Gaussian 09 GINC-KIMIK2029 CBGUSER 000216622 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 322.2548999999998 0 1 AuxInfo=1/0/N:18,26,16,22,24,17,15,21,12,13,14,9,10,11,23,6,7,8,20,25,19,5,4,3,2,1/E:(9,10,11)(12,13,14)(16,17,18)/CRV:4.3,5.3,8.3,15.3,19.3,20.3,21.3,26.1/rA:59O1NNNCCCCCCCCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;;;;s5s6;s5s7;s5s8;s6s7;s6s8;s7s8;s2;s2;s3s15;s16;s1s3;s19;s20;s20;s21;s22;s4s23s24;s23;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s3;s21;s22;s24;s26;s26;s26;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29750.inp" -scrdir="/scratch/" chk=000216622.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 000216622 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 17 18 18 18 19 20 20 21 21 22 22 23 23 24 24 26 26 26 19 5 15 16 17 19 51 25 58 59 9 10 11 9 12 13 27 10 12 14 28 11 13 14 29 30 31 32 33 34 35 36 37 38 39 40 41 17 42 43 18 44 45 46 47 48 49 50 20 21 22 23 52 24 53 25 26 25 54 55 56 57 1.2222 1.5077 1.4865 1.5029 1.4787 1.3979 1.0114 1.4131 1.01 1.0095 1.5559 1.5554 1.5567 1.542 1.544 1.5439 1.113 1.5423 1.5439 1.5431 1.1131 1.5413 1.544 1.5433 1.1131 1.1063 1.1029 1.1056 1.1043 1.1053 1.1056 1.1031 1.1036 1.1035 1.1035 1.1038 1.1033 1.5483 1.1166 1.111 1.5277 1.1155 1.1131 1.1134 1.1185 1.0946 1.1034 1.0965 1.4932 1.4045 1.3985 1.3943 1.0934 1.3931 1.0902 1.4244 1.4942 1.4113 1.0871 1.1002 1.0995 1.0984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 15 17 17 19 25 25 58 2 2 2 9 9 10 9 9 9 12 12 13 10 10 10 12 12 14 11 11 11 13 13 14 5 5 5 6 6 30 5 5 5 7 7 32 5 5 5 8 8 34 6 6 6 7 7 36 6 6 6 8 8 38 7 7 7 8 8 40 2 2 2 17 17 42 2 2 2 18 18 44 3 3 3 15 15 46 16 16 16 48 48 49 1 1 3 19 19 21 20 20 23 20 20 24 21 21 25 22 22 25 4 4 23 23 23 23 55 55 56 2 2 2 3 3 3 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 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 15 16 16 19 51 51 58 59 59 9 10 11 10 11 11 12 13 27 13 27 27 12 14 28 14 28 28 13 14 29 14 29 29 6 30 31 30 31 31 7 32 33 32 33 33 8 34 35 34 35 35 7 36 37 36 37 37 8 38 39 38 39 39 8 40 41 40 41 41 17 42 43 42 43 43 18 44 45 44 45 45 15 46 47 46 47 47 48 49 50 49 50 50 3 20 20 21 22 22 23 52 52 24 53 53 25 26 26 25 54 54 23 24 24 55 56 57 56 57 57 115.8094 113.486 112.3796 120.3726 117.444 121.8757 116.2961 116.785 112.1391 113.703 109.2836 107.8394 108.9668 109.0656 107.8202 109.587 109.588 109.2564 109.5381 109.4348 109.4225 109.661 109.6236 109.133 109.5173 109.4449 109.4467 109.6543 109.5714 109.1776 109.5292 109.4404 109.4538 109.9645 110.1586 110.3874 110.011 109.948 106.3115 110.1855 109.4313 110.7319 110.2881 109.865 106.2689 110.2017 110.6654 109.403 110.0702 110.5437 105.8755 109.3808 110.3358 110.2429 110.3331 110.2437 106.2708 109.4276 110.2734 110.2905 110.2708 110.2683 106.2746 109.1505 110.2916 110.4026 110.2569 110.4013 106.3146 115.9038 106.7375 109.2345 109.0603 109.803 105.5672 112.0265 107.2071 112.2426 109.0271 109.4624 106.6641 110.8024 109.6789 108.6522 110.8004 109.8773 106.9286 110.8537 112.1065 111.5294 106.9789 107.7687 107.3681 120.7913 124.1805 114.9965 118.2575 121.665 120.0434 120.9958 118.9169 120.0853 120.0827 120.3733 119.5375 118.7446 120.1283 121.127 120.1514 119.7254 120.1213 120.9058 119.0076 119.971 111.348 112.156 111.764 106.5341 108.2661 106.4796 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 16 16 16 5 5 5 16 16 16 5 5 5 15 15 15 19 19 19 51 51 51 17 17 51 51 58 58 59 59 2 2 2 10 10 10 11 11 11 2 2 2 9 9 9 11 11 11 2 2 2 9 9 9 10 10 10 12 12 12 13 13 13 27 27 27 9 9 9 13 13 13 27 27 27 9 9 9 12 12 12 27 27 27 12 12 12 14 14 14 28 28 28 10 10 10 14 14 14 28 28 28 10 10 10 12 12 12 28 28 28 13 13 13 14 14 14 29 29 29 11 11 11 14 14 14 29 29 29 11 11 11 13 13 13 29 29 29 2 2 2 42 42 42 43 43 43 2 2 2 44 44 44 45 45 45 1 1 3 3 19 19 22 22 19 19 21 21 20 20 52 52 20 20 53 53 21 21 26 26 21 21 21 25 25 25 22 22 54 54 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 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 23 24 24 24 24 5 5 5 5 5 5 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 25 25 25 25 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 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 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 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 25 25 25 25 9 10 11 9 10 11 17 42 43 17 42 43 18 44 45 18 44 45 15 46 47 15 46 47 1 20 1 20 23 24 23 24 6 30 31 6 30 31 6 30 31 7 32 33 7 32 33 7 32 33 8 34 35 8 34 35 8 34 35 5 30 31 5 30 31 5 30 31 7 36 37 7 36 37 7 36 37 8 38 39 8 38 39 8 38 39 5 32 33 5 32 33 5 32 33 6 36 37 6 36 37 6 36 37 8 40 41 8 40 41 8 40 41 5 34 35 5 34 35 5 34 35 6 38 39 6 38 39 6 38 39 7 40 41 7 40 41 7 40 41 3 46 47 3 46 47 3 46 47 48 49 50 48 49 50 48 49 50 21 22 21 22 23 52 23 52 24 53 24 53 25 26 25 26 25 54 25 54 4 24 4 24 55 56 57 55 56 57 4 23 4 23 -71.4997 50.4835 167.4323 60.6659 -177.3509 -60.4021 77.0452 -161.2765 -47.5897 -55.6327 66.0456 179.7324 171.5422 51.9746 -64.832 -54.6463 -174.214 68.9795 -87.7677 149.5956 33.0375 85.9814 -36.6553 -153.2134 -4.7057 177.2616 -178.172 3.7954 161.3963 -22.5136 25.3148 -158.5951 -179.0273 59.5601 -57.5444 58.8142 -62.5984 -179.7029 -58.6478 179.9396 62.8351 176.6262 55.1975 -61.6206 -58.5827 179.9886 63.1705 59.6652 -61.7635 -178.5816 -177.6396 60.3821 -55.9012 58.4403 -63.538 -179.8213 -59.7441 178.2775 61.9943 -60.159 61.3418 178.0959 60.0663 -178.4329 -61.6789 179.9464 -58.5528 58.2013 60.4323 -61.1157 -178.1903 -59.8234 178.6287 61.5541 -179.7823 58.6697 -58.4049 -60.4793 178.0598 60.9896 59.7758 -61.6852 -178.7554 179.7423 58.2813 -58.7889 59.6175 -179.4654 -62.6486 -60.6501 60.267 177.0837 179.494 -59.589 57.2278 -60.1098 61.4398 178.5132 60.2225 -178.2279 -61.1545 -179.7954 -58.2459 58.8275 59.9393 -61.3369 -178.5351 -60.4158 178.308 61.1097 179.6032 58.327 -58.8712 -59.5199 62.8099 179.4209 60.7258 -176.9444 -60.3333 -179.414 -57.0842 59.5269 60.1661 -178.3714 -61.3161 -60.1053 61.3572 178.4125 179.8995 -58.638 58.4173 -59.9754 61.3219 178.4982 60.3465 -178.3562 -61.1798 -179.6665 -58.3692 58.8072 166.7322 -71.2849 46.6557 46.2999 168.2828 -73.7766 -68.9262 53.0567 170.9973 -166.6149 73.9118 -46.5261 -48.1202 -167.5935 71.9686 68.2124 -51.2609 -171.6988 -49.1803 128.6958 128.7767 -53.3472 179.0321 -0.4632 1.1204 -178.375 -178.5128 0.552 -0.674 178.3908 -0.5761 179.3413 178.9134 -1.1692 -0.295 -179.8055 -179.3676 1.1219 175.6576 -0.3951 -4.2589 179.6884 -121.4432 -2.1642 117.3323 58.4721 177.7512 -62.7524 -175.2952 0.8323 4.2132 -179.6592 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 24753 NPrTT= 123901 LenC2= 19494 LenP2D= 59533. