Gaussian 09 GINC-KIMIK2133 CBGUSER 000026013 EM64L-G09RevD.01 29-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 348.2689999999997 0 1 AuxInfo=1/0/N:27,19,20,24,28,23,25,26,17,18,21,22,14,15,6,7,8,9,10,16,11,13,12,5,4,3,2,1/E:(2,3)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.3,21.3,23.3,27.1/rA:60OO1NNCCCCCCC3C3CC3C3C3C3C3CCC3C3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s3s7;s3;s5;s1s2s5;s4s10;s11;s11;s13;s14;s15;s4;s4;s16;s16;s17s18;s1;s21;s22;s24;s25s26;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s17;s18;s19;s19;s19;s20;s20;s20;s21;s22;s23;s24;s24;s25;s26;s27;s27;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25971.inp" -scrdir="/scratch/" chk=000026013.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000026013 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 13 13 14 14 15 15 16 16 17 17 18 18 19 19 19 20 20 20 21 21 22 22 23 24 24 24 25 25 26 26 27 27 27 28 12 24 12 8 9 10 13 19 20 6 7 11 12 8 29 30 9 31 32 33 34 35 36 13 37 38 14 15 16 39 17 40 18 41 21 22 23 42 23 43 44 45 46 47 48 49 25 50 26 51 52 27 53 54 28 55 28 56 57 58 59 60 1.3634 1.4311 1.2236 1.4658 1.4654 1.4628 1.4688 1.4603 1.4602 1.5503 1.5502 1.538 1.5159 1.533 1.0992 1.0975 1.5336 1.0977 1.0996 1.0972 1.0977 1.0964 1.0877 1.5414 1.0987 1.0945 1.3924 1.3923 1.5196 1.0968 1.3949 1.0837 1.3949 1.0862 1.3813 1.3811 1.395 1.0862 1.3947 1.0861 1.0978 1.0965 1.0948 1.0972 1.0927 1.0971 1.3948 1.0809 1.395 1.0856 1.086 1.5139 1.0958 1.0957 1.3947 1.0861 1.3949 1.0861 1.0935 1.0951 1.095 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 8 8 9 13 13 19 6 6 6 7 7 11 5 5 5 8 8 29 5 5 5 9 9 31 3 3 3 6 6 33 3 3 3 7 7 35 3 3 3 13 13 37 5 5 14 1 1 2 4 4 4 10 10 16 11 11 17 11 11 18 13 13 21 14 14 23 15 15 23 4 4 4 44 44 45 4 4 4 47 47 48 16 16 25 16 16 26 17 17 18 1 1 1 27 27 53 21 21 28 22 22 28 24 24 24 57 57 58 25 25 26 1 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 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 24 9 10 10 19 20 20 7 11 12 11 12 12 8 29 30 29 30 30 9 31 32 31 32 32 6 33 34 33 34 34 7 35 36 35 36 36 13 37 38 37 38 38 14 15 15 2 5 5 10 16 39 16 39 39 17 40 40 18 41 41 21 22 22 23 42 42 23 43 43 44 45 46 45 46 46 47 48 49 48 49 49 25 50 50 26 51 51 18 52 52 27 53 54 53 54 54 28 55 55 28 56 56 57 58 59 58 59 59 26 60 60 115.4427 110.7425 110.5292 110.5288 110.2269 110.2226 110.7046 107.9792 114.0817 107.5552 110.4044 109.4384 107.2819 113.406 109.7389 111.9367 106.3613 108.3776 106.6569 113.5076 111.2394 109.21 108.0523 108.5482 105.9785 110.8677 109.6113 111.4192 107.7743 110.0867 106.9351 111.5034 110.0097 114.5494 110.6202 105.1064 104.768 111.7642 109.1317 106.4664 109.0295 112.8798 107.4145 119.8281 119.8115 120.3604 126.4178 109.5313 124.0509 108.2974 111.316 105.1971 113.9357 110.0851 107.655 119.8162 123.4276 116.7526 119.8221 121.4608 118.716 118.9835 119.0051 122.0114 120.0001 120.0466 119.9531 120.0011 120.013 119.9858 110.2195 113.2105 112.0762 106.792 103.7227 110.2666 111.9765 114.7739 109.7789 107.8948 107.2286 104.6936 118.9929 123.3105 117.6488 118.9875 122.8607 118.1247 120.0002 119.9964 120.0035 109.0109 109.4376 109.4438 109.7588 109.765 109.4102 120.0017 120.022 119.9741 119.9979 120.0209 119.98 110.977 110.5789 110.5829 108.8616 108.8679 106.8586 120.0087 119.997 119.9943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 12 12 12 9 9 9 10 10 10 8 8 8 10 10 10 8 8 8 9 9 9 19 19 19 20 20 20 13 13 13 20 20 20 13 13 13 19 19 19 7 7 7 11 11 11 12 12 12 6 6 6 11 11 11 12 12 12 6 6 7 7 12 12 6 6 7 7 11 11 5 5 5 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 3 3 3 37 37 37 38 38 38 5 5 15 15 5 5 14 14 4 4 10 10 39 39 11 11 40 40 11 11 41 41 13 13 22 22 13 13 21 21 14 14 42 42 15 15 43 43 16 16 50 50 16 16 51 51 1 1 1 53 53 53 54 54 54 21 21 55 55 22 22 56 56 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 12 12 24 24 24 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 19 19 19 19 19 19 20 20 20 20 20 20 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 2 5 27 53 54 6 33 34 6 33 34 7 35 36 7 35 36 13 37 38 13 37 38 10 16 39 10 16 39 44 45 46 44 45 46 47 48 49 47 48 49 8 29 30 8 29 30 8 29 30 9 31 32 9 31 32 9 31 32 14 15 14 15 14 15 1 2 1 2 1 2 3 33 34 3 33 34 3 33 34 3 35 36 3 35 36 3 35 36 4 16 39 4 16 39 4 16 39 17 40 17 40 18 41 18 41 21 22 21 22 21 22 23 42 23 42 23 43 23 43 25 50 25 50 26 51 26 51 18 52 18 52 17 52 17 52 28 55 28 55 28 56 28 56 57 58 59 57 58 59 57 58 59 26 60 26 60 25 60 25 60 0.0057 179.9826 179.9986 -59.951 59.937 -60.1647 -179.0232 62.8165 176.9998 58.1414 -60.019 59.5411 -63.573 178.744 -177.6232 59.2627 -58.4203 -177.3955 -56.7247 58.9246 59.6447 -179.6845 -64.0352 51.4972 177.4929 -66.1893 173.9953 -60.009 56.3088 166.393 46.8602 -78.6346 44.1788 -75.354 159.1513 -60.4434 63.0042 -179.4254 61.7733 -174.7791 -57.2088 -49.5224 69.2565 -172.5262 -172.6514 -53.8724 64.3448 68.488 -172.733 -54.5158 48.6187 170.7333 -72.6401 173.9582 -63.9272 52.6994 -68.1765 53.9381 170.5647 0.9577 -179.0163 -120.8443 59.1817 119.9735 -60.0006 63.1613 -116.8612 -179.7761 0.2014 -59.9748 120.0027 56.62 176.5811 -67.128 -64.0858 55.8753 172.1661 -178.4369 -58.4758 57.8151 -55.0454 67.7198 -179.7186 -178.9129 -56.1477 56.4139 66.5835 -170.6513 -58.0897 -176.2311 59.3199 -61.7188 63.0386 -61.4105 177.5508 -56.2473 179.3037 58.265 -179.9828 -0.697 -0.0089 179.2768 179.9893 0.3809 0.0154 -179.593 147.2013 -32.821 -89.9843 89.9934 32.3987 -147.6235 0.0017 179.8323 -179.3308 0.4998 -0.0147 -179.895 179.6044 -0.2758 179.9878 -2.5895 0.0108 177.4335 -179.9876 -1.9194 -0.0106 178.0576 -0.0011 179.9378 -179.8318 0.107 0.0076 -179.9313 179.8879 -0.0509 -0.0047 179.4519 -177.5733 1.8834 0.0043 179.6014 -178.1558 1.4412 179.987 -59.097 59.0605 60.1351 -178.9489 -60.7914 -60.1498 60.7662 178.9237 -0.0012 179.9742 -179.4581 0.5172 0.0014 -179.974 -179.5958 0.4288 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 345 360 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 60 60 60 1.00e+00 60 T 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= 27028 NPrTT= 136144 LenC2= 22441 LenP2D= 67461. