1.162584 1.561300 1.283860 1.658288 1.611184 1.460084 1.383242 1.526364 1.594071 1.569041 1.549457 1.688767 1.838654 1.881470 1.647045 1.827206 1.913199 1.774573 1.478345 1.669186 2.076813 1.811272 2.399065 2.386336 1.828435 2.394592 2.353954 2.221603 2.358437 2.254720 2.220585 2.480719 2.050077 2.050440 2.268149 2.198319 2.309201 2.137743 1.914986 2.234235 1.908302 2.094028 1.988727 1.813940 1.896326 2.066317 2.017315 1.718801 1.875511 2.015471 2.009891 2.050785 1.973407 2.027791 2.045270 3.021510 2.686886 2.823036 2.919721 3.019564 2.827633 3.072749 3.014757 3.067071 3.092161 3.054608 2.928873 2.826458 2.990009 2.936040 2.743682 2.962946 2.998221 2.781582 2.717175 2.682953 2.735109 2.640509 2.579706 2.805274 3.014176 2.640394 2.899300 2.755772 2.651361 2.677883 2.647760 2.683669 2.669481 2.673276 2.579660 2.708403 2.716890 2.596826 2.596387 2.696272 2.729927 2.779655 2.764709 2.719013 2.651565 2.729615 2.674565 2.797028 2.831485 2.780957 2.794770 2.902016 3.013389 2.928411 3.000923 3.084437 3.124488 57.422562 57.417602 57.417825 57.418601 57.414271 57.412336 57.412246 57.405477 57.398023 57.398322 57.387393 57.384405 57.365794 57.382526 57.387931 57.367973 57.391692 57.385828 57.393911 57.391719 7.792551357512D+02 PT6052.800S 2018-03-16T01:47:14.000+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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S 1.17431 0.81407 0.72162 0.55094 0.87307 0.88312 0.86742 0.03743 0.07401 0.01789 1.17431 0.81407 0.72162 0.55128 0.87522 0.88090 0.86745 0.03190 0.08006 0.01869 1.17431 0.81399 0.71709 0.60739 0.87062 0.87990 0.86810 0.01615 0.03602 0.01803 1.17431 0.81399 0.71729 0.60646 0.88975 0.86302 0.86592 0.05745 0.00180 0.01026 1.17427 0.81407 0.71876 0.67913 0.88631 0.89282 0.88905 0.15409 0.20299 0.19987 1.17427 0.81408 0.71877 0.67905 0.87642 0.90293 0.88888 0.12808 0.23023 0.19768 1.17428 0.81416 0.72179 0.63817 0.87876 0.89636 0.89073 0.11857 0.17769 0.16674 1.17428 0.81416 0.72186 0.63793 0.87969 0.89535 0.89079 0.11813 0.17495 0.16960 1.17428 0.81422 0.72280 0.62015 0.90333 0.88755 0.87161 0.16574 0.16576 0.08761 1.17428 0.81422 0.72278 0.62025 0.88268 0.90540 0.87443 0.14719 0.17728 0.09465 1.17428 0.81411 0.72141 0.64529 0.86958 0.88147 0.91390 0.09316 0.14238 0.24260 1.17428 0.81412 0.72185 0.64408 0.88310 0.86983 0.91237 0.15173 0.08481 0.22802 1.17428 0.81416 0.72266 0.61885 0.87017 0.87934 0.91392 0.06112 0.13960 0.19787 1.17429 0.81418 0.72416 0.61141 0.88071 0.86849 0.91280 0.14068 0.04979 0.18537 1.17429 0.81420 0.72399 0.61256 0.87058 0.87901 0.91247 0.05331 0.13938 0.20168 1.17429 0.81426 0.72453 0.60128 0.88350 0.86482 0.91244 0.13594 0.06114 0.18648 1.17430 0.81422 0.72523 0.60547 0.86962 0.87791 0.91238 0.05604 0.12927 0.20031 1.17423 0.81433 0.72640 0.67341 0.90025 0.90131 0.91745 0.18938 0.18945 0.22817 1.17429 0.81427 0.72483 0.59910 0.86437 0.88172 0.91404 0.04969 0.14524 0.19342 1.17423 0.81433 0.72650 0.67249 0.88461 