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 5.17D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 354 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00334 0.00362 0.00393 0.00587 0.00633 0.00699 0.00785 0.00904 0.00916 0.00926 0.01030 0.01054 0.01064 0.01088 0.01181 0.01339 0.01497 0.01508 0.01539 0.01679 0.01769 0.01839 0.01910 0.02034 0.02078 0.02096 0.02122 0.02127 0.02776 0.02801 0.03869 0.03965 0.04063 0.04126 0.04133 0.04446 0.04470 0.04545 0.04588 0.04608 0.04624 0.04650 0.04685 0.04859 0.04974 0.05106 0.05142 0.05311 0.05359 0.05443 0.05457 0.05470 0.05602 0.05810 0.06098 0.06360 0.06582 0.07104 0.07143 0.07171 0.07243 0.07648 0.07705 0.07729 0.07791 0.07824 0.08005 0.08057 0.08126 0.08701 0.08732 0.09120 0.09259 0.09312 0.09393 0.09818 0.10024 0.10140 0.12755 0.12984 0.13534 0.14917 0.15051 0.15486 0.15776 0.15870 0.15939 0.15999 0.16000 0.16000 0.16001 0.16001 0.16010 0.16045 0.16070 0.21613 0.22105 0.22354 0.23044 0.23305 0.23411 0.23819 0.24430 0.24532 0.24567 0.24731 0.24798 0.24850 0.24957 0.24989 0.25194 0.25354 0.25733 0.25868 0.26132 0.26388 0.27491 0.27868 0.27991 0.28063 0.28379 0.29805 0.30844 0.31762 0.31889 0.32131 0.32198 0.32224 0.32258 0.32277 0.32280 0.32520 0.32618 0.32852 0.33035 0.33064 0.33091 0.33133 0.33248 0.33275 0.33285 0.33293 0.33300 0.33316 0.33333 0.33365 0.33489 0.33637 0.33733 0.33793 0.33991 0.34042 0.34287 0.34455 0.34774 0.34941 0.35139 0.36763 0.40041 0.40341 0.41333 0.42812 0.44001 0.44252 0.45563 0.45676 0.45801 0.45913 0.46044 0.48152 0.84653 RFO step: Lambda=-1.14395363D-07. 1 2 0.00107501 0.00000080 0.00000029 0.00000011 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 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 2.41653 2.84658 2.78546 2.81129 2.78111 2.62448 1.92559 2.63547 1.91958 1.91816 2.96499 2.94294 2.95539 2.93691 2.93176 2.93428 2.09513 2.93620 2.93350 2.93009 2.09470 2.93352 2.93401 2.93042 2.09433 2.09508 2.09330 2.09425 2.09437 2.09235 2.09199 2.09608 2.09486 2.09539 2.09527 2.09468 2.09510 2.96386 2.08580 2.08435 2.91668 2.08765 2.11222 2.08891 2.08715 2.09051 2.08652 2.08883 2.83296 2.68357 2.68380 2.65702 2.07102 2.65548 2.07351 2.71249 2.86744 2.69198 2.07323 2.09630 2.08255 2.09641 2.09078 2.01813 1.99352 2.11644 2.07639 2.09035 2.10543 2.11371 2.06398 1.98356 1.93353 1.90023 1.88364 1.88988 1.86917 1.91079 1.91064 1.90632 1.91055 1.91331 1.91219 1.91161 1.91845 1.89637 1.90987 1.91296 1.91450 1.91234 1.90805 1.90413 1.91175 1.91334 1.91417 1.93653 1.91411 1.91566 1.91852 1.90887 1.86891 1.94154 1.90690 1.92559 1.91847 1.89242 1.87783 1.94496 1.92548 1.88664 1.90344 1.93448 1.86734 1.90697 1.92050 1.92313 1.92249 1.92024 1.87036 1.91010 1.92024 1.91985 1.92137 1.92146 1.87058 1.90176 1.92220 1.92124 1.92032 1.92494 1.87340 2.04229 1.88421 1.91677 1.85633 1.90260 1.85147 1.98344 1.87785 1.96624 1.89122 1.88690 1.85240 1.94735 1.89325 1.88150 1.93963 1.90542 1.89510 1.91046 1.95670 1.92693 1.87355 1.89050 1.90385 2.10670 2.12980 2.04659 2.05146 2.17219 2.05940 2.14042 2.04437 2.09838 2.10744 2.11713 2.05807 2.06923 2.11812 2.09583 2.10681 2.09243 2.08389 2.10058 2.09966 2.08292 1.95342 1.93427 1.95221 1.87258 1.87536 1.87187 -1.60982 0.51437 2.56548 0.88661 3.01079 -1.22129 1.33625 -2.85531 -0.84405 -1.16870 0.92292 2.93418 2.79871 0.70487 -1.33076 -0.95210 -3.04594 1.20162 -1.42349 2.71743 0.66847 1.71594 -0.42633 -2.47528 -0.06564 3.09068 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2.63545 1.91959 1.91815 2.96489 2.94296 2.95542 2.93698 2.93177 2.93425 2.09512 2.93617 2.93349 2.93007 2.09470 2.93353 2.93401 2.93038 2.09432 2.09510 2.09332 2.09428 2.09434 2.09233 2.09200 2.09608 2.09486 2.09540 2.09528 2.09469 2.09511 2.96377 2.08581 2.08440 2.91662 2.08765 2.11221 2.08892 2.08723 2.09050 2.08656 2.08882 2.83293 2.68354 2.68383 2.65696 2.07104 2.65543 2.07351 2.71255 2.86741 2.69200 2.07324 2.09632 2.08257 2.09643 2.09065 2.01815 1.99329 2.11636 2.07650 2.09033 2.10542 2.11371 2.06399 1.98359 1.93353 1.90022 1.88368 1.88986 1.86913 1.91079 1.91065 1.90633 1.91052 1.91332 1.91218 1.91160 1.91841 1.89640 1.90992 1.91295 1.91450 1.91237 1.90805 1.90412 1.91174 1.91334 1.91416 1.93653 1.91411 1.91566 1.91849 1.90890 1.86892 1.94157 1.90695 1.92559 1.91844 1.89235 1.87785 1.94495 1.92548 1.88661 1.90340 1.93454 1.86736 1.90697 1.92049 1.92314 1.92248 1.92025 1.87037 1.91010 1.92022 1.91987 1.92137 1.92144 1.87060 1.90176 1.92222 1.92121 1.92031 1.92496 1.87342 2.04208 1.88404 1.91697 1.85620 1.90290 1.85149 1.98322 1.87803 1.96615 1.89125 1.88691 1.85251 1.94721 1.89340 1.88151 1.93963 1.90543 1.89506 1.91041 1.95673 1.92695 1.87363 1.89047 1.90380 2.10665 2.12990 2.04654 2.05144 2.17218 2.05942 2.14040 2.04439 2.09838 2.10743 2.11708 2.05812 2.06925 2.11809 2.09584 2.10681 2.09243 2.08389 2.10064 2.09961 2.08291 1.95338 1.93427 1.95223 1.87262 1.87540 1.87183 -1.60987 0.51439 2.56543 0.88595 3.01021 -1.22193 1.33726 -2.85474 -0.84345 -1.16719 0.92400 2.93529 2.79918 0.70533 -1.33050 -0.95216 -3.04602 1.20134 -1.42388 2.71701 0.66801 1.71572 -0.42657 -2.47557 -0.06531 3.09122 3.07829 -0.04837 3.13738 0.00337 0.00817 -3.12583 -3.11748 1.04293 -1.00570 1.01395 -1.10882 3.12573 -1.00379 -3.12657 1.10799 3.08780 0.96661 -1.09448 -1.01349 -3.13468 1.08741 1.01782 -1.10338 3.11872 -3.11918 1.04698 -0.98931 0.99949 -1.11753 3.12936 -1.02772 3.13844 1.10215 -1.04810 1.07210 3.11932 1.04626 -3.11672 -1.06951 3.13994 -1.02304 1.02417 1.04799 -1.06480 -3.12350 -1.04646 3.12394 1.06524 3.13885 1.02606 -1.03264 -1.05281 3.11713 1.06030 1.04172 -1.07152 -3.12835 3.14029 1.02705 -1.02978 1.04729 -3.12141 -1.07312 -1.05162 1.06287 3.11116 3.13645 -1.03225 1.01604 -1.04494 1.06664 3.12479 1.05915 -3.11246 -1.05431 -3.12391 -1.01233 1.04582 1.03797 -1.06992 -3.13223 -1.06196 3.11334 1.05103 3.12205 1.01417 -1.04814 -1.03443 1.09540 -3.13636 1.06080 -3.09256 -1.04114 -3.12921 -0.99937 1.05204 1.04449 -3.12615 -1.06767 -1.04849 1.06406 3.12254 3.13362 -1.03702 1.02146 -1.03923 1.06982 3.13326 1.05638 -3.11775 -1.05431 -3.12623 -1.01718 1.04626 2.95368 -1.21388 0.87595 0.84776 2.96338 -1.22997 -1.14174 0.97388 3.06371 -2.96137 1.24471 -0.88187 -0.87502 -2.95212 1.20448 1.12563 -0.95147 -3.07805 -0.21736 2.90583 2.90909 -0.25092 3.14138 0.00533 0.01698 -3.11907 -3.13685 -0.03196 -0.01375 3.09115 -0.00609 3.13892 3.12980 -0.00838 0.00001 3.13050 -3.10609 0.02440 3.14101 -0.00810 -0.00396 3.13012 -2.08730 0.00235 2.09024 1.05776 -3.13577 -1.04789 -3.13796 0.01114 0.01468 -3.11940 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000012 0.005836 0.001075 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.881421e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 17 18 18 18 19 20 20 21 21 22 22 23 23 24 24 26 26 26 19 5 15 16 17 19 51 25 58 59 9 10 11 9 12 13 27 10 12 14 28 11 13 14 29 30 31 32 33 34 35 36 37 38 39 40 41 17 42 43 18 44 45 46 47 48 49 50 20 21 22 23 52 24 53 25 26 25 54 55 56 57 1.2788 1.5063 1.474 1.4877 1.4717 1.3888 1.019 1.3946 1.0158 1.015 1.569 1.5573 1.5639 1.5541 1.5514 1.5528 1.1087 1.5538 1.5523 1.5505 1.1085 1.5524 1.5526 1.5507 1.1083 1.1087 1.1077 1.1082 1.1083 1.1072 1.107 1.1092 1.1086 1.1088 1.1088 1.1085 1.1087 1.5684 1.1038 1.103 1.5434 1.1047 1.1177 1.1054 1.1045 1.1062 1.1041 1.1054 1.4991 1.4201 1.4202 1.406 1.0959 1.4052 1.0973 1.4354 1.5174 1.4245 1.0971 1.1093 1.102 1.1094 -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 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 5 5 15 17 17 19 25 25 58 2 2 2 9 9 10 9 9 9 12 12 13 10 10 10 12 12 14 11 11 11 13 13 14 5 5 5 6 6 30 5 5 5 7 7 32 5 5 5 8 8 34 6 6 6 7 7 36 6 6 6 8 8 38 7 7 7 8 8 40 2 2 2 17 17 42 2 2 2 18 18 44 3 3 3 15 15 46 16 16 16 48 48 49 1 1 3 19 19 21 20 20 23 20 20 24 21 21 25 22 22 25 4 4 23 23 23 23 55 55 56 2 2 2 3 3 3 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 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 15 16 16 19 51 51 58 59 59 9 10 11 10 11 11 12 13 27 13 27 27 12 14 28 14 28 28 13 14 29 14 29 29 6 30 31 30 31 31 7 32 33 32 33 33 8 34 35 34 35 35 7 36 37 36 37 37 8 38 39 38 39 39 8 40 41 40 41 41 17 42 43 42 43 43 18 44 45 44 45 45 15 46 47 46 47 47 48 49 50 49 50 50 3 20 20 21 22 22 23 52 52 24 53 53 25 26 26 25 54 54 23 24 24 55 56 57 56 57 57 119.7926 115.6301 114.2202 121.2631 118.9686 119.7682 120.6322 121.1069 118.2576 113.6498 110.7834 108.8751 107.9245 108.2822 107.0957 109.4802 109.4715 109.2243 109.4663 109.6246 109.5602 109.5274 109.9191 108.6541 109.4274 109.6047 109.693 109.569 109.3234 109.0988 109.535 109.6262 109.6739 110.9553 109.6706 109.7594 109.9233 109.3701 107.0808 111.2421 109.2571 110.3283 109.92 108.4279 107.5918 111.4378 110.322 108.0966 109.0591 110.8376 106.9908 109.2612 110.0367 110.1875 110.1507 110.0218 107.1636 109.4407 110.0216 109.9993 110.0863 110.0914 107.1766 108.9627 110.1338 110.0791 110.0265 110.291 107.338 117.0146 107.9575 109.8231 106.3598 109.0109 106.0814 113.6425 107.5929 112.6574 108.3592 108.1114 106.1346 111.5748 108.4752 107.802 111.1326 109.1726 108.5814 109.4613 112.1106 110.4052 107.3465 108.3174 109.0824 120.7048 122.0285 117.261 117.5399 124.4571 117.9948 122.637 117.1338 120.2284 120.7473 121.3024 117.9185 118.5583 121.3591 120.0823 120.7116 119.8875 119.3979 120.3545 120.3016 119.3425 111.9229 110.8256 111.8534 107.2912 107.4501 107.2501 -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 = -0.0001|-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 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 15 15 15 16 16 16 5 5 5 16 16 16 5 5 5 15 15 15 19 19 19 51 51 51 17 17 51 51 58 58 59 59 2 2 2 10 10 10 11 11 11 2 2 2 9 9 9 11 11 11 2 2 2 9 9 9 10 10 10 12 12 12 13 13 13 27 27 27 9 9 9 13 13 13 27 27 27 9 9 9 12 12 12 27 27 27 12 12 12 14 14 14 28 28 28 10 10 10 14 14 14 28 28 28 10 10 10 12 12 12 28 28 28 13 13 13 14 14 14 29 29 29 11 11 11 14 14 14 29 29 29 11 11 11 13 13 13 29 29 29 2 2 2 42 42 42 43 43 43 2 2 2 44 44 44 45 45 45 1 1 3 3 19 19 22 22 19 19 21 21 20 20 52 52 20 20 53 53 21 21 26 26 21 21 21 25 25 25 22 22 54 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 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 23 24 24 24 5 5 5 5 5 5 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 25 25 25 25 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 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 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 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 25 25 25 9 10 11 9 10 11 17 42 43 17 42 43 18 44 45 18 44 45 15 46 47 15 46 47 1 20 1 20 23 24 23 24 6 30 31 6 30 31 6 30 31 7 32 33 7 32 33 7 32 33 8 34 35 8 34 35 8 34 35 5 30 31 5 30 31 5 30 31 7 36 37 7 36 37 7 36 37 8 38 39 8 38 39 8 38 39 5 32 33 5 32 33 5 32 33 6 36 37 6 36 37 6 36 37 8 40 41 8 40 41 8 40 41 5 34 35 5 34 35 5 34 35 6 38 39 6 38 39 6 38 39 7 40 41 7 40 41 7 40 41 3 46 47 3 46 47 3 46 47 48 49 50 48 49 50 48 49 50 21 22 21 22 23 52 23 52 24 53 24 53 25 26 25 26 25 54 25 54 4 24 4 24 55 56 57 55 56 57 4 23 4 -92.2356 29.4711 146.9911 50.7988 172.5056 -69.9745 76.5614 -163.5975 -48.3607 -66.9618 52.8793 168.1161 160.354 40.3862 -76.2467 -54.5516 -174.5194 68.8477 -81.5598 155.6971 38.3005 98.3164 -24.4267 -141.8233 -3.761 177.0831 176.3638 -2.7921 179.7719 0.2076 0.4369 -179.1273 -178.6161 59.7554 -57.622 58.1004 -63.5282 179.0945 -57.5103 -179.1388 63.4838 176.9188 55.3845 -62.704 -58.0713 -179.6056 62.3059 58.3153 -63.2191 178.6924 -178.7192 59.9808 -56.6893 57.2643 -64.0356 179.2942 -58.8853 179.8148 63.1446 -60.0544 61.426 178.7222 59.9452 -178.5744 -61.2781 179.9034 -58.6162 58.68 60.0444 -61.0109 -178.9651 -59.9584 178.9863 61.0322 179.8413 58.786 -59.1682 -60.3252 178.5944 60.7476 59.6829 -61.3975 -179.2443 179.9226 58.8422 -59.0046 60.0069 -178.8461 -61.4856 -60.2504 60.8965 178.257 179.7079 -59.1451 58.2154 -59.8689 61.117 179.0397 60.688 -178.326 -60.4033 -178.985 -57.999 59.9237 59.4689 -61.3045 -179.4658 -60.8491 178.3775 60.2162 178.8778 58.1045 -60.0569 -59.2693 62.7634 -179.7011 60.778 -177.1893 -59.6538 -179.2906 -57.2579 60.2776 59.8481 -179.1106 -61.1688 -60.0699 60.9714 178.9132 179.5466 -59.4122 58.5297 -59.541 61.2981 179.5233 60.5272 -178.6337 -60.4085 -179.1184 -58.2793 59.946 169.1988 -69.5911 50.15 48.5122 169.7223 -70.5366 -65.4721 55.7379 175.479 -169.6485 71.347 -50.4989 -50.1157 -169.1202 69.0338 64.5048 -54.4997 -176.3457 -12.4332 166.5014 166.7107 -14.3548 179.9772 0.2955 0.9722 -178.7095 -179.7158 -1.8115 -0.7857 177.1186 -0.3521 179.8487 179.32 -0.4791 0.0018 179.3647 -177.9717 1.3912 179.9732 -0.4583 -0.225 179.3434 -119.6203 0.1074 119.7368 60.5836 -179.6887 -60.0593 -179.798 0.6333 0.836 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 322.2548999999998 AuxInfo=1/0/N:18,26,16,22,24,17,15,21,12,13,14,9,10,11,23,6,7,8,20,25,19,5,4,3,2,1/E:(9,10,11)(12,13,14)(16,17,18)/CRV:4.3,5.3,8.3,15.3,19.3,20.3,21.3,26.1/rA:59O1NNNCCCCCCCCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;;;;s5s6;s5s7;s5s8;s6s7;s6s8;s7s8;s2;s2;s3s15;s16;s1s3;s19;s20;s20;s21;s22;s4s23s24;s23;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s3;s21;s22;s24;s26;s26;s26;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5541795 0.0702957 0.0672807 -9.94649 -9.92027 -9.91781 -9.90781 -9.90385 -9.90231 -9.89871 -9.89836 -9.89792 -9.89680 -9.89304 -9.89004 -9.88971 -9.88778 -9.87888 -9.87790 -9.87741 -9.87687 -9.87567 -9.87344 -9.85391 -0.95759 -0.84849 -0.83277 -0.81915 -0.77480 -0.77192 -0.70842 -0.68900 -0.68851 -0.68506 -0.67829 -0.66079 -0.63049 -0.62189 -0.59644 -0.59342 -0.57363 -0.55250 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0.30527 0.31178 0.31462 0.31866 0.32374 0.32930 0.33556 0.34183 0.34425 0.35134 0.36279 0.36668 0.36822 0.37546 0.37829 0.38178 0.38351 0.39073 0.39420 0.39885 0.40588 0.40857 0.40898 0.41270 0.41641 0.42085 0.42249 0.43114 0.43803 0.43977 0.44825 0.45881 0.46319 0.46942 0.47496 0.47753 0.48180 0.48510 0.49664 0.50744 0.50992 0.51155 0.51852 0.52296 0.53106 0.53447 0.53958 0.54695 0.55325 0.55762 0.56508 0.57772 0.58509 0.58940 0.59194 0.61715 0.63863 0.65402 0.65723 0.68705 0.69584 0.69924 0.70358 0.71085 0.71875 0.72281 0.72913 0.73825 0.74397 0.76429 0.78911 0.79726 0.82046 0.82812 0.83961 0.86093 0.86331 0.88448 0.89682 0.90313 0.90874 0.92227 0.93936 0.95258 0.96288 0.96550 0.97941 0.98377 0.98936 0.99972 1.00424 1.01017 1.02960 1.04416 1.04712 1.05237 1.05845 1.06669 1.07435 1.08732 1.09190 1.10355 1.10962 1.11417 1.12643 1.13321 1.14156 1.14903 1.15514 1.17001 1.17787 1.19369 1.19481 1.19769 1.22168 1.24456 1.26175 1.26257 1.27534 1.28795 1.29736 1.30464 1.33026 1.33363 1.33890 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6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 59 H 1S 2S 1 2.4743 -3.3734 0.4270 4.2052 -116.1812 -163.6213 -154.6406 -4.5569 10.1020 -6.2348 28.6331 -18.8069 -9.8262 -4.5569 10.1020 -6.2348 412.3073 -13.2994 10.9794 -19.3361 -6.4119 59.3964 42.7742 -10.9224 5.1077 -27.9629 -14933.9286 -1942.8969 -1039.8876 -272.4894 309.2333 -317.7583 30.6060 -200.2388 11.0876 -3528.5213 -3073.6546 -477.7525 -205.9770 -36.8401 -151.3067 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2548999999998 AuxInfo=1/0/N:18,26,16,22,24,17,15,21,12,13,14,9,10,11,23,6,7,8,20,25,19,5,4,3,2,1/E:(9,10,11)(12,13,14)(16,17,18)/CRV:4.3,5.3,8.3,15.3,19.3,20.3,21.3,26.1/rA:59O1NNNCCCCCCCCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;;;;s5s6;s5s7;s5s8;s6s7;s6s8;s7s8;s2;s2;s3s15;s16;s1s3;s19;s20;s20;s21;s22;s4s23s24;s23;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s3;s21;s22;s24;s26;s26;s26;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5592478 0.0685879 0.0643642 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 305 306 306 307 307 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 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= 24753 NPrTT= 123901 LenC2= 19327 LenP2D= 58897. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 4.66D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 303 303 304 304 304 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -1095.57648615300 -1095.62469802722 -0.048211874215 -1095.99302043091 -0.368322403689 -1095.80959522381 0.183425207094 -1096.13406992355 -0.324474699737 -1096.14922581256 -0.015155889005 -1096.15072834013 -0.001502527576 -1096.15085056625 -0.000122226118 -1096.15086052132 -0.000009955070 -1096.15059898520 0.000261536123 -1096.15061005146 -0.000011066266 -1096.15060732014 0.000002731328 -1096.15061073884 -0.000003418707 -1096.15061084738 -0.000000108539 -1096.15061085094 -0.000000003562 -1096.15061085169 -0.000000000747 -1096.15061085180 -0.000000000113 -1096.15061085189 -0.000000000089 -1096.15061085 18 1.091169098526e+03 -7.274072033752e+03 2.724689944471e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 341408 IEndB= 341408 NGot= 939524096 MDV= 939305931 LenX= 939305931 LenY= 939199214 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. 9.73461712e-01 -1.32718136e+00 1.67983178e-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 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.011242190 0.069119159 -0.012196117 0.000334509 0.001127742 -0.005692556 -0.010094695 0.007580473 -0.002147959 -0.005288358 0.010098196 -0.000629756 0.005644952 0.006406077 0.008293763 -0.000644606 -0.002832020 -0.009467709 -0.000677688 -0.008150607 0.004583824 -0.008523907 0.004050845 0.001343153 -0.000938470 -0.002624265 -0.001771770 -0.001973307 0.001114010 0.000363369 -0.001378814 -0.000644199 0.000675354 -0.000707483 -0.002003762 -0.001120936 -0.001912522 0.000446180 -0.001849554 -0.001901925 -0.000142071 0.001447997 -0.002770397 0.006337890 0.012193217 -0.008896884 -0.001499840 0.007983521 0.006392937 -0.000449741 -0.006788985 0.009169057 -0.000762741 -0.000520863 0.004702463 -0.065514531 0.007888640 -0.010472398 0.005628191 -0.005493532 -0.002963475 0.003992115 -0.000045546 -0.005621876 -0.005808225 0.004428531 0.001368816 -0.000264817 0.000047739 0.002450701 -0.001397215 0.001239061 0.008465642 -0.008441670 0.001146027 0.005964286 0.000685227 -0.007380375 -0.000320403 0.000468639 0.002141904 0.000224036 0.002130519 -0.001261486 0.002235502 -0.001283273 -0.000386481 -0.004561816 -0.001446152 -0.000060562 -0.001015303 0.002796257 -0.001238858 -0.000054008 0.002349613 0.001113730 -0.000938249 -0.002849548 -0.002804753 -0.002587565 -0.002416616 -0.002626095 0.001855565 -0.001311962 0.001744086 0.003911236 -0.001108875 -0.000357427 -0.003244174 -0.001088980 -0.000588194 -0.002380680 -0.002655386 -0.000300335 0.000985491 0.003284953 -0.001392017 0.000772148 0.001308147 0.002989592 -0.002376643 -0.002173542 -0.002016450 -0.000907093 -0.004385922 -0.006885020 0.001480608 0.005545254 -0.002053404 0.008978080 -0.002238110 -0.000309676 -0.000168882 0.002011376 -0.001673899 0.008499618 0.002742158 0.004212943 0.003974493 -0.007681615 0.005414665 -0.001722010 0.006434715 -0.003443200 0.000658947 0.000335176 -0.001017245 -0.003601384 -0.000260204 0.005575400 0.006666729 -0.006710698 0.000257224 0.000018180 0.001002570 -0.000866102 -0.003380945 -0.000734581 0.002557533 0.002227991 -0.003886689 0.004965293 0.004534214 -0.003475338 -0.001207680 -0.002498478 0.001394367 -0.000415799 0.006347296 0.002592381 0.003062231 -0.000515685 -0.008334593 0.008370682 0.008418815 0.003595557 -0.008029138 0.069119159 0.008396990 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1096.17044911530 -1096.17049459306 -0.000045477759 -1096.17107872318 -0.000584130116 -1096.17108637645 -0.000007653271 -1096.17108186209 0.000004514361 -1096.17109186059 -0.000009998501 -1096.17109260683 -0.000000746241 -1096.17109261554 -0.000000008706 -1096.17109261694 -0.000000001403 -1096.17109261720 -0.000000000258 -1096.17109261717 0.000000000026 -1096.17109261715 0.000000000021 -1096.17109262 12 1.090381847455e+03 -7.224418631298e+03 2.700488940578e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 341408 IEndB= 341408 NGot= 939524096 MDV= 939305931 LenX= 939305931 LenY= 939199214 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 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0.116882 0.119366 0.121385 0.123835 0.125974 0.128577 0.130133 0.138215 0.138717 0.141054 0.149040 0.152799 0.153920 0.157462 0.160997 0.166222 0.171656 0.176024 0.177427 0.181211 0.182412 0.186247 0.189843 0.195607 0.199178 0.199614 0.206181 0.207543 0.209077 0.213154 0.215598 0.218062 0.221297 0.227486 0.228523 0.231005 0.235506 0.240769 0.242463 0.244800 0.246392 0.248146 0.258046 0.260371 0.265452 0.268518 0.281219 0.284801 0.286327 0.288393 0.290678 0.298519 0.302147 0.308545 0.311439 0.316049 0.319439 0.324808 0.336056 0.337334 0.340350 0.346436 0.359763 0.360778 0.365252 0.369549 0.372712 0.374229 0.381912 0.386715 0.390113 0.398089 0.400049 0.403210 0.408518 0.411305 0.415065 0.420043 0.422690 0.424744 0.430030 0.437703 0.440314 0.449823 0.452131 0.459641 0.468230 0.472817 0.482198 0.483780 0.489963 0.500223 0.505530 0.510796 0.513949 0.520384 0.524120 0.525310 0.533547 0.545568 0.548109 0.551964 0.554122 0.566193 0.570678 0.575312 0.584496 0.627144 0.633235 0.635833 0.649738 0.672882 0.684380 0.695672 0.705236 0.718334 0.723538 0.731972 0.735807 0.743597 0.763057 0.782593 0.799133 0.809222 0.817305 0.828082 0.842257 0.853876 0.866954 0.868635 0.879196 0.894019 0.911095 0.927910 0.933007 0.938521 0.960806 0.966039 0.969880 0.982804 0.991846 0.999793 1.014714 1.022318 1.026072 1.033740 1.053543 1.057317 1.061657 1.065873 1.071491 1.081113 1.087609 1.094133 1.112082 1.113688 1.121995 1.139094 1.145410 1.150233 1.157317 1.182552 1.194184 1.200929 1.204297 1.225070 1.229060 1.240625 1.243898 1.252744 1.264061 1.277111 1.284831 1.293708 1.303088 1.327989 1.345854 1.352633 1.364401 1.402617 1.416242 1.421138 1.435402 1.454403 1.469102 1.513852 1.534888 1.570253 1.689561 1.752459 22.300593 22.460472 22.518349 22.550375 22.575387 22.583141 22.606233 22.610596 22.628678 22.629896 22.632220 22.661828 22.677193 22.688045 22.691286 22.692122 22.695576 22.715810 22.727401 22.731714 22.733676 22.806891 31.488619 31.523912 31.623707 41.597218 29.117781 22.046936 22.045506 22.048677 15.957046 15.956833 15.961197 15.958201 15.955108 15.954909 15.954741 15.953542 15.957706 15.958931 15.956146 15.953623 15.958681 15.958806 15.958877 15.956140 15.957411 15.957437 15.957388 15.956178 15.956215 15.956435 2.411182 1.839506 1.999470 1.747544 1.340525 1.573569 1.517622 1.382657 1.413695 1.456054 1.575005 1.548719 1.505167 1.554090 1.409605 1.421655 1.574185 1.466616 1.453706 1.429612 1.530834 1.304737 1.358373 1.388077 1.352923 1.231410 1.388253 1.070989 1.309498 1.279204 1.305845 1.067923 1.048313 1.016219 1.318152 1.152980 0.946865 1.324686 1.263482 1.224627 1.325643 1.179814 1.213690 1.138156 1.123887 1.253892 1.139800 1.217717 1.214225 1.469137 1.366663 1.639481 1.184748 1.205402 1.481586 1.215068 1.234918 1.271560 1.273838 1.296690 1.331148 1.249743 1.383088 1.432839 1.343758 1.365091 1.184305 1.951704 2.313678 1.580294 1.795338 1.785677 1.398667 1.921173 1.299030 1.271284 1.192199 1.137261 1.209391 1.194764 1.153651 1.186253 1.101681 1.173516 1.173285 1.578149 1.301071 1.130129 1.254683 1.183873 1.087088 1.281943 1.054427 1.153956 1.398101 1.264957 1.157708 1.390661 1.206056 1.358080 1.396160 1.355504 1.007171 1.434072 1.148267 1.447707 1.385429 1.141466 1.391214 1.365474 1.387096 1.287450 1.376417 1.393978 1.261978 1.394723 1.499279 1.458561 1.553400 1.632726 1.420092 1.473415 1.343455 1.646657 1.389970 1.414469 1.351206 1.484636 1.428277 2.023479 1.449007 1.484748 1.363762 1.442323 1.328838 1.341057 1.433904 1.354098 1.561098 1.342637 1.442187 1.560403 1.852034 1.587866 1.677388 1.606687 1.802325 1.998291 1.811930 1.685040 1.490038 2.207292 2.302437 1.925443 1.810192 2.190745 1.893760 1.815683 1.906468 1.889403 1.829911 2.036943 2.118095 2.246315 1.993056 2.331592 2.277272 2.464061 2.316891 1.984392 2.383018 2.291314 2.357809 2.228163 2.693179 1.978994 1.959845 2.018808 2.110968 2.100136 2.031849 2.012896 2.220714 1.967482 1.995532 2.226850 2.305599 2.076169 2.532516 2.134899 2.121227 2.089552 2.732934 2.651409 2.497607 2.169117 2.113802 2.355411 1.535139 2.320277 2.192278 1.739268 1.752596 2.012613 2.401839 2.276198 2.462601 2.478330 2.345395 2.209731 2.347373 2.743082 2.807066 2.560088 2.537332 3.197200 2.777201 2.926487 2.882197 2.925188 3.012723 3.051408 2.969803 2.923797 2.887172 2.918299 2.874670 2.968857 2.913572 2.917594 2.918679 3.101955 2.632078 2.940980 2.984221 2.865480 2.830453 2.974421 2.821460 2.817837 2.658316 2.853711 2.810968 2.789487 2.897650 2.803748 2.777313 2.771912 2.675052 2.820658 2.796351 2.768965 2.756333 2.778681 2.766514 2.776932 2.789437 2.814457 2.740443 2.929891 2.881069 2.815597 2.949268 2.821743 2.956184 3.325530 3.028944 3.134933 3.464063 3.193998 3.126009 3.409615 3.994247 5.117469 57.412109 57.422644 57.412336 57.409722 57.406279 57.404739 57.416681 57.418230 57.400209 57.409930 57.402928 57.390792 57.381074 57.372232 57.381971 57.388268 57.389698 57.391496 57.394958 57.394628 57.396626 57.384463 80.071007 80.072518 80.068955 105.843858 1.090381847455D+03 PT12961.600S 2017-11-22T05:14:40.