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 344 RedAO= T EigKep= 7.54D-04 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 Using GEDIIS/GDIIS optimizer. local minimum Step number 63 out of a maximum of 345 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00229 0.00311 0.00383 0.00449 0.00509 0.00545 0.00585 0.00658 0.00733 0.00830 0.00953 0.00996 0.01078 0.01181 0.01730 0.01797 0.02036 0.02121 0.02152 0.02155 0.02157 0.02158 0.02159 0.02160 0.02165 0.02178 0.02181 0.02188 0.02219 0.02236 0.02268 0.02296 0.02312 0.02396 0.02416 0.03212 0.03898 0.04163 0.04404 0.04789 0.04866 0.04950 0.05121 0.05144 0.05415 0.05464 0.05564 0.05625 0.05720 0.05802 0.05850 0.06048 0.06473 0.06825 0.07038 0.07168 0.07222 0.07470 0.07596 0.07635 0.08003 0.08242 0.08981 0.09062 0.09186 0.09511 0.09715 0.11258 0.12329 0.12937 0.13430 0.13536 0.14467 0.15634 0.15659 0.15804 0.15872 0.15931 0.15963 0.15980 0.15993 0.15999 0.16001 0.16001 0.16006 0.16013 0.16043 0.16045 0.16055 0.16150 0.16280 0.16402 0.17090 0.17436 0.18432 0.19894 0.20279 0.21547 0.21829 0.21973 0.21999 0.22017 0.22648 0.23014 0.23188 0.23925 0.24795 0.25025 0.25698 0.25964 0.26601 0.26860 0.27859 0.28114 0.28582 0.29325 0.30904 0.31019 0.31550 0.32635 0.33072 0.33349 0.33588 0.33714 0.33766 0.33803 0.33904 0.33940 0.33976 0.34007 0.34031 0.34076 0.34137 0.34165 0.34232 0.34238 0.34305 0.34367 0.34463 0.34566 0.34752 0.34893 0.35067 0.35205 0.35258 0.35265 0.35267 0.35268 0.35278 0.35343 0.35433 0.35752 0.36088 0.36622 0.37070 0.37469 0.37808 0.38395 0.39633 0.42348 0.42464 0.43149 0.43442 0.44938 0.46335 0.46432 0.46543 0.46766 0.47353 0.48451 0.48638 0.49369 0.54188 0.90322 RFO step: Lambda=-9.29120973D-09. 1 2 0.00067864 0.00000020 0.00000011 0.00000002 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 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 2.63239 2.82713 2.37148 2.80001 2.80170 2.79817 2.82507 2.79563 2.80098 2.93607 2.95002 2.93353 2.92518 2.90902 2.09050 2.08531 2.91358 2.08529 2.09006 2.08404 2.12053 2.11571 2.08990 2.95902 2.10301 2.08850 2.67800 2.68635 2.89123 2.12037 2.67220 2.06669 2.66573 2.07202 2.67516 2.68110 2.66884 2.07141 2.67293 2.07114 2.08738 2.11703 2.08285 2.11556 2.08231 2.08772 2.67304 2.07091 2.66875 2.07119 2.07082 2.88187 2.08834 2.08834 2.67248 2.07172 2.67583 2.07190 2.08890 2.08533 2.08496 2.07147 2.02679 1.94316 1.99187 1.99600 2.00186 1.94610 1.92606 1.88453 1.97535 1.94236 1.91754 1.90406 1.83920 1.95374 1.89219 1.93037 1.87994 1.90943 1.89660 1.96398 1.92305 1.87626 1.90258 1.90543 1.89106 1.93747 1.89687 1.94116 1.90401 1.91254 1.87016 1.93874 1.95392 1.89500 1.90367 1.89931 1.87125 1.96056 1.95439 1.88998 1.89209 1.89583 1.86796 2.13560 2.08245 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0.00002 0.00004 0.00006 0.00005 0.00003 0.00005 0.00004 -0.00006 -0.00005 -0.00008 -0.00009 -0.00007 -0.00011 -0.00006 -0.00004 -0.00008 0.00013 0.00016 0.00016 0.00018 0.00012 0.00014 0.00034 0.00029 0.00034 0.00030 0.00034 0.00030 0.00010 0.00009 0.00008 0.00005 0.00005 0.00004 0.00011 0.00010 0.00009 0.00002 0.00003 0.00000 0.00002 0.00002 -0.00001 0.00003 0.00004 0.00001 -0.00016 -0.00015 -0.00019 -0.00014 -0.00013 -0.00018 -0.00019 -0.00018 -0.00023 -0.00001 -0.00005 -0.00004 -0.00007 0.00003 0.00000 0.00006 0.00002 -0.00023 -0.00026 -0.00026 -0.00029 -0.00019 -0.00022 -0.00001 -0.00001 0.00003 0.00002 -0.00003 -0.00003 0.00000 0.00000 -0.00002 -0.00006 0.00000 -0.00003 0.00002 -0.00001 -0.00001 -0.00004 0.00003 0.00001 0.00004 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00004 0.00002 0.00000 0.00001 0.00004 0.00004 -0.00001 0.00000 0.00000 0.00005 0.00005 0.00005 0.00006 0.00006 0.00006 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 2.63239 2.82711 2.37148 2.80001 2.80172 2.79822 2.82508 2.79565 2.80098 2.93602 2.95001 2.93357 2.92518 2.90902 2.09050 2.08533 2.91358 2.08529 2.09008 2.08403 2.12056 2.11572 2.08989 2.95904 2.10301 2.08847 2.67799 2.68635 2.89124 2.12038 2.67221 2.06669 2.66574 2.07203 2.67516 2.68110 2.66885 2.07141 2.67294 2.07115 2.08739 2.11703 2.08285 2.11555 2.08232 2.08772 2.67304 2.07090 2.66876 2.07120 2.07082 2.88188 2.08835 2.08834 2.67249 2.07172 2.67583 2.07190 2.08890 2.08533 2.08497 2.07147 2.02681 1.94308 1.99181 1.99597 2.00178 1.94610 1.92606 1.88453 1.97535 1.94234 1.91752 1.90409 1.83922 1.95374 1.89223 1.93039 1.87994 1.90941 1.89656 1.96399 1.92304 1.87625 1.90259 1.90544 1.89104 1.93747 1.89688 1.94117 1.90399 1.91255 1.87016 1.93877 1.95392 1.89500 1.90365 1.89933 1.87123 1.96054 1.95441 1.88993 1.89205 1.89589 1.86799 2.13560 2.08244 2.06513 2.13480 1.95509 2.19195 1.94244 1.92687 1.93208 1.92597 1.84803 1.88624 2.10813 2.09885 2.07620 2.11110 2.08866 2.08331 2.10378 2.10346 2.07489 2.10157 2.08713 2.09448 2.09866 2.08892 2.09560 1.89492 1.98009 1.93993 1.87932 1.87340 1.89235 1.96945 1.92194 1.91049 1.88440 1.88744 1.88807 2.10623 2.07981 2.09708 2.10497 2.06633 2.11166 2.08173 2.10085 2.10059 1.86212 1.88699 1.89069 1.96638 1.96764 1.88710 2.09676 2.09213 2.09428 2.09784 2.09257 2.09278 1.91646 1.93684 1.93472 1.89121 1.89156 1.89185 2.08568 2.09864 2.09885 -0.03703 3.05171 -3.13237 -1.01310 1.02800 -1.03470 -3.12876 1.09970 2.95682 0.86276 -1.19196 1.01498 -1.11788 3.10290 -2.97868 1.17164 -0.89076 -1.79998 0.33402 2.38953 2.21758 -1.93160 0.12391 0.84341 2.98842 -1.20684 3.04855 -1.08963 0.99829 3.07966 0.99113 -1.14677 0.86422 -1.22431 2.92098 -1.13012 0.97678 3.05034 1.11592 -3.06036 -0.98680 -0.92762 1.14364 -3.06177 -3.05412 -0.98286 1.09492 1.16165 -3.05027 -0.97250 0.91368 3.04094 -1.18490 3.07550 -1.08042 0.97692 -1.19958 0.92769 2.98503 -0.00817 3.12741 -2.11608 1.01951 2.11813 -1.02947 0.67989 -2.51664 2.75750 -0.43902 -1.46765 1.61901 1.00815 3.09797 -1.14279 -1.07037 1.01944 3.06187 -3.12895 -1.03913 1.00329 -0.97245 1.18935 -3.05777 -3.11126 -0.94947 1.08659 1.10921 -3.01218 -0.97612 3.13624 0.99072 -1.04637 0.96728 -1.17824 3.06786 -1.05673 3.08093 1.04385 3.12410 -0.02092 -0.01154 3.12663 -3.12719 0.03128 0.00864 -3.11608 2.45292 -0.73860 -1.67568 1.41599 0.33752 -2.85400 0.00557 -3.13857 -3.13265 0.00640 0.00030 -3.13896 3.12507 -0.01419 3.08895 -0.04039 -0.00353 -3.13286 -3.09146 0.07257 0.00102 -3.11813 0.00358 3.14085 -3.13546 0.00181 -0.00647 3.13944 3.13278 -0.00449 0.00201 3.13972 3.13122 -0.01426 0.00301 -3.13636 3.12157 -0.01780 3.13639 -1.05638 1.04687 1.06833 -3.12443 -1.02119 -1.07349 1.01693 3.12018 0.00204 3.13747 -3.13566 -0.00023 -0.00453 -3.13997 3.13484 -0.00060 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.003182 0.000679 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.723325e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 13 13 14 14 15 15 16 16 17 17 18 18 19 19 19 20 20 20 21 21 22 22 23 24 24 24 25 25 26 26 27 27 27 28 12 24 12 8 9 10 13 19 20 6 7 11 12 8 29 30 9 31 32 33 34 35 36 13 37 38 14 15 16 39 17 40 18 41 21 22 23 42 23 43 44 45 46 47 48 49 25 50 26 51 52 27 53 54 28 55 28 56 57 58 59 60 1.393 1.4961 1.2549 1.4817 1.4826 1.4807 1.495 1.4794 1.4822 1.5537 1.5611 1.5524 1.5479 1.5394 1.1062 1.1035 1.5418 1.1035 1.106 1.1028 1.1221 1.1196 1.1059 1.5658 1.1129 1.1052 1.4171 1.4216 1.53 1.122 1.4141 1.0936 1.4106 1.0965 1.4156 1.4188 1.4123 1.0961 1.4145 1.096 1.1046 1.1203 1.1022 1.1195 1.1019 1.1048 1.4145 1.0959 1.4122 1.096 1.0958 1.525 1.1051 1.1051 1.4142 1.0963 1.416 1.0964 1.1054 1.1035 1.1033 1.0962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 8 8 9 13 13 19 6 6 6 7 7 11 5 5 5 8 8 29 5 5 5 9 9 31 3 3 3 6 6 33 3 3 3 7 7 35 3 3 3 13 13 37 5 5 14 1 1 2 4 4 4 10 10 16 11 11 17 11 11 18 13 13 21 14 14 23 15 15 23 4 4 4 44 44 45 4 4 4 47 47 48 16 16 25 16 16 26 17 17 18 1 1 1 27 27 53 21 21 28 22 22 28 24 24 24 57 57 58 25 25 26 1 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 