0.91495 0.91911 0.15588 0.21785 0.23069 0.51617 0.26215 0.51615 0.26215 0.51588 0.30551 0.51586 0.30572 0.51716 0.26874 0.51645 0.28091 0.51713 0.26871 0.51644 0.28117 0.51534 0.28546 0.51678 0.28497 0.51534 0.28546 0.51679 0.28503 0.51667 0.28528 0.51514 0.28969 0.51667 0.28528 0.51514 0.28965 0.51729 0.27406 0.51610 0.28007 0.51593 0.28313 0.51709 0.27772 0.51534 0.28932 0.51604 0.28720 0.51501 0.29468 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1.17410 1.18272 1.19488 1.20057 1.20301 1.20849 1.21476 1.23121 1.23536 1.25834 1.26537 1.28676 1.31848 1.34673 1.35857 1.41455 1.41570 1.46124 1.47451 1.50353 1.54455 1.57745 1.59186 22.45643 22.51344 22.52875 22.57020 22.59272 22.61138 22.61754 22.63011 22.64645 22.66210 22.67321 22.67799 22.68811 22.69604 22.70614 22.71261 22.72606 22.72845 22.73337 22.75828 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -9.88638 -9.88608 -9.88421 -9.88414 -9.88332 -9.88318 -9.88138 -9.88128 -9.88102 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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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S 1.17432 0.81408 0.72142 0.55387 0.87039 0.88165 0.86574 0.03867 0.07999 0.01551 1.17432 0.81408 0.72143 0.55420 0.87182 0.87977 0.86568 0.03514 0.08568 0.01661 1.17434 0.81400 0.71797 0.61631 0.86467 0.87575 0.86617 0.01421 0.02736 0.02796 1.17434 0.81401 0.71818 0.61443 0.88823 0.85594 0.86365 0.04312 -0.00126 0.02088 1.17430 0.81409 0.71872 0.68440 0.88130 0.89084 0.88452 0.14820 0.20417 0.19440 1.17430 0.81409 0.71878 0.68437 0.87240 0.90020 0.88427 0.13319 0.22113 0.19391 1.17430 0.81417 0.72138 0.64411 0.87585 0.89324 0.88597 0.11823 0.17074 0.16243 1.17430 0.81417 0.72147 0.64356 0.87553 0.89340 0.88605 0.11479 0.17112 0.16494 1.17431 0.81424 0.72243 0.62840 0.89856 0.88356 0.86883 0.15717 0.16403 0.09337 1.17431 0.81424 0.72236 0.62852 0.87892 0.90003 0.87191 0.14896 0.16613 0.09957 1.17430 0.81413 0.72127 0.65267 0.86116 0.87767 0.91456 0.09212 0.14524 0.22536 1.17430 0.81413 0.72173 0.65245 0.87767 0.86192 0.91407 0.15357 0.08376 0.21409 1.17430 0.81418 0.72247 0.62411 0.86205 0.87658 0.91363 0.06152 0.14390 0.20099 1.17431 0.81420 0.72403 0.61639 0.87668 0.86093 0.91264 0.14158 0.05346 0.19267 1.17431 0.81421 0.72365 0.61887 0.86237 0.87626 0.91248 0.05051 0.14154 0.19437 1.17431 0.81427 0.72430 0.60789 0.87845 0.85632 0.91413 0.13344 0.05991 0.19031 1.17432 0.81423 0.72474 0.61237 0.86133 0.87567 0.91233 0.05276 0.13133 0.19800 1.17426 0.81436 0.72490 0.68484 0.89118 0.89296 0.91444 0.18482 0.18597 0.23197 1.17431 0.81428 0.72445 0.60693 0.85532 0.87850 0.91473 0.04710 0.14670 0.19471 1.17427 0.81436 0.72498 0.68406 0.87461 0.90897 0.91482 0.15264 0.21614 0.23237 0.51717 0.27090 0.51704 0.27066 0.51817 0.30631 0.51834 0.30695 0.51520 0.27797 0.51465 0.28797 0.51529 0.27789 0.51466 0.28775 0.51310 0.29632 0.51484 0.28998 0.51313 0.29631 0.51486 0.28983 0.51531 0.28806 0.51365 0.29524 