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S 1.13241 0.85928 0.96602 0.84805 1.29143 1.07903 1.04964 0.42356 0.21516 0.37464 1.15942 0.83078 0.82056 0.83895 0.90496 0.90872 1.18481 0.06648 0.05737 0.36365 1.15919 0.83112 0.82358 0.71843 0.95866 0.97911 1.16610 0.13231 0.12053 0.48866 1.15917 0.83119 0.82578 0.78529 0.95018 1.12131 1.05264 0.18486 0.42795 0.29665 1.17443 0.81392 0.72707 0.50481 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0.06386 0.14886 1.17433 0.81420 0.73398 0.62583 0.76801 0.93787 0.92341 0.04525 0.23068 0.15416 1.17423 0.81429 0.72166 0.70982 0.91689 0.88350 0.91134 0.20813 0.18535 0.21428 1.17452 0.81398 0.78755 0.24636 0.89421 0.84115 0.75662 0.08926 0.06634 0.17344 1.17430 0.81392 0.74711 0.45962 0.89506 0.89015 0.83840 -0.06474 -0.16724 0.11638 1.17439 0.81391 0.75120 0.59431 0.91250 0.90949 0.78807 0.13005 0.24488 0.23718 1.17438 0.81402 0.74923 0.55746 0.92331 0.88430 0.80372 0.13266 0.11500 0.19447 1.17433 0.81399 0.74818 0.38349 0.91224 0.86410 0.82430 -0.07300 -0.11599 0.13262 1.17431 0.81413 0.74301 0.53287 0.90506 0.89168 0.84027 0.11024 0.17146 0.25043 1.17443 0.81399 0.76646 0.35712 0.83882 0.90774 0.80910 -0.03464 -0.07746 0.11260 1.17419 0.81432 0.72073 0.74163 0.90276 0.90974 0.91860 0.21199 0.22731 0.22341 0.51859 0.29024 0.51904 0.29004 0.51889 0.28908 0.51703 0.28326 0.51695 0.26940 0.51390 0.27284 0.51758 0.28673 0.51721 0.29141 0.51336 0.27128 0.51521 0.29716 0.51500 0.28968 0.51494 0.29154 0.51500 0.29395 0.51501 0.29055 0.51507 0.29275 0.51582 0.22103 0.52067 0.25296 0.51995 0.28169 0.51585 0.29943 0.51714 0.27345 0.51048 0.23753 0.51037 0.28485 0.50821 0.22074 0.50894 0.27655 0.50000 0.20608 0.51031 0.21494 0.51910 0.28314 0.51543 0.26976 0.50770 0.26901 0.51030 0.24068 0.50764 0.26878 0.49564 0.19818 0.49545 0.17811 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 N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.306360 -0.157544 -0.383659 -0.691057 0.419279 -0.087729 -0.102994 -0.082451 -0.503754 -0.551154 -0.520031 -0.454256 -0.452339 -0.452367 -0.429745 -0.326566 -0.407729 -0.739488 0.156561 0.297051 -0.555966 -0.348564 0.335744 -0.433449 0.331825 -0.844684 0.191167 0.190926 0.192034 0.199716 0.213653 0.213261 0.195698 0.191380 0.215359 0.187632 0.195319 0.193520 0.191050 0.194444 0.192178 0.263151 0.226374 0.198363 0.184724 0.209409 0.251981 0.204781 0.271046 0.214504 0.293916 0.274755 0.197766 0.214803 0.223287 0.249025 0.223579 0.306178 0.326445 0.00000 1.20983823e+00 -1.64899900e+00 4.74304133e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0751 -4.1913 1.2056 5.3364 -107.3196 -154.8223 -160.8045 -10.1629 11.1999 -4.7573 33.6625 -13.8401 -19.8224 -10.1629 11.1999 -4.7573 499.3186 -9.0100 16.2671 30.4875 -49.1466 71.8098 2.6107 -3.0714 15.5695 -25.3269 -14811.9028 -2047.9667 -893.3611 -616.8311 269.4754 -344.9071 96.2939 -341.2538 136.4691 -3351.1616 -3380.2821 -480.1228 -189.3644 -18.2683 -123.5695 0 -1096.1710926 2.282E-9 1.589E-5 25.0272634,-10.289805,-14.7374584,-7.5558739,8.3268751,-3.5369175 C01 [X(C22H33N3O1)] 1.2098382 -1.648999 0.4743041 @ -0.000024147 -0.000004548 -0.000000895 0.000062035 0.000035744 0.000010637 -0.000009321 0.000001917 0.000022366 -0.000007025 -0.000001318 -0.000014248 0.000005477 -0.000036970 -0.000035105 -0.000021741 -0.000021703 0.000005500 0.000001355 -0.000003398 0.000004931 0.000003919 -0.000009517 0.000000411 0.000007830 0.000022139 0.000032920 0.000002314 0.000014250 0.000002707 -0.000017183 0.000009444 0.000006689 -0.000001994 -0.000007223 0.000022638 0.000004030 -0.000015583 0.000002504 0.000015442 0.000020201 0.000005330 -0.000034156 -0.000048888 -0.000008195 -0.000003160 0.000007463 -0.000045306 0.000003767 0.000028438 -0.000012168 -0.000017816 -0.000031489 -0.000007989 0.000034561 0.000001738 -0.000014015 -0.000019585 0.000004002 -0.000000840 0.000032665 -0.000014885 -0.000003803 0.000048398 -0.000025348 0.000008325 -0.000042691 0.000028823 -0.000024205 -0.000037734 0.000010929 -0.000004356 0.000040024 0.000005259 0.000007869 -0.000011781 -0.000011015 -0.000009732 -0.000002527 -0.000009142 0.000008832 -0.000001237 0.000001107 0.000014517 0.000006031 0.000000173 0.000001204 0.000006895 -0.000012209 0.000006094 0.000002974 0.000004262 -0.000004866 0.000001124 0.000002012 0.000015851 -0.000020315 0.000003529 0.000012541 -0.000007289 -0.000013143 -0.000001207 0.000007867 0.000008597 0.000004592 0.000000880 -0.000002267 0.000012393 0.000002326 -0.000003323 0.000017490 0.000001645 -0.000007244 0.000010858 -0.000001839 -0.000004130 0.000001443 0.000001890 0.000011618 0.000009126 0.000002149 -0.000000622 0.000009236 -0.000007112 0.000020708 -0.000016027 0.000005243 -0.000000003 0.000032701 0.000006468 0.000010555 -0.000006137 0.000011774 -0.000018293 -0.000003369 -0.000014942 0.000003702 -0.000007845 -0.000005351 0.000015975 -0.000025843 -0.000008940 -0.000007759 -0.000016609 0.000008983 -0.000008852 -0.000001964 0.000004712 0.000007379 -0.000014835 0.000008977 0.000002035 0.000015218 -0.000004420 0.000005961 -0.000013947 -0.000003170 0.000011115 0.000012314 0.000001275 0.000004728 0.000006344 -0.000004240 -0.000007314 -0.000018893 -0.000004678 0.000007312 -0.000010284 0.000001290 0.000007192 -0.000008051 0.000001314 0.000005758 0.000004221 -0.000011239 0.000002118 0.000002935 322.2548999999998 AuxInfo=1/0/N:18,26,16,22,24,17,15,21,12,13,14,9,10,11,23,6,7,8,20,25,19,5,4,3,2,1/E:(9,10,11)(12,13,14)(16,17,18)/CRV:4.3,5.3,8.3,15.3,19.3,20.3,21.3,26.1/rA:59O1NNNCCCCCCCCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;;;;s5s6;s5s7;s5s8;s6s7;s6s8;s7s8;s2;s2;s3s15;s16;s1s3;s19;s20;s20;s21;s22;s4s23s24;s23;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s3;s21;s22;s24;s26;s26;s26;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000216622 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 171 C1[X(C22H33N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 322.2548999999998 0 1 AuxInfo=1/0/N:18,26,16,22,24,17,15,21,12,13,14,9,10,11,23,6,7,8,20,25,19,5,4,3,2,1/E:(9,10,11)(12,13,14)(16,17,18)/CRV:4.3,5.3,8.3,15.3,19.3,20.3,21.3,26.1/rA:59O1NNNCCCCCCCCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;;;;s5s6;s5s7;s5s8;s6s7;s6s8;s7s8;s2;s2;s3s15;s16;s1s3;s19;s20;s20;s21;s22;s4s23s24;s23;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s3;s21;s22;s24;s26;s26;s26;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11093.inp" -scrdir="/scratch/" chk=000216622-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000216622 