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 24 9 10 10 19 20 20 7 11 12 11 12 12 8 29 30 29 30 30 9 31 32 31 32 32 6 33 34 33 34 34 7 35 36 35 36 36 13 37 38 37 38 38 14 15 15 2 5 5 10 16 39 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108.1186 108.3271 112.6672 112.7355 108.1232 120.1357 119.8704 119.9935 120.1972 119.8954 119.9073 109.805 110.9728 110.8514 108.3583 108.3788 108.3951 119.5007 120.2432 120.2552 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 24 12 12 12 9 9 9 10 10 10 8 8 8 10 10 10 8 8 8 9 9 9 19 19 19 20 20 20 13 13 13 20 20 20 13 13 13 19 19 19 7 7 7 11 11 11 12 12 12 6 6 6 11 11 11 12 12 12 6 6 7 7 12 12 6 6 7 7 11 11 5 5 5 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 3 3 3 37 37 37 38 38 38 5 5 15 15 5 5 14 14 4 4 10 10 39 39 11 11 40 40 11 11 41 41 13 13 22 22 13 13 21 21 14 14 42 42 15 15 43 43 16 16 50 50 16 16 51 51 1 1 1 53 53 53 54 54 54 21 21 55 55 22 22 56 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 12 12 24 24 24 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 19 19 19 19 19 19 20 20 20 20 20 20 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 2 5 27 53 54 6 33 34 6 33 34 7 35 36 7 35 36 13 37 38 13 37 38 10 16 39 10 16 39 44 45 46 44 45 46 47 48 49 47 48 49 8 29 30 8 29 30 8 29 30 9 31 32 9 31 32 9 31 32 14 15 14 15 14 15 1 2 1 2 1 2 3 33 34 3 33 34 3 33 34 3 35 36 3 35 36 3 35 36 4 16 39 4 16 39 4 16 39 17 40 17 40 18 41 18 41 21 22 21 22 21 22 23 42 23 42 23 43 23 43 25 50 25 50 26 51 26 51 18 52 18 52 17 52 17 52 28 55 28 55 28 56 28 56 57 58 59 57 58 59 57 58 59 26 60 26 60 25 60 25 -2.1353 174.8385 -179.409 -57.9808 58.966 -59.2799 -179.2617 63.0118 169.4072 49.4254 -68.3012 58.1528 -64.0517 177.779 -170.6558 67.1397 -51.0296 -103.1541 19.1179 136.8886 127.0235 -110.7046 7.0662 48.3116 171.2118 -69.1586 174.6606 -62.4392 57.1904 176.4496 56.7863 -65.708 49.5102 -70.1531 167.3527 -64.7648 55.9518 174.7574 63.9305 -175.353 -56.5473 -53.149 65.5246 -175.4275 -174.9905 -56.3169 62.7311 66.5559 -174.7706 -55.7226 52.3535 174.2358 -67.8853 176.2182 -61.8994 55.9795 -68.7275 53.1549 171.0338 -0.4757 179.1785 -121.2513 58.4029 121.3532 -58.9925 38.9352 -144.2097 157.9735 -25.1713 -84.1097 92.7454 57.7576 177.4954 -65.4816 -61.3309 58.4069 175.4299 -179.2817 -59.5439 57.4791 -55.7185 68.143 -175.1974 -178.2634 -54.4019 62.2577 63.5511 -172.5875 -55.9279 179.7021 56.7723 -59.9415 55.429 -67.5009 175.7853 -60.5353 176.5348 59.821 178.9983 -1.1956 -0.6593 179.1469 -179.1765 1.7921 0.4917 -178.5397 140.5554 -42.3036 -95.9942 81.1468 19.3496 -163.5094 0.3194 -179.8259 -179.4892 0.3655 0.0191 -179.8475 179.0535 -0.8132 176.9849 -2.3105 -0.2023 -179.4976 -177.1291 4.159 0.0587 -178.6533 0.203 179.9572 -179.651 0.1031 -0.37 179.8758 179.4961 -0.2581 0.1153 179.8936 179.4036 -0.8181 0.1725 -179.7007 178.8507 -1.0225 179.7021 -60.5258 59.9813 61.2082 -179.0196 -58.5125 -61.5097 58.2624 178.7695 0.1171 179.7642 -179.6609 -0.0138 -0.2599 -179.9069 179.6133 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 348.2689999999997 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0.02115 0.17971 -0.09923 0.30774 0.25396 0.53837 -0.18169 0.69446 1.11941 0.32571 -1.13163 -1.43571 0.77001 0.86724 0.55093 -0.71789 0.74280 -0.59530 -0.28903 0.59910 1.39242 -0.65705 0.45872 -0.34036 1.85606 -1.55970 0.86039 -0.66262 -0.14368 0.03935 -0.03628 -1.14593 -0.02527 1.17014 -0.06769 -1.31036 1.32269 0.37143 0.16286 -0.30450 -0.03881 -0.03601 -0.03352 -0.09077 0.00801 0.00216 0.08129 0.03095 -0.00205 -0.05295 -0.07771 -0.06380 0.01274 -0.00016 -0.00145 -0.01587 -0.00491 -0.00967 -0.02758 0.03001 -0.05717 0.04167 -0.03402 -0.00590 -0.00052 -0.02429 -0.01426 -0.00363 -0.00292 0.00204 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 60 H 1S 2S 1 1.8268 1.2561 0.5005 2.2727 -158.0044 -158.1085 -163.7238 -0.7461 2.9671 3.3977 1.9412 1.8371 -3.7783 -0.7461 2.9671 3.3977 77.1821 -26.7883 7.1512 25.8451 4.0720 -2.2933 16.8937 -24.4194 17.4857 21.6071 -13111.4282 -3840.2770 -1090.5780 5.9599 -211.7356 111.2259 5.8146 -91.5874 10.6475 -2540.2355 -2358.7192 -867.8447 -75.2388 26.3275 -43.3258 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348.2689999999997 AuxInfo=1/0/N:27,19,20,24,28,23,25,26,17,18,21,22,14,15,6,7,8,9,10,16,11,13,12,5,4,3,2,1/E:(2,3)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.3,21.3,23.3,27.1/rA:60OO1NNCCCCCCC3C3CC3C3C3C3C3CCC3C3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s3s7;s3;s5;s1s2s5;s4s10;s11;s11;s13;s14;s15;s4;s4;s16;s16;s17s18;s1;s21;s22;s24;s25s26;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s17;s18;s19;s19;s19;s20;s20;s20;s21;s22;s23;s24;s24;s25;s26;s27;s27;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2614295 0.0937997 0.0882947 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= 321 321 322 323 323 MxSgAt= 60 MxSgA2= 60. 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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= 27028 NPrTT= 136144 LenC2= 22582 LenP2D= 67810. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 344 RedAO= T EigKep= 8.40D-04 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 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= 327 327 327 327 328 MxSgAt= 60 MxSgA2= 60. 1 Closed 1 0 1 -1191.51982488057 -1191.62680797566 -0.106983095099 -1191.89586542552 -0.269057449855 -1190.43037359373 1.465491831789 -1191.86597526835 -1.435601674617 -1192.04191863306 -0.175943364713 -1192.04214167903 -0.000223045967 -1192.04269365894 -0.000551979910 -1192.04273929250 -0.000045633562 -1192.04314457835 -0.000405285853 -1192.04314422806 0.000000350291 -1192.04314557406 -0.000001346003 -1192.04314579529 -0.000000221224 -1192.04314591486 -0.000000119576 -1192.04314592127 -0.000000006407 -1192.04314592144 -0.000000000166 -1192.04314592150 -0.000000000066 -1192.04314592 17 1.187789552359e+03 -8.131905559862e+03 3.073628192803e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1781557604. IVT= 378494 IEndB= 378494 NGot= 4160749568 MDV= 2399723605 LenX= 2399723605 LenY= 2399604828 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= 59340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.18705814e-01 4.94170627e-01 1.96926197e-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 60 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003127759 -0.007805827 0.011761957 -0.002066661 0.034339364 -0.031805481 -0.006388735 -0.013575606 0.001121244 -0.008811992 -0.000111596 0.009427411 -0.007328892 -0.007795974 0.000184878 -0.002801991 -0.004044576 0.006691088 -0.000020135 0.000623450 -0.000445466 0.004649600 -0.012905680 -0.000435792 0.016393896 -0.004795012 -0.003470195 0.003255890 -0.015393905 0.004076401 -0.023488697 0.016440898 0.012120827 -0.007719992 -0.033625559 0.015663867 -0.004484911 0.006011979 0.006989058 0.005222731 -0.008384142 0.010453097 0.003958690 -0.000368030 -0.011184902 0.015462331 0.039753354 -0.004958835 0.003990964 -0.006146111 