0.51528 0.28816 0.51365 0.29497 0.51599 0.27930 0.51419 0.29184 0.51406 0.29452 0.51582 0.28259 0.51368 0.29762 0.51492 0.28926 0.51351 0.30147 0.51468 0.29220 0.51366 0.29681 0.51364 0.29924 0.51416 0.29289 0.51420 0.29035 0.51357 0.29832 0.51359 0.29790 0.51144 0.27376 0.51100 0.27907 0.51098 0.27902 0.51421 0.29071 0.51417 0.29097 0.51099 0.27923 0.51143 0.27379 0.51098 0.27922 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 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 H H -0.015637 -0.018734 0.001257 0.008493 -0.594944 -0.596624 -0.460429 -0.459332 -0.404882 -0.404935 -0.478481 -0.467709 -0.393722 -0.366893 -0.368565 -0.353326 -0.357085 -0.699686 -0.357034 -0.697204 0.211931 0.212299 0.175525 0.174704 0.206837 0.197383 0.206823 0.197583 0.190573 0.195177 0.190559 0.195311 0.196630 0.191113 0.196552 0.191378 0.204713 0.193970 0.191428 0.201592 0.188705 0.195821 0.185023 0.193118 0.189529 0.187126 0.192951 0.195451 0.188115 0.188515 0.214806 0.209931 0.210002 0.195078 0.194862 0.209781 0.214776 0.209800 0.00000 2.63770604e-03 -4.95850158e-03 -4.50561338e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0067 -0.0126 -0.0011 0.0143 -131.8257 -130.5071 -128.9553 1.1382 0.2530 0.2762 -1.3963 -0.0777 1.4741 1.1382 0.2530 0.2762 45.2210 -20.2093 -0.0820 12.8775 -1.3000 -2.8399 5.2763 -2.3757 2.0577 -0.7778 -9245.0173 -4696.6452 -797.6217 -83.1170 25.8925 -71.2026 16.1220 17.3337 22.4380 -2290.8778 -1627.2174 -893.0873 4.4062 1.2891 -30.4580 0 -783.8254918 3.235E-9 6.048E-6 -1.038148,-0.0577918,1.0959398,0.8462026,0.1881352,0.2053712 C01 [X(C20H38)] 0.0026377 -0.0049585 -0.0004506 @ -0.000004200 0.000000360 0.000006132 -0.000003627 -0.000000640 0.000003175 0.000002254 0.000011027 0.000017001 -0.000011298 -0.000011951 -0.000018769 0.000004577 -0.000004759 -0.000003237 0.000002442 -0.000000307 0.000006102 0.000002293 -0.000008130 0.000000341 -0.000002324 0.000002397 0.000008904 0.000002477 -0.000008256 0.000004602 0.000002793 -0.000002100 0.000009690 0.000000302 -0.000003998 0.000002624 0.000005885 0.000007703 -0.000001384 0.000010305 0.000007437 -0.000008265 0.000002835 -0.000003231 -0.000004591 -0.000012036 -0.000006506 0.000004543 0.000007502 0.000001380 -0.000012261 0.000001274 0.000004032 0.000001307 0.000001168 0.000005306 -0.000017629 -0.000001200 0.000001680 0.000004307 -0.000005159 0.000004854 0.000005050 -0.000001210 -0.000003735 0.000008651 0.000000627 0.000001419 0.000000761 -0.000001062 -0.000005909 -0.000010775 0.000006040 0.000006181 0.000002478 0.000000324 -0.000004783 0.000000997 -0.000002190 -0.000005328 0.000007256 -0.000002775 0.000003594 0.000001581 -0.000002744 0.000004038 -0.000002057 0.000000624 -0.000006560 0.000005972 -0.000001600 -0.000006975 0.000008999 -0.000001144 0.000003018 0.000005991 -0.000002139 0.000004372 0.000002720 -0.000002962 -0.000005184 0.000011567 -0.000003092 -0.000003723 0.000010955 -0.000003392 0.000001733 0.000008444 -0.000001248 -0.000001139 0.000005516 0.000004862 -0.000005590 0.000006752 -0.000001418 -0.000000686 0.000010029 0.000000961 0.000004710 -0.000010882 0.000002429 -0.000005514 -0.000009001 -0.000005479 -0.000000544 0.000001716 -0.000003828 -0.000003315 -0.000003460 0.000001508 0.000003023 -0.000009739 0.000002513 0.000001143 -0.000008979 -0.000000056 0.000006107 0.000004405 0.000000212 -0.000000802 0.000004739 0.000004416 0.000000898 -0.000013136 0.000001165 -0.000001851 -0.000012346 -0.000000128 0.000000557 -0.000001835 -0.000001679 0.000004666 -0.000002498 0.000004538 -0.000004192 -0.000017890 0.000001484 -0.000002302 -0.000014153 0.000004057 -0.000000562 -0.000016165 -0.000002349 0.000007078 0.000006066 0.000000018 0.000001286 0.000006775 -0.000001878 0.000007723 -0.000000406 -0.000000309 0.000007040 0.000003391 0.000000640 0.000003811 -0.000000081 240.21399999999988 AuxInfo=1/0/N:20,18,19,16,17,14,15,13,10,9,12,11,8,7,6,5,4,3,2,1/rA:58CCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s1s3;s2s4;s1;s2;s7;s8s9;s3;s4;s11;s12;s13;s14;s15;s16;s17;s19;s1;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000271337 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 168 C1[X(C20H38)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.21399999999988 0 1 AuxInfo=1/0/N:20,18,19,16,17,14,15,13,10,9,12,11,8,7,6,5,4,3,2,1/rA:58CCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s1s3;s2s4;s1;s2;s7;s8s9;s3;s4;s11;s12;s13;s14;s15;s16;s17;s19;s1;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22209.inp" -scrdir="/scratch/" chk=000271337-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 000271337 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 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 1 1 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 1.0078250 1.0078250 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 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| 0.000205 0.000056 0.098963 0.022729 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.994202e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1619.1485465760 276 632 276 79 79 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 C20H38 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 0 240.21399999999988 AuxInfo=1/0/N:20,18,19,16,17,14,15,13,10,9,12,11,8,7,6,5,4,3,2,1/rA:58CCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s1s3;s2s4;s1;s2;s7;s8s9;s3;s4;s11;s12;s13;s14;s15;s16;s17;s19;s1;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2873178 0.1519295 0.1084219 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= 19306 NPrTT= 94062 LenC2= 16301 LenP2D= 49517. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 1.17D-03 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 262 263 263 263 263 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -783.257478030938 -783.428021712878 -0.170543681940 -783.821269490781 -0.393247777903 -783.821976850965 -0.000707360184 -783.825311923610 -0.003335072645 -783.825338436363 -0.000026512753 -783.825341278539 -0.000002842176 -783.825480122909 -0.000138844370 -783.825480888456 -0.000000765548 -783.825480883164 0.000000005292 -783.825480924777 -0.000000041613 -783.825480926087 -0.000000001310 -783.825480926132 -0.000000000045 -783.825480926152 -0.000000000020 -783.825480926 14 7.792552180088e+02 -5.054254633687e+03 1.872025388176e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=741510457. IVT= 250978 IEndB= 250978 NGot= 939524096 MDV= 208640468 LenX= 208640468 LenY= 208563851 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 939523236 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=741276141. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 174 vectors produced by pass 0 Test12= 1.56D-14 1.00D-09 XBig12= 1.75D+02 1.88D+00. AX will form 174 AO Fock derivatives at one time. 174 vectors produced by pass 1 Test12= 1.56D-14 1.00D-09 XBig12= 1.78D+01 5.46D-01. 174 vectors produced by pass 2 Test12= 1.56D-14 1.00D-09 XBig12= 3.59D-02 1.09D-02. 172 vectors produced by pass 3 Test12= 1.56D-14 1.00D-09 XBig12= 5.33D-06 1.43D-04. 57 vectors produced by pass 4 Test12= 1.56D-14 1.00D-09 XBig12= 2.42D-10 1.08D-06. 3 vectors produced by pass 5 Test12= 1.56D-14 1.00D-09 XBig12= 9.65D-15 5.69D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 754 with 177 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 237.183 -10.031 215.536 0.950 1.151 181.354 324.040 1.086 323.519 0.299 0.403 318.975 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6218.200S 2018-03-16T02:16:19.000+01:00 -9.88637 -9.88609 -9.88421 -9.88413 -9.88333 -9.88319 -9.88138 -9.88127 -9.88102 -9.88093 -9.88070 -9.88069 -9.87863 -9.87854 -9.87842 -9.87840 -9.87665 -9.87659 -9.87620 -9.87610 -0.76120 -0.72958 -0.71788 -0.70456 -0.68612 -0.67623 -0.66201 -0.64683 -0.62122 -0.61371 -0.56882 -0.55951 -0.53404 -0.52360 -0.51768 -0.51135 -0.50845 -0.50600 -0.48532 -0.45438 -0.42100 -0.41487 -0.40663 -0.40040 -0.39285 -0.38619 -0.38391 -0.37550 -0.37028 -0.36435 -0.36286 -0.35824 -0.34952 -0.34277 -0.34138 -0.32673 -0.32430 -0.32187 -0.31297 -0.31086 -0.30337 -0.29924 -0.29677 -0.29448 -0.29049 -0.28258 -0.27997 -0.27845 -0.27800 -0.27322 -0.27254 -0.26931 -0.26750 -0.26282 -0.25858 -0.25090 -0.24200 -0.23073 -0.22634 0.07639 0.07893 0.08894 0.09270 0.09431 0.09809 0.10052 0.10421 0.10865 0.11514 0.11682 0.11822 0.12255 0.12722 0.13344 0.13814 0.14111 0.15006 0.15346 0.15425 0.15604 0.15953 0.16085 0.16386 0.17006 0.17186 0.17530 0.17890 0.18174 0.18182 0.18541 0.18650 0.18798 0.19044 0.19827 0.19953 0.20284 0.20333 0.20657 0.20694 0.21092 0.21510 0.21694 0.22331 0.22491 0.22878 0.23486 0.23509 0.23686 0.24146 0.24784 0.24951 0.25371 0.25831 0.26482 0.27332 0.27598 0.27947 0.28166 0.28278 0.29041 0.29590 0.29916 0.30604 0.31387 0.31671 0.32022 0.32226 0.32818 0.33133 0.33198 0.34258 0.35056 0.35657 0.36151 0.36767 0.37259 0.37751 0.38756 0.38896 0.38999 0.39924 0.40263 0.41044 