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000729 0.000110 0.059769 0.022526 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.902371e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2337.3767932329 326 756 326 97 97 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 C22H33N3O 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 0 322.2548999999998 AuxInfo=1/0/N:18,26,16,22,24,17,15,21,12,13,14,9,10,11,23,6,7,8,20,25,19,5,4,3,2,1/E:(9,10,11)(12,13,14)(16,17,18)/CRV:4.3,5.3,8.3,15.3,19.3,20.3,21.3,26.1/rA:59O1NNNCCCCCCCCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;;;;s5s6;s5s7;s5s8;s6s7;s6s8;s7s8;s2;s2;s3s15;s16;s1s3;s19;s20;s20;s21;s22;s4s23s24;s23;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s3;s21;s22;s24;s26;s26;s26;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5592479 0.0685879 0.0643642 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= 24753 NPrTT= 123901 LenC2= 19327 LenP2D= 58897. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 4.66D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 303 303 303 304 304 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -1095.60410841421 -1095.78757373740 -0.183465323195 -1095.91224389246 -0.124670155053 -1093.79429336444 2.117950528019 -1095.90436468658 -2.110071322142 -1096.14588000492 -0.241515318345 -1096.16410665607 -0.018226651146 -1096.16911109191 -0.005004435842 -1096.17084052814 -0.001729436229 -1096.17091144334 -0.000070915204 -1096.17082438242 0.000087060923 -1096.17083388053 -0.000009498111 -1096.17082904451 0.000004836026 -1096.17083664156 -0.000007597053 -1096.17083730722 -0.000000665666 -1096.17083731376 -0.000000006533 -1096.17083731412 -0.000000000362 -1096.17083731418 -0.000000000056 -1096.17083731422 -0.000000000041 -1096.17083731 19 1.090383159380e+03 -7.224420388424e+03 2.700489598496e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 341956 IEndB= 341956 NGot= 402653184 MDV= 402434471 LenX= 402434471 LenY= 402327754 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= 402652264 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= 650000000 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= 2.22D-14 1.00D-09 XBig12= 6.46D+02 1.52D+01. AX will form 177 AO Fock derivatives at one time. 177 vectors produced by pass 1 Test12= 2.22D-14 1.00D-09 XBig12= 1.62D+02 2.96D+00. 177 vectors produced by pass 2 Test12= 2.22D-14 1.00D-09 XBig12= 3.09D-01 5.47D-02. 177 vectors produced by pass 3 Test12= 2.22D-14 1.00D-09 XBig12= 1.39D-04 1.01D-03. 90 vectors produced by pass 4 Test12= 2.22D-14 1.00D-09 XBig12= 1.27D-08 9.99D-06. 4 vectors produced by pass 5 Test12= 2.22D-14 1.00D-09 XBig12= 1.54D-12 1.41D-07. 2 vectors produced by pass 6 Test12= 2.22D-14 1.00D-09 XBig12= 1.64D-15 2.48D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 804 with 180 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 271.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 389.570 4.848 248.239 9.898 9.871 177.473 584.955 24.372 477.888 24.197 33.595 306.604 (Enter /mnt/data/applications/G09/g09/l716.exe) PT14061S 2017-11-22T06:14:39.000+01:00 -18.71102 -14.01527 -14.01221 -13.96689 -9.98261 -9.95294 -9.92248 -9.91584 -9.90943 -9.90887 -9.90239 -9.90137 -9.90031 -9.89867 -9.89673 -9.89493 -9.89175 -9.89008 -9.88804 -9.88128 -9.88049 -9.87875 -9.87861 -9.87581 -9.87240 -9.85768 -0.92327 -0.84785 -0.82869 -0.81562 -0.76998 -0.76415 -0.70209 -0.68568 -0.68360 -0.68219 -0.67500 -0.65881 -0.62795 -0.61907 -0.59393 -0.58919 -0.57400 -0.55016 -0.54614 -0.52673 -0.51628 -0.51307 -0.50970 -0.47965 -0.47822 -0.47450 -0.46299 -0.45775 -0.42036 -0.41471 -0.39858 -0.39551 -0.39264 -0.38905 -0.38609 -0.38448 -0.38048 -0.37624 -0.37074 -0.36779 -0.35860 -0.35345 -0.35297 -0.35032 -0.34703 -0.33914 -0.33405 -0.33322 -0.33131 -0.32729 -0.31930 -0.31346 -0.30593 -0.29778 -0.29504 -0.29114 -0.28107 -0.27819 -0.27480 -0.27265 -0.27037 -0.26587 -0.26498 -0.24646 -0.23381 -0.23028 -0.21883 -0.20414 -0.18717 -0.17520 -0.13567 -0.04817 -0.03081 0.03297 0.04715 0.05352 0.06818 0.08708 0.09376 0.10251 0.10601 0.10715 0.11076 0.11352 0.11689 0.11937 0.12139 0.12384 0.12598 0.12859 0.13014 0.13823 0.13873 0.14106 0.14905 0.15280 0.15393 0.15746 0.16101 0.16623 0.17166 0.17603 0.17744 0.18122 0.18242 0.18625 0.18985 0.19562 0.19919 0.19961 0.20620 0.20756 0.20908 0.21316 0.21560 0.21806 0.22130 0.22749 0.22853 0.23101 0.23551 0.24078 0.24248 0.24481 0.24640 0.24817 0.25806 0.26038 0.26546 0.26853 0.28124 0.28480 0.28634 0.28845 0.29069 0.29854 0.30216 0.30855 0.31143 0.31606 0.31944 0.32485 0.33608 0.33734 0.34036 0.34645 0.35977 0.36078 0.36525 0.36956 0.37277 0.37426 0.38192 0.38674 0.39012 0.39811 0.40007 0.40321 0.40853 0.41132 0.41505 0.42004 0.42270 0.42475 0.43007 0.43771 0.44033 0.44983 0.45216 0.45965 0.46826 0.47282 0.48219 0.48379 0.48997 0.50024 0.50554 0.51080 0.51396 0.52039 0.52415 0.52532 0.53359 0.54561 0.54812 0.55199 0.55410 0.56619 0.57068 0.57534 0.58449 0.62716 0.63325 0.63584 0.64980 0.67292 0.68440 0.69565 0.70528 0.71840 0.72358 0.73200 0.73583 0.74363 0.76310 0.78262 0.79916 0.80924 0.81734 0.82812 0.84230 0.85388 0.86699 0.86864 0.87921 0.89403 0.91110 0.92792 0.93299 0.93853 0.96085 0.96606 0.96989 0.98281 0.99186 0.99981 1.01474 1.02231 1.02610 1.03374 1.05357 1.05734 1.06167 1.06588 1.07150 1.08114 1.08761 1.09415 1.11209 1.11372 1.12199 1.13912 1.14542 1.15026 1.15735 1.18255 1.19420 1.20097 1.20432 1.22508 1.22908 1.24066 1.24391 1.25275 1.26409 1.27711 1.28483 1.29374 1.30309 1.32800 1.34587 1.35266 1.36442 1.40262 1.41626 1.42112 1.43541 1.45441 1.46913 1.51385 1.53488 1.57025 1.68958 1.75249 22.30060 22.46048 22.51836 22.55037 22.57539 22.58314 22.60624 22.61060 22.62868 22.62990 22.63223 22.66183 22.67719 22.68805 22.69130 22.69213 22.69559 22.71582 22.72741 22.73172 22.73368 22.80690 31.48862 31.52392 31.62373 41.59722 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 N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.306409 -0.157559 -0.383758 -0.691076 0.419994 -0.088246 -0.102132 -0.082219 -0.503771 -0.552032 -0.519852 -0.453919 -0.452386 -0.453035 -0.429591 -0.326618 -0.407885 -0.739509 0.156759 0.297122 -0.556029 -0.348712 0.335591 -0.433497 0.332012 -0.844584 0.191217 0.190827 0.192050 0.199698 0.213749 0.213312 0.195756 0.191354 0.215190 0.187525 0.195255 0.193519 0.191085 