0.005828483 0.004251865 -0.000527947 -0.009606283 -0.015210958 0.016318704 0.007595894 -0.016636075 0.007843294 -0.001832067 0.002018978 -0.019310900 -0.007876006 -0.013135612 -0.009091214 0.020200651 0.010210861 -0.010077689 0.000003759 0.017703439 0.025213490 -0.000649106 0.004576286 -0.009952801 -0.005226825 -0.007613575 -0.002965198 0.007659451 0.000653550 -0.007039970 0.005865862 -0.004023181 -0.013749495 0.002945500 -0.001384284 -0.005445209 -0.001768183 0.006159595 0.001563048 0.000465658 0.004249617 0.002096060 -0.003759723 -0.000465539 -0.004171084 0.004492832 -0.004353088 0.000030463 0.004440944 0.004062686 0.015965586 -0.003439018 0.005981428 0.011942031 -0.004383972 -0.011429714 -0.003717126 0.001003089 -0.003483285 -0.000930317 0.004541362 -0.003332575 0.013824107 -0.005867774 0.010796005 -0.001744421 -0.012536717 -0.005669132 0.004664114 0.003067490 -0.003548043 0.004944379 -0.004422154 0.001793359 -0.003606257 0.005384128 0.003133882 -0.000988891 -0.005893162 -0.006854498 0.000179997 -0.002659480 0.009989918 0.001679367 -0.009856405 0.005756645 -0.000475510 0.002530127 0.004292656 -0.001210517 -0.014449713 0.004320693 -0.006971201 0.004420335 -0.002849821 0.006031096 0.000381951 0.006424018 0.005793487 -0.004379396 0.000381612 0.009296345 -0.002130935 0.005141357 -0.004735124 -0.000588096 -0.000874195 0.001631446 -0.007812644 -0.005322209 0.005189456 -0.003863551 0.003040497 -0.005522897 -0.002906933 -0.005307122 -0.001504865 0.004402804 0.002646016 0.005851155 -0.001546767 -0.002159279 0.001810091 0.005996426 0.005203438 -0.003624220 -0.001179384 -0.002086074 -0.006721887 0.001218389 0.039753354 0.009200275 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1192.07921304851 -1192.07922854619 -0.000015497685 -1192.07922829665 0.000000249541 -1192.07922862885 -0.000000332194 -1192.07922864639 -0.000000017540 -1192.07922865074 -0.000000004357 -1192.07922865150 -0.000000000759 -1192.07922865158 -0.000000000079 -1192.07922865 8 1.185911429848e+03 -8.087639482730e+03 3.052782894309e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1781557604. IVT= 378494 IEndB= 378494 NGot= 4160749568 MDV= 2399723605 LenX= 2399723605 LenY= 2399604828 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= 59340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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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V V V V V V -18.801015 -18.755671 -13.987150 -13.979509 -10.021457 -9.954532 -9.929626 -9.924042 -9.916557 -9.914469 -9.910967 -9.907901 -9.907626 -9.904091 -9.903594 -9.903298 -9.902277 -9.901660 -9.901195 -9.899662 -9.899593 -9.899348 -9.898915 -9.894773 -9.894702 -9.892463 -9.890166 -9.887978 -1.003307 -0.924445 -0.840843 -0.827430 -0.780352 -0.766682 -0.741986 -0.701250 -0.693844 -0.677950 -0.669561 -0.669425 -0.665023 -0.644509 -0.627715 -0.607053 -0.580845 -0.567894 -0.555840 -0.542708 -0.536245 -0.533744 -0.527482 -0.513029 -0.494639 -0.485723 -0.465972 -0.452412 -0.442353 -0.433573 -0.421505 -0.419494 -0.418021 -0.410869 -0.403066 -0.400216 -0.395305 -0.387397 -0.386478 -0.384471 -0.380929 -0.374432 -0.372365 -0.367847 -0.363157 -0.359295 -0.351892 -0.348340 -0.345951 -0.340653 -0.336849 -0.330545 -0.326389 -0.321199 -0.319699 -0.314755 -0.311030 -0.308467 -0.304455 -0.302127 -0.299366 -0.296057 -0.291540 -0.287343 -0.280669 -0.273232 -0.266108 -0.252835 -0.226884 -0.222937 -0.218403 -0.212354 -0.211006 -0.159973 -0.154255 -0.051355 -0.035931 -0.032270 -0.029443 -0.024054 0.052453 0.077898 0.082677 0.083740 0.089379 0.093231 0.097956 0.100079 0.103736 0.106651 0.108193 0.111635 0.118763 0.123358 0.127776 0.131020 0.133577 0.135565 0.136693 0.138780 0.140754 0.142299 0.146314 0.151257 0.154332 0.157944 0.161957 0.163200 0.165725 0.166745 0.170749 0.172055 0.175047 0.176970 0.181068 0.185732 0.187967 0.190572 0.195051 0.197774 0.202677 0.203560 0.209003 0.213887 0.218130 0.223950 0.228004 0.230224 0.232891 0.237492 0.242688 0.248491 0.252947 0.257265 0.263094 0.265862 0.271764 0.272515 0.273946 0.276914 0.279817 0.285840 0.288996 0.289851 0.300557 0.302597 0.305507 0.309165 0.314792 0.316425 0.327586 0.333808 0.339113 0.344207 0.350862 0.352476 0.356008 0.360842 0.363541 0.368764 0.373745 0.374502 0.377703 0.381487 0.385726 0.388333 0.389479 0.393567 0.398787 0.405230 0.407849 0.410818 0.412604 0.422094 0.425649 0.434590 0.438716 0.440284 0.443072 0.448832 0.453414 0.461544 0.469271 0.474150 0.476281 0.481743 0.488064 0.501906 0.503109 0.506739 0.513959 0.518030 0.535823 0.556318 0.565277 0.570195 0.579925 0.582968 0.586283 0.595702 0.601368 0.611166 0.618010 0.627365 0.629174 0.638905 0.642746 0.653066 0.659283 0.662268 0.671488 0.687841 0.711095 0.727400 0.737516 0.741389 0.769660 0.770471 0.784734 0.792004 0.818446 0.829964 0.846577 0.855218 0.864211 0.868282 0.871115 0.894829 0.899956 0.911586 0.917036 0.927270 0.934553 0.940546 0.951570 0.960720 0.962173 0.966120 0.972486 0.980092 0.997570 1.013772 1.023577 1.033412 1.043670 1.051976 1.057558 1.062131 1.067043 1.076638 1.084522 1.090415 1.094853 1.101901 1.119807 1.129205 1.136693 1.142191 1.149626 1.151851 1.158845 1.168116 1.176172 1.191822 1.204159 1.209080 1.214107 1.219273 1.243428 1.271743 1.274390 1.295531 1.300723 1.305827 1.335310 1.362171 1.369727 1.379186 1.398697 1.411976 1.468974 1.499911 1.519961 1.570139 1.599995 1.643975 1.745709 1.823839 22.334983 22.343833 22.485776 22.497335 22.525903 22.554609 22.561568 22.564765 22.572175 22.587970 22.605411 22.615362 22.619102 22.628896 22.651035 22.670444 22.681840 22.690049 22.700239 22.707247 22.724019 22.755128 22.790245 22.792084 31.552266 31.576841 41.533022 41.596503 29.115164 29.116482 22.049797 22.048761 15.955756 15.959614 15.956966 15.958138 15.954592 15.957223 15.957735 15.957445 15.957085 15.955311 15.955519 15.956160 15.954432 15.954350 15.957265 15.955990 15.954107 15.956060 15.956022 15.954540 15.956572 15.954287 15.956195 15.955667 2.479785 2.811437 1.667051 1.732372 1.478873 1.499685 1.487423 1.520092 1.549657 1.459200 1.577244 1.586480 1.603973 1.554785 1.484273 1.585859 1.565968 1.388913 1.521298 1.441777 1.476935 1.489252 1.535208 1.491430 1.385544 1.518764 0.996666 1.042914 1.140436 1.135607 1.328563 1.230671 1.229300 1.364084 1.629270 1.297559 1.488316 1.277923 1.310932 1.215449 1.237902 1.219540 1.239877 1.243704 1.186397 1.371096 1.262754 1.383986 1.328242 1.142040 1.186477 1.239519 1.258236 1.143621 1.108438 1.295963 1.241572 1.322690 1.409288 1.387652 1.383715 1.298198 1.613415 1.368765 1.473204 1.572385 1.466491 2.227843 1.875561 1.173523 1.132698 1.716347 1.229427 1.653802 1.703141 1.985347 1.390176 1.399973 1.393491 1.772735 2.098790 1.358056 1.204711 1.351165 1.302482 1.314873 1.338307 1.247460 1.361249 1.278764 1.293641 1.249986 1.193782 1.239772 1.229575 1.218402 1.210145 1.178997 1.324038 1.227063 1.247029 1.167128 1.246336 1.344504 1.128188 1.387386 1.249610 1.182704 1.319666 1.289268 