0.42535 0.43186 0.43896 0.43997 0.44950 0.46018 0.47400 0.48246 0.48798 0.49239 0.49760 0.49970 0.50729 0.51157 0.51860 0.52630 0.52816 0.53570 0.54054 0.55090 0.55593 0.56165 0.58238 0.59920 0.61991 0.63036 0.65754 0.71475 0.73067 0.73605 0.75791 0.77578 0.80485 0.81605 0.84204 0.85480 0.86213 0.86463 0.87284 0.91272 0.91523 0.94106 0.95118 0.96124 0.96657 0.97282 0.98730 0.99262 0.99894 1.00633 1.01844 1.02155 1.02964 1.03998 1.04554 1.07501 1.08292 1.08569 1.08703 1.09201 1.09326 1.10211 1.11507 1.11761 1.12188 1.13527 1.15660 1.15962 1.16960 1.17370 1.17410 1.18273 1.19488 1.20057 1.20301 1.20850 1.21477 1.23121 1.23536 1.25834 1.26537 1.28676 1.31848 1.34672 1.35857 1.41456 1.41570 1.46125 1.47452 1.50353 1.54455 1.57745 1.59187 22.45643 22.51344 22.52875 22.57021 22.59272 22.61138 22.61754 22.63011 22.64645 22.66210 22.67322 22.67799 22.68811 22.69604 22.70614 22.71261 22.72606 22.72845 22.73337 22.75828 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 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 H H -0.015974 -0.018747 0.001660 0.008079 -0.594787 -0.596437 -0.460341 -0.459183 -0.404914 -0.404970 -0.478507 -0.467768 -0.393696 -0.366831 -0.368536 -0.353291 -0.357028 -0.699712 -0.357000 -0.697197 0.211978 0.212304 0.175452 0.174713 0.206832 0.197345 0.206799 0.197583 0.190569 0.195177 0.190532 0.195294 0.196635 0.191119 0.196551 0.191381 0.204686 0.193941 0.191456 0.201633 0.188686 0.195793 0.185016 0.193116 0.189512 0.187112 0.192944 0.195448 0.188092 0.188496 0.214807 0.209931 0.210009 0.195058 0.194843 0.209774 0.214773 0.209794 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 C C C C C C C C C C C C C C C C C C C C 0.196004 0.193557 0.177112 0.182792 -0.190611 -0.192055 -0.074595 -0.073357 -0.017160 -0.017037 -0.079880 -0.074678 -0.009217 0.011301 0.008087 0.035101 0.019559 -0.064966 0.032900 -0.062857 0.00000 2.40903786e-03 -5.12793664e-03 -4.81250389e-04 2.37182901e+02 -1.00310335e+01 2.15536180e+02 9.49640779e-01 1.15129708e+00 1.81353569e+02 -5.0739 -0.0010 -0.0010 0.0005 5.9657 11.3585 20.9682 34.4766 43.2788 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 19.7706 34.1293 42.2926 49.7593 51.2654 61.3820 76.1982 91.3242 104.7108 112.3506 122.3256 140.9787 152.5674 168.3189 194.0138 217.4694 219.8799 231.2273 237.2834 262.4332 288.6377 324.3311 330.8310 342.1676 358.4382 387.2557 408.3923 429.8543 433.0317 459.3519 479.3826 520.7275 536.4101 562.2112 701.1518 716.0655 723.2279 732.2232 743.7904 758.0792 787.0593 811.9782 819.3586 839.6818 848.3274 877.1542 886.4217 887.9472 898.5541 906.8059 912.8403 926.4995 963.5591 967.1018 980.4565 1001.5502 1011.7395 1016.2000 1018.2300 1043.0111 1051.9344 1056.9823 1060.5024 1069.8385 1072.6144 1073.5878 1080.0260 1081.6129 1091.1140 1105.4328 1112.2964 1126.6724 1140.2348 1147.0678 1154.6989 1175.6150 1191.4327 1195.8038 1210.6993 1216.0179 1226.9207 1233.8853 1246.1747 1249.7349 1251.6148 1268.0365 1273.9731 