0.194447 0.192266 0.263052 0.226354 0.198398 0.184748 0.209409 0.252018 0.204774 0.271029 0.214490 0.293909 0.274812 0.197836 0.214823 0.223259 0.249003 0.223562 0.306173 0.326441 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O N N N C C C C C C C C C C C C C C C C C C C C C C -0.306409 -0.157559 -0.089849 -0.058461 0.419994 0.102971 0.088694 0.109832 -0.090324 -0.142965 -0.113308 -0.071139 -0.067781 -0.066322 0.059815 0.056527 0.053542 -0.049217 0.156759 0.297122 -0.281216 -0.150876 0.335591 -0.218674 0.332012 -0.148761 0.00000 -1.18171075e+00 -1.73513101e+00 -2.84646130e-02 3.89570254e+02 4.84756358e+00 2.48238514e+02 9.89830125e+00 9.87084522e+00 1.77472789e+02 -10.8064 -1.8854 -0.0011 -0.0007 -0.0003 14.3747 15.7607 18.0589 29.3007 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 14.2917 17.0717 25.5676 39.4958 53.9952 59.6887 69.1756 101.8057 124.2173 151.7542 166.8699 181.3864 190.7632 197.8566 249.4242 268.3012 277.4352 282.8395 302.8040 306.7333 313.5824 323.8847 334.6558 357.1702 366.1625 370.9319 384.4671 392.7160 396.5382 404.2629 420.4928 435.5505 443.9978 446.6818 451.6740 478.7995 500.6470 528.4178 537.1693 557.9773 586.8821 631.1646 635.6675 640.9439 687.4456 699.1672 726.5165 751.0718 758.9840 765.9321 797.5371 806.8377 808.9825 813.8411 817.4588 823.8096 869.0506 872.2601 877.7253 901.2723 925.4167 929.8794 937.1279 940.0550 948.8238 966.9310 970.5453 974.9736 977.2585 981.4488 1014.1271 1018.0606 1039.9248 1042.7906 1046.3356 1047.6963 1050.4306 1061.1047 1076.2245 1098.5962 1101.1799 1105.1179 1105.5444 1109.3614 1113.1683 1129.7838 1157.0582 1167.5938 1178.1909 1184.2376 1198.5317 1201.9044 1249.4102 1252.9804 1266.1199 1276.9134 1279.0159 1285.7662 1288.2569 1293.6146 1296.2423 1301.4424 1308.7684 1313.6539 1317.5512 1324.6219 1327.0734 1336.0122 1340.4240 1344.1726 1349.3578 1360.0052 1362.1241 1366.7702 1370.2615 1383.3340 1389.2153 1401.3331 1422.1349 1439.5565 1452.0708 1453.3810 1462.1827 1463.7215 1467.3529 1471.7967 1474.5614 1478.2508 1479.7792 1484.5658 1488.8799 1492.3115 1507.6765 1519.7439 1559.0116 1593.5020 1626.6973 1643.0071 2871.8872 2951.1218 2958.5542 2960.6716 2961.4117 2963.5757 2967.6518 2977.3453 2977.9443 2987.7875 2990.7187 3002.6637 3003.6571 3016.3106 3017.5416 3018.7643 3023.2807 3024.6738 3026.9566 3027.6721 3031.6342 3042.3842 3060.9048 3072.1980 3082.9589 3087.7127 3090.7638 3108.5830 3133.2266 3143.7121 3567.8163 3575.5338 3707.2238 4.2993 3.9314 4.2684 5.1826 4.7785 4.2983 2.6293 4.4966 2.8594 3.2594 1.1778 2.6740 2.3873 2.1888 2.2278 2.0622 2.7462 2.6092 2.8554 2.1465 2.7365 3.3448 3.0795 1.1881 3.3778 2.3465 3.7486 3.4224 4.1567 1.1949 2.3495 1.9894 2.5457 1.9515 1.9006 1.7991 2.0695 4.3461 3.6987 3.0617 3.2625 5.0299 3.8605 3.7749 3.8023 3.9697 1.6933 3.8030 3.4683 3.8738 1.9607 1.6410 2.7154 2.7326 1.4916 2.6181 1.5765 1.5787 1.5498 3.9022 1.4537 2.6469 2.0727 1.3744 2.0784 2.1528 2.2837 2.4649 3.7970 1.6688 2.3093 1.8576 2.1554 1.8796 1.7711 1.6160 1.7679 2.9895 2.6276 1.2142 1.6040 1.2819 1.4065 1.1972 1.1455 2.0313 2.0367 1.4466 1.5333 1.2116 2.3626 1.7202 1.5984 1.5660 1.5564 1.7790 1.7850 1.4883 1.9970 1.7277 1.7599 1.5146 1.5475 1.4397 1.4634 1.3149 2.8224 1.1731 1.4428 1.4487 1.4405 1.5810 1.4908 1.3597 1.2774 3.1264 1.2137 1.5089 2.9591 1.1846 1.0812 1.0829 1.0877 1.0888 1.0931 1.0598 1.0490 1.1369 1.1455 1.6330 1.1824 1.1243 1.0647 2.9937 6.1472 6.4108 2.6612 1.5801 1.0716 1.0399 1.0653 1.0623 1.0610 1.0605 1.0608 1.0506 1.0480 1.0809 1.0802 1.0617 1.0790 1.1027 1.0975 1.1027 1.0667 1.0972 1.1005 1.0907 1.0976 1.1003 1.1004 1.0982 1.1046 1.1020 1.0949 1.0859 1.0961 1.0918 1.0450 1.0773 1.1036 0.0005 0.0007 0.0016 0.0048 0.0082 0.0090 0.0074 0.0275 0.0260 0.0442 0.0193 0.0518 0.0512 0.0505 0.0817 0.0875 0.1245 0.1230 0.1543 0.1190 0.1585 0.2067 0.2032 0.0893 0.2668 0.1902 0.3265 0.3110 0.3851 0.1151 0.2448 0.2224 0.2957 0.2294 0.2284 0.2430 0.3056 0.7150 0.6288 0.5616 0.6621 1.1806 0.9191 0.9137 1.0587 1.1433 0.5266 1.2640 1.1772 1.3389 0.7348 0.6294 1.0470 1.0664 0.5873 1.0469 0.7015 0.7077 0.7035 1.8675 0.7335 1.3485 1.0725 0.7156 1.1024 1.1859 1.2674 1.3805 2.1365 0.9471 1.3993 1.1343 1.3734 1.2042 1.1425 1.0451 1.1493 1.9832 1.7932 0.8634 1.1459 0.9224 1.0129 0.8681 0.8363 1.5276 1.6065 1.1620 1.2540 1.0011 1.9996 1.4641 1.4701 1.4485 1.4700 1.7090 1.7205 1.4496 1.9527 1.7034 1.7423 1.5115 1.5617 1.4638 1.4967 1.3594 2.9286 1.2337 1.5274 1.5422 1.5453 1.7229 1.6297 1.4965 1.4131 3.5249 1.3800 1.7458 3.5261 1.4464 1.3431 1.3477 1.3701 1.3744 1.3867 1.3526 1.3438 1.4637 1.4778 2.1205 1.5443 1.4752 1.4260 4.0737 8.8029 9.5910 4.1490 2.5130 5.2074 5.3362 5.4937 5.4861 5.4821 5.4876 5.5043 5.4873 5.4759 5.6851 5.6924 5.6397 5.7357 5.9111 5.8879 5.9203 5.7446 5.9143 5.9406 5.8907 5.9438 6.0003 6.0745 6.1073 6.1856 6.1901 6.1626 6.1825 6.3400 6.3572 7.8374 8.1149 8.9366 0.7344 0.1815 1.4247 4.7818 4.7328 1.3714 0.3923 0.5955 1.2040 3.9185 0.2357 1.3311 0.9894 0.8103 1.8875 3.0217 4.6331 2.1619 2.0675 1.1959 0.9587 1.3347 12.5103 212.3289 4.0963 0.3316 5.6258 1.8731 1.3477 68.1301 2.5696 7.1764 2.6114 1.7524 5.8195 59.0166 23.2697 17.8891 6.7511 8.3456 2.3779 2.5291 0.3150 0.4343 1.3868 15.9575 4.5285 15.3584 9.7893 1.2882 4.0786 42.4722 3.7313 2.0209 16.0585 3.3530 0.1234 0.1131 0.2378 0.1522 0.6376 8.2565 1.4398 10.0841 0.9875 1.4243 11.8292 3.7999 8.5015 14.6726 5.0974 11.5479 6.5829 9.5450 3.4455 4.3551 1.5026 24.0597 44.0328 4.1637 7.3364 2.0616 1.2953 2.5322 1.8761 9.7218 26.3877 41.7850 6.7068 1.9794 26.3522 58.9750 58.3897 31.1096 61.2749 2.7660 5.0446 21.5166 14.0992 4.7137 29.0591 69.6752 3.9007 13.1321 5.8082 0.0872 102.6248 14.6843 1.3278 3.8682 16.6359 3.4208 8.2909 2.1950 10.5611 0.7566 16.7957 9.4340 43.0444 23.5784 0.5310 0.9932 14.1796 18.8433 11.0596 19.0682 15.2366 43.6584 16.3804 257.0673 62.8851 81.7485 8.2256 46.5457 61.6565 113.0210 11.8625 320.9721 68.8951 52.0501 10.2413 32.7681 10.1355 24.7916 45.1708 81.9174 30.8170 160.2088 167.2357 23.6719 63.2861 4.6808 27.7199 6.1747 64.2004 24.3435 102.4504 3.1000 89.8690 53.5629 1.7969 48.2016 23.4520 23.3758 11.3462 24.0019 28.7101 1.4137 98.6544 9.2369 23.8899 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.05 -0.10 0.05 -0.03 -0.06 0.01 -0.01 -0.12 0.01 -0.06 0.13 -0.01 0.00 -0.01 0.00 0.03 0.04 -0.01 0.09 0.04 -0.02 0.00 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