1.330677 1.326703 1.353042 1.396780 1.395330 1.245628 1.273663 1.237142 1.313262 1.280727 1.335193 1.337534 1.423124 1.323915 1.450826 1.434096 1.575008 1.181065 1.330906 1.485154 1.502424 1.273390 1.452237 1.607455 1.683593 1.345104 1.496028 1.516164 1.546178 1.551617 1.575424 1.460042 1.578976 1.472989 1.381303 1.390356 1.490767 1.664124 1.600995 1.724897 1.481047 1.488379 1.604379 1.603323 1.624811 1.779291 1.633990 1.610364 1.769853 1.898961 1.971016 1.768985 2.091177 2.090906 2.219684 1.798680 1.962881 1.678872 1.905010 1.842188 1.842297 1.960731 1.892655 2.019743 2.065211 2.194331 2.135388 1.910168 1.877911 2.178511 2.208507 2.139235 2.460944 2.164915 1.915613 2.101444 1.975924 2.042594 2.173301 1.945173 2.105276 2.435067 2.235450 1.993286 2.077788 2.103608 2.075184 2.174714 2.075807 2.216097 2.253201 2.211957 2.216791 2.808942 2.586358 2.544092 2.536105 1.866031 2.100502 2.026435 2.170443 1.985020 2.634712 2.542544 2.353660 2.337497 2.480736 2.434228 2.546457 2.299392 2.543375 2.406401 2.692798 2.693986 2.894503 2.645451 2.871900 2.732606 2.801094 2.883758 2.900631 2.930621 2.878650 2.907584 2.883877 2.829210 2.800287 2.868027 2.932827 2.853677 2.918416 2.919961 2.923282 2.894032 2.893108 2.712371 2.798461 2.840898 2.621332 2.735375 2.844506 2.711320 2.665674 2.901125 2.711422 2.768928 2.810411 2.675029 2.656590 2.635213 2.792034 2.694441 2.636238 2.701697 2.795155 2.680307 2.763134 2.836532 2.875606 2.724670 2.744689 2.961041 2.766167 2.749665 2.837708 2.856948 2.867097 3.288183 3.021822 3.145912 3.254293 2.987466 3.043906 3.193531 3.737558 4.011838 5.091244 5.463127 57.406417 57.406888 57.401932 57.405217 57.401570 57.406391 57.400685 57.403403 57.404978 57.401429 57.398522 57.406604 57.382109 57.406275 57.396971 57.400303 57.392243 57.396917 57.393454 57.390823 57.392766 57.399537 57.381978 57.383484 80.071561 80.071535 105.847452 105.837083 1.185911429848D+03 PT55194.200S 2017-04-29T04:19:37.000+02:00 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|60 H 1S|2S 1.13231 0.85929 0.94718 0.88782 1.12358 1.12495 1.20816 0.27892 0.28186 0.38719 1.13246 0.85918 0.97229 0.84294 1.16006 1.18789 1.05677 0.38739 0.33387 0.27474 1.15934 0.83083 0.82838 0.76529 0.92250 1.18413 0.92713 0.04905 0.33289 0.02368 1.15936 0.83082 0.82851 0.77150 0.95131 0.90214 1.17343 0.08346 0.03988 0.35567 1.17426 0.81370 0.71903 0.60800 0.87666 0.85309 0.89024 -0.00438 -0.02629 -0.03600 1.17423 0.81406 0.71860 0.68616 0.89767 0.91836 0.86733 0.12685 0.17555 0.15658 1.17425 0.81405 0.72004 0.66948 0.86287 0.90984 0.90399 0.08994 0.18713 0.17802 1.17427 0.81408 0.72830 0.65026 0.85317 0.90857 0.89588 0.07575 0.17317 0.14641 1.17423 0.81410 0.72613 0.65597 0.90398 0.93963 0.82816 0.11090 0.21944 0.07782 1.17428 0.81402 0.73190 0.65191 0.83784 0.88787 0.93207 0.07397 0.15551 0.19055 1.17436 0.81376 0.75474 0.39583 0.84298 0.83246 0.92691 0.00391 0.02868 -0.24614 1.17454 0.81375 0.80137 0.25488 0.78352 0.89640 0.79617 0.11659 0.08492 0.12022 1.17430 0.81386 0.72665 0.65441 0.83489 0.86036 0.92597 0.00899 0.04821 0.15011 1.17432 0.81396 0.75101 0.55106 0.85865 0.84971 0.93728 0.13905 0.10990 0.21795 1.17430 0.81399 0.75042 0.53166 0.86079 0.85924 0.93065 0.12625 0.17346 0.17651 1.17432 0.81382 0.75819 0.35346 0.86305 0.91171 0.84757 -0.00822 -0.18359 -0.05311 1.17437 0.81404 0.75354 0.52567 0.84998 0.84885 0.92737 0.12198 0.17210 0.08012 1.17437 0.81408 0.75393 0.52561 0.85339 0.84314 0.93069 0.14141 0.10826 0.12243 1.17423 0.81425 0.73465 0.69264 0.94086 0.82120 0.94157 0.22869 0.10923 0.22589 1.17423 0.81425 0.73368 0.69227 0.87458 0.95888 0.87286 0.15753 0.23604 0.16257 1.17431 0.81395 0.75375 0.52593 0.86272 0.93260 0.85435 0.18713 0.03926 0.24610 1.17431 0.81396 0.74994 0.53665 0.86116 0.94592 0.84242 0.18991 0.12500 0.19718 1.17437 0.81412 0.75505 0.52149 0.86194 0.85358 0.91177 0.18904 0.18319 -0.01812 1.17431 0.81423 0.74840 0.57748 0.90111 0.76590 0.95716 0.09558 0.07241 0.12735 1.17437 0.81408 0.75383 0.51904 0.85085 0.93846 0.83878 0.12834 0.10986 0.14387 1.17438 0.81409 0.75427 0.51348 0.85874 0.92744 0.84030 0.20176 -0.04318 0.20283 1.17418 0.81433 0.72681 0.67280 0.90078 0.93465 0.90258 0.16975 0.21585 0.17294 1.17438 0.81413 0.75458 0.52128 0.85131 0.94016 0.83590 0.11531 0.12386 0.12358 0.51484 0.26152 0.51521 0.25659 0.51664 0.27361 0.51437 0.25127 0.51973 0.25958 0.52178 0.28963 0.51904 0.22079 0.52791 0.26768 0.51765 0.23632 0.52442 0.25890 0.52512 0.27393 0.52377 0.21980 0.52086 0.23140 0.52139 0.24934 0.52111 0.24908 0.51668 0.26142 0.51790 0.28117 0.51938 0.23422 0.51801 0.29188 0.51624 0.21808 0.51733 0.25742 0.52498 0.25222 0.51717 0.19411 0.52087 0.24703 0.51797 0.25831 0.51857 0.26011 0.52189 0.25093 0.52194 0.25061 0.51209 0.27325 0.51278 0.26144 0.51211 0.25328 0.52129 0.25033 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 60 O O N N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.231251 -0.207575 -0.023218 -0.096075 0.131679 -0.535380 -0.509615 -0.419866 -0.450364 -0.449925 0.472520 0.157640 -0.197750 -0.402876 -0.397277 0.522799 -0.268026 -0.267319 -0.683212 -0.676890 -0.390110 -0.436459 -0.246443 -0.233931 -0.271481 -0.244095 -0.684674 -0.254495 0.223637 0.228200 0.209745 0.234359 0.220687 0.188596 0.260162 0.204405 0.246033 0.216687 0.200941 0.256426 0.247739 0.229270 0.229814 0.221898 0.200932 0.246398 0.190109 0.265677 0.225246 0.222801 0.288722 0.232102 0.223718 0.221322 0.227180 0.227447 0.214655 0.225778 0.234603 0.228380 0.00000 -9.95453 -9.92963 -9.92404 -9.91656 -9.91447 -9.91097 -9.90790 -9.90763 -9.90409 -9.90359 -9.90330 -9.90228 -9.90166 -9.90120 -9.89966 -9.89959 -9.89935 -9.89892 -9.89477 -9.89470 -9.89246 -9.89017 -9.88798 -1.00331 -0.92445 -0.84084 -0.82743 -0.78035 -0.76668 -0.74199 -0.70125 -0.69384 -0.67795 -0.66956 -0.66943 -0.66502 -0.64451 -0.62771 -0.60705 -0.58084 -0.56789 -0.55584 -0.54271 -0.53625 -0.53374 -0.52748 -0.51303 -0.49464 -0.48572 -0.46597 -0.45241 -0.44235 -0.43357 -0.42150 -0.41949 -0.41802 -0.41087 -0.40307 -0.40022 -0.39530 -0.38740 -0.38648 -0.38447 -0.38093 -0.37443 -0.37237 -0.36785 -0.36316 -0.35929 -0.35189 -0.34834 -0.34595 -0.34065 -0.33685 -0.33054 -0.32639 -0.32120 -0.31970 -0.31475 -0.31103 -0.30847 -0.30446 -0.30213 -0.29937 -0.29606 -0.29154 -0.28734 -0.28067 -0.27323 -0.26611 -0.25284 -0.22688 -0.22294 -0.21840 -0.21235 -0.21101 -0.15997 -0.15426 -0.05135 -0.03593 -0.03227 -0.02944 -0.02405 0.05245 0.07790 0.08268 0.08374 0.08938 0.09323 0.09796 0.10008 0.10374 0.10665 0.10819 0.11164 0.11876 0.12336 0.12778 0.13102 0.13358 0.13557 0.13669 0.13878 0.14075 0.14230 0.14631 0.15126 0.15433 0.15794 0.16196 0.16320 0.16572 0.16675 0.17075 0.17206 0.17505 0.17697 0.18107 0.18573 0.18797 0.19057 0.19505 0.19777 0.20268 0.20356 0.20900 0.21389 0.21813 0.22395 0.22800 0.23022 0.23289 0.23749 0.24269 0.24849 0.25295 0.25726 0.26309 0.26586 0.27176 0.27251 0.27395 0.27691 0.27982 0.28584 0.28900 0.28985 0.30056 0.30260 0.30551 