1275.9734 1277.9680 1284.3492 1286.6805 1288.8841 1294.4653 1300.7268 1306.0836 1306.9422 1324.9051 1326.0074 1330.6051 1331.5720 1338.7200 1340.9037 1342.8410 1346.5019 1349.9092 1352.2522 1355.3681 1359.6290 1362.8094 1367.1801 1385.8932 1387.2324 1456.0113 1460.0148 1461.6627 1462.5273 1463.3489 1465.4570 1466.0569 1467.5705 1470.7358 1471.6292 1474.2742 1474.9800 1475.5460 1476.7040 1480.0014 1483.0815 1487.9930 1488.7012 2921.4946 2934.4796 2941.2370 2942.3299 2949.1170 2949.8243 2950.5972 2951.0740 2951.9682 2953.8597 2956.9879 2959.6633 2961.2248 2961.6691 2962.9176 2964.5017 2967.3307 2968.4628 2970.8502 2971.3936 2984.2840 2990.3558 2993.1640 3000.6710 3002.6951 3006.7260 3011.0112 3013.1002 3014.2841 3021.9021 3023.6141 3032.6966 3033.8220 3038.4273 3067.3064 3068.0638 3069.7267 3070.0152 3.3010 3.2885 2.6937 3.0926 1.5488 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1.0365 1.0367 1.0960 1.0957 1.0982 1.1010 1.1001 1.1014 1.1004 1.0986 1.0989 1.0973 1.1038 1.1035 1.1034 1.1042 1.1006 1.1007 1.0992 1.0993 0.0008 0.0023 0.0028 0.0045 0.0024 0.0041 0.0100 0.0144 0.0157 0.0132 0.0200 0.0256 0.0405 0.0458 0.0718 0.0335 0.0406 0.0825 0.0563 0.1186 0.1054 0.1178 0.1359 0.2037 0.1731 0.2834 0.3278 0.3309 0.3559 0.3023 0.3117 0.4609 0.2931 0.6269 0.7124 0.3806 0.3398 0.3739 0.5357 0.5517 0.4457 0.5886 0.6273 0.7445 1.0091 0.6152 0.8553 0.8987 0.8302 0.7860 0.8424 0.7776 1.1125 0.9251 0.8697 1.2980 1.7435 1.3855 1.4025 1.5257 1.3405 0.9658 1.0575 1.3071 1.6312 1.2222 1.4269 1.0196 1.2921 1.4557 1.5969 1.9578 1.5242 0.9720 1.8204 1.8803 1.2129 1.3817 1.2634 1.2202 1.1839 1.2321 1.2043 1.1897 1.1854 1.2577 1.2134 1.1702 1.2066 1.0834 1.0490 1.1323 1.0952 1.2655 1.3591 1.2979 1.3494 1.4371 1.4668 1.4641 1.6706 1.5520 1.6155 1.6467 1.6624 1.7321 1.8043 1.5855 1.6645 1.6973 1.3755 1.3805 1.3519 1.3580 1.3604 1.3580 1.3573 1.3709 1.3681 1.3655 1.3716 1.3795 1.3888 1.3370 1.3395 1.3823 1.3875 1.4060 1.4195 1.4249 5.4232 5.4757 5.4684 5.4420 5.4280 5.4529 5.4479 5.4569 5.4378 5.4505 5.4776 5.4909 5.4844 5.4847 5.5149 5.5501 5.5014 5.5054 5.3897 5.3931 5.7512 5.7730 5.7966 5.8408 5.8437 5.8667 5.8779 5.8763 5.8830 5.9039 5.9456 5.9798 5.9838 6.0059 6.1011 6.1044 6.1029 6.1044 0.0006 0.0048 0.0055 0.0084 0.0044 0.0054 0.0028 0.0123 0.0094 0.0063 0.0056 0.0127 0.0424 0.0363 0.0067 0.0045 0.0428 0.0421 0.0449 0.0962 0.1653 0.1177 0.0525 0.0587 0.0270 0.0728 0.3232 0.1700 0.0229 0.1891 0.0156 0.0331 0.7444 3.0386 7.4970 1.2904 14.8650 0.7860 1.2603 1.4919 0.3596 1.4391 2.0468 3.6708 6.1503 0.2999 9.0115 1.2096 2.5215 1.9764 2.1579 3.4502 7.0983 3.2091 5.0485 1.3133 0.5028 1.3117 4.2778 0.6948 0.2345 0.7337 1.4541 1.5047 0.2614 2.0046 0.1181 1.1102 8.0227 3.6809 0.0440 7.4625 3.0102 0.3674 1.7191 0.3738 8.0415 0.3598 0.2191 1.6626 3.3611 0.7636 0.6752 1.1601 1.8224 0.3373 1.7315 2.3742 0.8481 1.9281 0.1446 1.4425 0.4935 0.4489 0.2994 3.8327 0.0287 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