0.30916 0.31479 0.31643 0.32759 0.33381 0.33911 0.34421 0.35086 0.35248 0.35601 0.36084 0.36354 0.36876 0.37374 0.37450 0.37770 0.38149 0.38573 0.38833 0.38948 0.39357 0.39879 0.40523 0.40785 0.41082 0.41260 0.42209 0.42565 0.43459 0.43872 0.44028 0.44307 0.44883 0.45341 0.46154 0.46927 0.47415 0.47628 0.48174 0.48806 0.50191 0.50311 0.50674 0.51396 0.51803 0.53582 0.55632 0.56528 0.57019 0.57992 0.58297 0.58628 0.59570 0.60137 0.61117 0.61801 0.62736 0.62917 0.63891 0.64275 0.65307 0.65928 0.66227 0.67149 0.68784 0.71110 0.72740 0.73752 0.74139 0.76966 0.77047 0.78473 0.79200 0.81845 0.82996 0.84658 0.85522 0.86421 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321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|60 H 1S|2S 1.13241 0.85923 0.95098 0.90382 1.18075 1.15735 1.07544 0.39009 0.36560 0.24762 1.13252 0.85914 0.97248 0.86559 1.08172 1.10399 1.19457 0.37186 0.30364 0.36462 1.15933 0.83092 0.82334 0.75492 0.92205 1.17762 0.92610 0.07293 0.36402 0.04154 1.15941 0.83089 0.82938 0.76655 0.89114 0.93881 1.17303 0.07917 0.09408 0.36181 1.17433 0.81375 0.71815 0.61999 0.85989 0.84125 0.89018 -0.00739 -0.02338 -0.00825 1.17425 0.81408 0.71851 0.68888 0.87405 0.89727 0.90271 0.09718 0.15065 0.16430 1.17429 0.81409 0.72291 0.65425 0.88966 0.90636 0.86616 0.11421 0.15890 0.14942 1.17432 0.81407 0.72660 0.67616 0.89891 0.90909 0.82572 0.13448 0.18486 0.10279 1.17433 0.81415 0.72958 0.65792 0.86203 0.90416 0.86484 0.11319 0.18238 0.13011 1.17433 0.81411 0.73035 0.67150 0.81636 0.86118 0.95333 0.04252 0.14933 0.22373 1.17442 0.81379 0.75166 0.43888 0.85483 0.86924 0.84639 -0.03523 -0.11074 -0.02725 1.17467 0.81375 0.80156 0.31233 0.77469 0.86042 0.78629 0.14781 0.08242 0.06540 1.17440 0.81392 0.73011 0.62753 0.81388 0.85915 0.90724 -0.01406 0.06939 0.15992 1.17437 0.81400 0.75006 0.57392 0.87836 0.88468 0.85408 0.17206 0.07439 0.23169 1.17436 0.81400 0.75105 0.55421 0.86297 0.91317 0.84358 0.08523 0.18247 0.18963 1.17441 0.81389 0.75623 0.41420 0.78257 0.89989 0.89829 0.18323 -0.15716 -0.22898 1.17441 0.81409 0.75307 0.53689 0.85851 0.90245 0.84380 0.06308 0.16673 0.13666 1.17441 0.81411 0.75341 0.53889 0.87334 0.88588 0.84646 0.16950 0.01693 0.18887 1.17429 0.81432 0.73339 0.69798 0.94983 0.85192 0.87585 0.22576 0.13739 0.17889 1.17429 0.81430 0.73316 0.69810 0.83301 0.90620 0.93731 0.12728 0.19039 0.21999 1.17440 0.81401 0.75322 0.55082 0.77672 0.90336 0.93082 0.22382 0.09632 0.21012 1.17438 0.81400 0.74948 0.56297 0.77992 0.93100 0.90459 0.23486 0.21567 0.03056 1.17442 0.81415 0.75489 0.53778 0.87062 0.89614 0.83652 0.15077 0.09946 0.10778 1.17444 0.81420 0.75035 0.60116 0.87245 0.80172 0.90026 0.14399 0.10676 0.05967 1.17442 0.81414 0.75426 0.52631 0.77705 0.92017 0.90678 0.24080 0.15911 -0.03657 1.17441 0.81413 0.75358 0.53093 0.77595 0.90067 0.92786 0.23229 -0.02076 0.14773 1.17422 0.81436 0.72608 0.68301 0.93123 0.93000 0.85939 0.22261 0.21748 0.11773 1.17442 0.81417 0.75423 0.53829 0.77617 0.90795 0.91758 0.21877 0.06677 0.07900 0.51152 0.27346 0.51148 0.26758 0.51275 0.26684 0.51145 0.26775 0.51611 0.23798 0.51196 0.28953 0.51115 0.28026 0.51740 0.27508 0.51313 0.26803 0.51914 0.25415 0.51155 0.30276 0.51911 0.22665 0.51451 0.23150 0.51645 0.26028 0.51634 0.25879 0.51305 0.26982 0.50891 0.30149 0.51683 0.24156 0.50902 0.30197 0.51274 0.23125 0.51375 0.27059 0.51583 0.24311 0.51213 0.21732 0.51606 0.25605 0.51282 0.25896 0.51306 0.25996 0.51649 0.26152 0.51645 0.26203 0.50737 0.28149 0.50880 0.26262 0.50850 0.25827 0.51621 0.25971 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 60 O O N N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.263292 -0.250129 -0.072783 -0.124251 0.121473 -0.481856 -0.450232 -0.446997 -0.432677 -0.436756 0.424026 0.180681 -0.141482 -0.407610 -0.370674 0.463435 -0.249679 -0.261800 -0.639628 -0.634036 -0.433597 -0.397435 -0.242534 -0.225006 -0.236470 -0.236799 -0.676109 -0.247349 0.215013 0.220942 0.220409 0.220798 0.245910 0.198509 0.208590 0.207522 0.218840 0.226710 0.185688 0.254240 0.253994 0.223274 0.224869 0.217130 0.189608 0.241611 0.189016 0.256002 0.215661 0.241057 0.270546 0.227891 0.228221 0.226984 0.221985 0.221524 0.211138 0.228582 0.233225 0.224078 0.00000 6.02599948e-02 7.14475079e-02 3.61609990e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1532 0.1816 0.9191 0.9493 -162.9460 -160.0996 -160.3130 -5.7605 8.1340 1.8731 -1.8265 1.0200 0.8065 -5.7605 8.1340 1.8731 24.3237 -82.8199 21.2804 6.7196 -7.8665 -9.7747 -9.9111 -13.4024 30.5411 39.3133 -11974.4291 -3232.5992 -2354.3749 326.9459 305.5781 474.7802 14.8684 190.1324 4.5731 -2453.2351 -2293.0193 -946.6473 123.9848 193.1378 230.5519 0 -1192.0792287 9.139E-9 5.686E-6 -1.3579545,0.758327,0.5996275,-4.2828098,6.0474448,1.3925734 C01 [X(C24H32N2O2)] 0.06026 0.0714475 0.36161 @ 0.000016017 -0.000009153 -0.000009563 0.000004840 0.000003007 0.000003376 -0.000003876 0.000008791 -0.000004931 -0.000002328 -0.000005785 0.000005531 -0.000020688 0.000010658 0.000014485 0.000017964 0.000000829 -0.000017799 0.000007784 -0.000004642 -0.000000215 -0.000009339 -0.000000929 -0.000009969 -0.000007154 -0.000013563 0.000006095 0.000013252 0.000012214 -0.000007560 0.000005806 -0.000015222 -0.000000689 -0.000011613 0.000001452 -0.000002521 -0.000006193 -0.000001235 0.000001693 -0.000006211 0.000008055 0.000000977 0.000002491 -0.000002997 0.000005689 -0.000001982 0.000002932 -0.000003000 0.000001158 -0.000005192 0.000007442 -0.000000689 -0.000001913 0.000003830 0.000001987 0.000003417 -0.000016723 -0.000001929 0.000002747 -0.000004695 0.000004140 0.000002528 0.000001667 0.000004009 0.000004446 -0.000009712 0.000003096 -0.000007419 0.000005322 -0.000010795 0.000008848 0.000000266 0.000001252 -0.000002396 0.000000855 -0.000000854 0.000000598 0.000008330 0.000000461 0.000006103 0.000002852 -0.000002332 0.000002507 0.000006098 -0.000001253 -0.000000991 0.000007228 -0.000002322 -0.000000486 0.000007019 -0.000000022 -0.000005287 0.000001243 -0.000000021 -0.000005319 -0.000000684 -0.000000454 0.000004216 -0.000001696 0.000003782 0.000007629 0.000001923 0.000003567 0.000000416 -0.000003554 0.000002934 -0.000000885 -0.000000626 -0.000003673 -0.000006065 -0.000003261 0.000002495 -0.000007996 0.000001867 -0.000002047 -0.000003631 -0.000005540 -0.000000941 0.000002078 0.000006898 0.000001547 -0.000000790 0.000000754 -0.000001136 0.000000255 0.000008156 0.000000825 -0.000003599 0.000003606 -0.000001453 -0.000001605 -0.000006102 -0.000000409 -0.000003044 -0.000002665 0.000002906 -0.000003283 -0.000003758 0.000001057 -0.000003233 0.000000035 -0.000000403 -0.000002773 -0.000000886 0.000002918 0.000002549 -0.000005299 -0.000003325 -0.000002179 0.000004372 -0.000000252 0.000004748 0.000000774 -0.000000367 -0.000002667 0.000007501 0.000001603 -0.000002980 0.000001061 0.000003059 0.000002021 -0.000008041 -0.000000704 0.000001203 0.000003966 -0.000002177 0.000006551 -0.000000272 -0.000001440 0.000003540 -0.000002343 -0.000001333 0.000004515 -0.000002715 -0.000000026 0.000003774 0.000000113 -0.000001205 0.000004628 0.000003796 348.2689999999997 AuxInfo=1/0/N:27,19,20,24,28,23,25,26,17,18,21,22,14,15,6,7,8,9,10,16,11,13,12,5,4,3,2,1/E:(2,3)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.3,21.3,23.3,27.1/rA:60OO1NNCCCCCCC3C3CC3C3C3C3C3CCC3C3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s3s7;s3;s5;s1s2s5;s4s10;s11;s11;s13;s14;s15;s4;s4;s16;s16;s17s18;s1;s21;s22;s24;s25s26;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s17;s18;s19;s19;s19;s20;s20;s20;s21;s22;s23;s24;s24;s25;s26;s27;s27;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000026013 EM64L-G09RevD.01 29-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 174 C1[X(C24H32N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 348.2689999999997 0 1 AuxInfo=1/0/N:27,19,20,24,28,23,25,26,17,18,21,22,14,15,6,7,8,9,10,16,11,13,12,5,4,3,2,1/E:(2,3)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.3,21.3,23.3,27.1/rA:60OO1NNCCCCCCC3C3CC3C3C3C3C3CCC3C3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s3s7;s3;s5;s1s2s5;s4s10;s11;s11;s13;s14;s15;s4;s4;s16;s16;s17s18;s1;s21;s22;s24;s25s26;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s17;s18;s19;s19;s19;s20;s20;s20;s21;s22;s23;s24;s24;s25;s26;s27;s27;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31505.inp" -scrdir="/scratch/" chk=000026013-Freq.chk nprocshared=8 mem=31GB #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 000026013 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000697 0.000096 0.078047 0.022324 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.475880e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2656.8659203756 344 800 344 103 103 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 60 60 60 1.00e+00 60 T C24H32N2O2 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 0 348.2689999999997 AuxInfo=1/0/N:27,19,20,24,28,23,25,26,17,18,21,22,14,15,6,7,8,9,10,16,11,13,12,5,4,3,2,1/E:(2,3)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.3,21.3,23.3,27.1/rA:60OO1NNCCCCCCC3C3CC3C3C3C3C3CCC3C3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s3s7;s3;s5;s1s2s5;s4s10;s11;s11;s13;s14;s15;s4;s4;s16;s16;s17s18;s1;s21;s22;s24;s25s26;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s17;s18;s19;s19;s19;s20;s20;s20;s21;s22;s23;s24;s24;s25;s26;s27;s27;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2614295 0.0937997 0.0882947 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= 27028 NPrTT= 136144 LenC2= 22582 LenP2D= 67810. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 344 RedAO= T EigKep= 8.40D-04 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 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= 325 326 327 327 327 MxSgAt= 60 MxSgA2= 60. 1 Closed 1 0 1 -1191.59005938321 -1191.65372717544 -0.063667792230 -1191.90005777297 -0.246330597521 -1190.81716606867 1.082891704291 -1191.97442315673 -1.157257088058 -1192.07675790891 -0.102334752176 -1192.07850210483 -0.001744195926 -1192.07885396058 -0.000351855746 -1192.07890680339 -0.000052842807 -1192.07911403163 -0.000207228240 -1192.07911100157 0.000003030056 -1192.07911537245 -0.000004370879 -1192.07911529608 0.000000076375 -1192.07911550551 -0.000000209438 -1192.07911551524 -0.000000009728 -1192.07911551545 -0.000000000211 -1192.07911551543 0.000000000020 -1192.07911551557 -0.000000000133 -1192.07911552 18 1.185912042738e+03 -8.087640609543e+03 3.052783530914e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1781558180. IVT= 379070 IEndB= 379070 NGot= 4160749568 MDV= 2399723029 LenX= 2399723029 LenY= 2399604252 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= 59340 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= 60. Will process 61 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111111 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= 4160748620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1781196623. 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= 59340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 183 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 180 vectors produced by pass 0 Test12= 2.48D-14 1.00D-09 XBig12= 4.11D+02 6.61D+00. AX will form 180 AO Fock derivatives at one time. 180 vectors produced by pass 1 Test12= 2.48D-14 1.00D-09 XBig12= 1.24D+02 2.99D+00. 180 vectors produced by pass 2 Test12= 2.48D-14 1.00D-09 XBig12= 3.41D-01 4.28D-02. 180 vectors produced by pass 3 Test12= 2.48D-14 1.00D-09 XBig12= 1.16D-04 6.08D-04. 96 vectors produced by pass 4 Test12= 2.48D-14 1.00D-09 XBig12= 1.59D-08 9.14D-06. 4 vectors produced by pass 5 Test12= 2.48D-14 1.00D-09 XBig12= 1.32D-12 1.30D-07. 3 vectors produced by pass 6 Test12= 2.48D-14 1.00D-09 XBig12= 9.32D-16 1.98D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 823 with 183 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 269.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 289.753 -30.188 272.957 19.112 20.773 247.102 421.447 -57.864 514.482 64.441 61.670 468.514 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7876.200S 2017-04-29T04:36:29.000+02:00 -18.80099 -18.75568 -13.98713 -13.97950 -10.02146 -9.95453 -9.92962 -9.92404 -9.91657 -9.91447 -9.91097 -9.90790 -9.90761 -9.90409 -9.90359 -9.90329 -9.90227 -9.90166 -9.90119 -9.89965 -9.89959 -9.89934 -9.89890 -9.89476 -9.89470 -9.89245 -9.89017 -9.88796 -1.00330 -0.92444 -0.84084 -0.82742 -0.78034 -0.76668 -0.74198 -0.70125 -0.69384 -0.67795 -0.66956 -0.66943 -0.66502 -0.64451 -0.62772 -0.60705 -0.58084 -0.56789 -0.55584 -0.54270 -0.53624 -0.53374 -0.52748 -0.51303 -0.49464 -0.48572 -0.46594 -0.45241 -0.44235 -0.43357 -0.42150 -0.41949 -0.41802 -0.41087 -0.40306 -0.40021 -0.39530 -0.38740 -0.38648 -0.38447 -0.38093 -0.37443 -0.37237 -0.36785 -0.36315 -0.35929 -0.35189 -0.34834 -0.34595 -0.34065 -0.33685 -0.33055 -0.32639 -0.32119 -0.31970 -0.31476 -0.31103 -0.30846 -0.30445 -0.30212 -0.29936 -0.29605 -0.29154 -0.28734 -0.28067 -0.27323 -0.26610 -0.25283 -0.22689 -0.22294 -0.21840 -0.21236 -0.21100 -0.15996 -0.15425 -0.05136 -0.03593 -0.03226 -0.02943 -0.02406 0.05247 0.07791 0.08269 0.08375 0.08939 0.09324 0.09797 0.10009 0.10374 0.10665 0.10821 0.11164 0.11877 0.12336 0.12778 0.13103 0.13358 0.13557 0.13670 0.13878 0.14076 0.14231 0.14632 0.15126 0.15432 0.15794 0.16196 0.16320 0.16573 0.16675 0.17076 0.17206 0.17505 0.17697 0.18107 0.18575 0.18797 0.19058 0.19505 0.19777 0.20269 0.20357 0.20901 0.21389 0.21813 0.22396 0.22801 0.23021 0.23289 0.23750 0.24269 0.24849 0.25296 0.25727 0.26309 0.26587 0.27176 0.27252 0.27397 0.27691 0.27983 0.28583 0.28900 0.28984 0.30056 0.30258 0.30551 0.30917 0.31479 0.31644 0.32762 0.33382 0.33912 0.34420 0.35086 0.35250 0.35603 0.36085 0.36357 0.36876 0.37375 0.37451 0.37771 0.38149 0.38572 0.38835 0.38950 0.39358 0.39880 0.40523 0.40785 0.41085 0.41264 0.42211 0.42566 0.43462 0.43873 0.44028 0.44309 0.44886 0.45343 0.46155 0.46927 0.47416 0.47625 0.48176 0.48807 0.50191 0.50310 0.50673 0.51394 0.51803 0.53581 0.55630 0.56527 0.57023 0.57994 0.58298 0.58628 0.59569 0.60137 0.61114 0.61800 0.62737 0.62919 0.63894 0.64275 0.65310 0.65927 0.66226 0.67151 0.68784 0.71110 0.72741 0.73754 0.74140 0.76970 0.77049 0.78472 0.79202 0.81846 0.82998 0.84658 0.85521 0.86421 0.86830 0.87111 0.89484 0.89997 0.91158 0.91705 0.92726 0.93456 0.94054 0.95158 0.96071 0.96217 0.96612 0.97248 0.98010 0.99755 1.01377 1.02357 1.03338 1.04368 1.05198 1.05756 1.06214 1.06705 1.07664 1.08452 1.09042 1.09484 1.10189 1.11980 1.12922 1.13668 1.14219 1.14961 1.15185 1.15882 1.16812 1.17618 1.19183 1.20416 1.20909 1.21410 1.21929 1.24342 1.27174 1.27440 1.29556 1.30071 1.30583 1.33531 1.36217 1.36972 1.37919 1.39870 1.41199 1.46894 1.49990 1.51996 1.57014 1.60001 1.64398 1.74569 1.82389 22.33499 22.34384 22.48578 22.49733 22.52591 22.55462 22.56157 22.56477 22.57219 22.58797 22.60541 22.61537 22.61909 22.62890 22.65104 22.67045 22.68185 22.69005 22.70025 22.70725 22.72403 22.75513 22.79025 22.79209 31.55228 31.57685 41.53303 41.59651 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 60 O O N N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.263379 -0.250065 -0.072771 -0.124252 0.121820 -0.481665 -0.450737 -0.447243 -0.432461 -0.436903 0.423670 0.180445 -0.141339 -0.407535 -0.370285 0.463514 -0.249612 -0.261858 -0.639785 -0.633926 -0.433284 -0.397597 -0.242581 -0.224774 -0.236469 -0.236812 -0.676131 -0.247309 0.214980 0.220837 0.220488 0.220898 0.245925 0.198545 0.208623 0.207499 0.218853 0.226738 0.185660 0.254300 0.253949 0.223234 0.224871 0.217155 0.189609 0.241659 0.188976 0.255969 0.215637 0.240902 0.270539 0.227896 0.228192 0.226934 0.221970 0.221517 0.211125 0.228576 0.233210 0.224059 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 27 28 O O N N C C C C C C C C C C C C C C C C C C C C C C C C -0.263379 -0.250065 -0.072771 -0.124252 0.121820 -0.045848 -0.009352 -0.002773 -0.016339 0.008688 0.423670 0.180445 0.044322 -0.153235 -0.116335 0.463514 -0.026379 -0.036987 0.008638 0.026655 -0.192382 -0.127058 -0.014686 0.230353 -0.014499 -0.015295 -0.003220 -0.023250 0.00000 -3.68514682e-02 -4.01583420e-02 3.69464060e-01 2.89752952e+02 -3.01881219e+01 2.72956758e+02 1.91123804e+01 2.07726918e+01 2.47101854e+02 -9.3164 -4.4698 -0.0004 -0.0002 -0.0002 7.6133 14.0694 19.8045 25.6726 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.9574 19.7440 25.6179 29.9370 46.2208 46.7773 59.5558 71.7571 77.1792 82.5300 88.3292 122.1201 127.1617 141.9363 161.3152 167.5457 198.8877 212.0199 220.2020 236.5091 251.2335 257.9621 272.4515 296.6387 301.3498 321.1649 333.1447 344.4933 349.3126 359.3331 378.1346 385.6263 404.2239 407.1992 437.4220 455.6028 480.3060 495.9124 525.9523 536.7854 555.0609 581.1086 595.5549 615.8339 616.6382 637.5762 697.7508 705.7373 707.5578 749.6443 755.2105 771.4243 774.3215 780.7849 798.3025 816.1357 818.3107 853.3355 854.8733 859.3836 892.3699 912.1914 922.4322 934.1267 939.5373 979.0216 979.1746 983.3339 990.2502 991.0455 995.4015 995.7347 1001.2402 1008.4423 1022.3585 1023.9409 1027.4105 1031.0218 1032.1627 1049.6900 1061.2277 1077.7242 1082.8840 1090.5900 1094.8112 1111.3925 1121.0441 1131.0127 1133.7246 1136.5302 1159.8040 1164.2292 1168.6424 1173.5559 1180.1652 1189.6969 1193.5699 1198.2513 1201.3990 1211.3953 1238.2282 1246.0980 1247.6944 1279.9036 1288.1192 1295.4854 1303.2777 1316.5669 1320.3273 1328.0077 1329.3902 1346.6398 1348.8094 1354.3227 1370.5951 1378.4293 1384.9613 1390.1090 1399.7405 1417.0403 1433.5804 1438.2711 1440.4883 1444.2239 1455.3120 1462.2527 1462.8062 1469.5323 1472.3908 1472.7120 1474.7609 1479.6770 1482.4692 1483.0004 1485.2985 1486.2563 1493.1095 1589.1928 1591.5165 1603.9917 1610.3244 1613.2004 2833.7040 2835.7394 2849.6097 2864.3141 2867.3376 2932.6868 2995.4503 3003.9126 3007.4241 3009.4602 3025.0473 3028.9446 3031.7983 3035.9647 3058.0198 3067.8507 3076.6878 3080.0425 3087.3299 3092.1134 3094.7609 3107.1755 3116.9876 3120.4802 3124.3935 3128.2013 3137.3662 3141.1776 3145.1763 3156.3281 3159.5661 3169.0421 4.5480 3.2430 4.4599 4.1250 3.6778 3.4505 2.6184 3.9841 3.2785 5.2504 4.2555 3.4417 3.4275 3.2635 3.1489 3.5123 2.8368 2.1584 1.3706 2.7288 1.2931 1.8537 3.3881 3.1241 2.4751 2.9463 3.5075 2.7874 3.0575 3.0506 2.8439 2.2538 2.8396 2.8392 3.2097 2.9173 2.5328 3.2664 4.0972 4.1533 2.7105 2.4027 4.2294 6.3681 6.2583 4.3421 6.1152 1.7462 1.7090 3.1417 2.8179 2.5443 2.3765 3.6453 1.1057 1.7051 2.6654 2.1674 1.2606 1.6858 3.6744 1.9409 1.4605 2.3707 1.9907 1.4036 1.4080 2.6024 4.8293 4.3048 1.3883 1.3950 2.2143 2.3594 2.2453 1.8000 2.0126 1.9830 1.7255 2.7449 2.4054 1.5792 1.7322 1.3269 3.2075 2.2902 2.7412 2.2377 1.4723 1.6368 2.1789 2.5085 1.0643 1.0567 1.1290 1.2453 2.7305 2.2589 1.4085 2.1881 1.5361 2.2897 1.1363 1.4528 1.3500 1.7496 1.3955 1.3186 1.3529 1.3198 1.3479 1.4193 1.4032 1.3895 1.5214 5.7405 2.7912 1.7154 1.2643 1.1450 2.1244 1.7745 1.1233 1.3124 1.0991 1.0628 1.0403 1.0814 1.0653 1.0642 1.0768 2.0262 1.1333 1.9311 1.0662 1.1065 1.0605 5.9637 6.1410 7.9088 6.1264 7.3957 1.0716 1.0796 1.0577 1.0696 1.0577 1.0651 1.0358 1.0616 1.0647 1.0581 1.0862 1.0742 1.0752 1.0911 1.0881 1.1066 1.1010 1.1016 1.0995 1.0985 1.0991 1.1025 1.0841 1.0846 1.0875 1.0881 1.0919 1.0936 1.0962 1.0968 1.1014 1.0973 0.0005 0.0007 0.0017 0.0022 0.0046 0.0044 0.0055 0.0121 0.0115 0.0211 0.0196 0.0302 0.0327 0.0387 0.0483 0.0581 0.0661 0.0572 0.0392 0.0899 0.0481 0.0727 0.1482 0.1620 0.1324 0.1791 0.2294 0.1949 0.2198 0.2321 0.2396 0.1975 0.2734 0.2774 0.3618 0.3568 0.3443 0.4733 0.6678 0.7051 0.4920 0.4780 0.8838 1.4229 1.4021 1.0399 1.7541 0.5124 0.5041 1.0402 0.9469 0.8921 0.8395 1.3093 0.4152 0.6692 1.0516 0.9299 0.5428 0.7336 1.7240 0.9515 0.7322 1.2188 1.0353 0.7926 0.7954 1.4826 2.7901 2.4911 0.8104 0.8149 1.3079 1.4137 1.3827 1.1119 1.2517 1.2420 1.0831 1.7820 1.5961 1.0807 1.1968 0.9299 2.2651 1.6667 2.0297 1.6865 1.1150 1.2457 1.7268 2.0033 0.8564 0.8574 0.9265 1.0385 2.2919 1.9110 1.1978 1.8918 1.3876 2.0947 1.0422 1.4022 1.3198 1.7300 1.3965 1.3466 1.3895 1.3714 1.4035 1.5165 1.5041 1.5016 1.6839 6.4265 3.1544 1.9530 1.4595 1.3546 2.5723 2.1628 1.3733 1.6128 1.3715 1.3389 1.3115 1.3760 1.3607 1.3599 1.3799 2.6137 1.4675 2.5023 1.3858 1.4401 1.3929 8.8740 9.1646 11.9885 9.3602 11.3398 5.0698 5.1150 5.0602 5.1700 5.1237 5.3973 5.4757 5.6440 5.6737 5.6461 5.8564 5.8065 5.8230 5.9254 5.9950 6.1363 6.1406 6.1574 6.1749 6.1884 6.2022 6.2716 6.2058 6.2227 6.2545 6.2734 6.3326 6.3579 6.3890 6.4379 6.4782 6.4925 0.2504 0.3651 0.2566 0.1623 0.6946 0.1213 0.6287 0.8793 0.3800 0.3349 0.3406 0.5698 0.1952 2.6481 2.5947 1.2511 1.4065 0.7015 0.5328 2.3504 0.7799 2.1792 1.4328 1.8095 2.2248 4.6758 2.4078 2.4958 13.8056 0.4533 0.7245 2.8350 0.0999 0.1741 1.1371 0.5372 7.8213 1.5222 6.0546 11.2251 21.7287 2.3424 1.9203 0.1134 0.2171 6.8509 2.3662 68.8909 43.3397 7.6073 28.7605 20.3208 16.8582 12.4822 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