Gaussian 09 GINC-KIMIK2023 CBGUSER 000169196 EM64L-G09RevD.01 8-Sep-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 338.20639999999975 1 1 AuxInfo=1/0/N:25,26,23,24,14,15,11,12,10,16,21,19,13,9,17,18,22,20,8,7,4,6,5,1,3,2/E:(1,2)/CRV:6.3,13.3,16.3,17.3,20.4,21.1,22.1/rA:56OOOO1OO1N4CCCCCC3CC3CCC3CCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s2s8;s7;s9s10;s7;s8;s7;s12s13;s3s13;;s2s4s17;s17;s5s19;s17;s3s6s20;s19;s20;s21;s21;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s1;s16;s16;s17;s19;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30182.inp" -scrdir="/scratch/" chk=000169196.chk nprocshared=4 mem=7GB #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 000169196 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 16 16 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 5 5 6 7 7 7 7 8 8 9 9 10 10 10 11 11 12 12 12 13 13 14 14 14 15 16 16 17 17 17 17 19 19 19 20 20 21 21 21 23 23 23 24 24 24 25 25 25 26 26 26 8 38 9 18 16 22 18 20 56 22 8 10 12 14 9 13 11 27 11 28 29 30 31 15 32 33 15 16 34 35 36 37 39 40 18 19 21 41 20 23 42 22 24 25 26 43 44 45 46 47 48 49 50 51 52 53 54 55 1.4301 0.9723 1.4326 1.3656 1.4308 1.3631 1.2239 1.4268 0.9718 1.2255 1.6077 1.5308 1.5425 1.5147 1.551 1.5176 1.5199 1.0999 1.5085 1.0938 1.0961 1.0947 1.0966 1.485 1.0946 1.0942 1.3385 1.4947 1.0939 1.0936 1.0937 1.0812 1.0963 1.0961 1.5228 1.5573 1.5346 1.0986 1.563 1.5375 1.0964 1.5291 1.537 1.5238 1.5239 1.0971 1.0936 1.0938 1.0935 1.0961 1.0972 1.0938 1.0956 1.0958 1.0944 1.0953 1.0964 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 16 20 8 8 8 10 10 12 1 1 1 7 7 9 2 2 2 8 8 11 7 7 7 11 11 28 9 9 9 10 10 30 7 7 7 15 15 32 8 8 15 7 7 7 34 34 35 12 12 13 3 3 3 13 13 39 18 18 18 19 19 21 2 2 4 17 17 17 20 20 23 5 5 5 19 19 22 17 17 17 25 25 26 3 3 6 19 19 19 44 44 45 20 20 20 47 47 48 21 21 21 50 50 51 21 21 21 53 53 54 1 2 3 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 38 18 22 56 10 12 14 12 14 14 7 9 13 9 13 13 8 11 27 11 27 27 11 28 29 28 29 29 10 30 31 30 31 31 15 32 33 32 33 33 15 16 16 34 35 36 35 36 36 13 37 37 13 39 40 39 40 40 19 21 41 21 41 41 4 17 17 20 23 42 23 42 42 19 22 24 22 24 24 25 26 43 26 43 43 6 20 20 44 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 53 54 55 54 55 55 108.4057 117.6083 116.396 108.3111 106.7207 103.7762 112.6092 111.595 110.8998 110.9825 114.799 108.7652 108.5023 101.6297 104.2504 118.9968 116.2335 107.9335 108.9525 105.249 109.7317 108.4434 103.7009 109.901 107.833 114.6161 110.922 109.5399 102.4922 111.885 111.3537 112.266 111.9754 106.9606 107.0704 108.5662 109.2495 111.447 110.9927 109.4374 111.9352 124.0499 123.5283 107.961 108.616 108.7379 110.3884 110.4032 110.658 112.7036 122.7834 124.4447 109.8161 107.6728 111.1673 110.8901 109.4526 107.8176 114.8821 107.5976 107.5033 112.6747 107.5827 106.1366 125.7831 109.5716 124.5612 114.8751 112.9627 106.0935 112.9414 102.7066 106.0352 110.1358 109.4649 104.4387 112.956 111.5639 107.9091 110.2569 110.2498 110.6517 110.9425 106.5766 108.0829 125.4093 110.673 123.9115 111.7544 111.3548 112.0269 106.1089 107.6986 107.6001 110.9803 110.4971 112.936 106.2968 108.5527 107.2907 111.4646 110.5476 112.3455 107.4818 108.1396 106.6176 111.8686 110.3648 112.3556 107.2073 108.9923 105.7458 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 38 38 38 18 18 18 9 9 22 22 22 16 16 56 56 56 10 10 10 12 12 12 14 14 14 8 8 8 12 12 12 14 14 14 8 8 8 10 10 10 14 14 14 8 8 8 10 10 10 12 12 12 1 1 1 7 7 7 13 13 13 1 1 7 7 9 9 2 2 2 8 8 8 27 27 27 7 7 7 28 28 28 29 29 29 7 7 32 32 33 33 8 8 16 16 8 8 8 15 15 15 19 19 21 21 41 41 18 18 18 21 21 21 41 41 41 18 18 18 19 19 19 41 41 41 17 17 17 23 23 23 42 42 42 17 17 17 20 20 20 42 42 42 5 5 19 19 24 24 5 5 5 19 19 19 22 22 22 17 17 17 26 26 26 43 43 43 17 17 17 25 25 25 43 43 43 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 8 8 8 9 9 9 18 18 16 16 16 22 22 20 20 20 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 7 9 13 8 11 27 4 17 13 39 40 6 20 19 22 24 1 9 13 1 9 13 1 9 13 11 28 29 11 28 29 11 28 29 15 32 33 15 32 33 15 32 33 34 35 36 34 35 36 34 35 36 2 11 27 2 11 27 2 11 27 15 16 15 16 15 16 10 30 31 10 30 31 10 30 31 9 30 31 9 30 31 9 30 31 13 37 13 37 13 37 12 37 12 37 3 39 40 3 39 40 2 4 2 4 2 4 20 23 42 20 23 42 20 23 42 25 26 43 25 26 43 25 26 43 5 22 24 5 22 24 5 22 24 44 45 46 44 45 46 44 45 46 3 6 3 6 3 6 47 48 49 47 48 49 47 48 49 50 51 52 50 51 52 50 51 52 53 54 55 53 54 55 53 54 55 -67.8068 179.1448 48.3331 90.4092 -151.7074 -34.1446 -12.218 164.561 -156.9518 82.2107 -35.6779 -1.4647 177.6622 72.1838 -52.5791 -167.9063 -118.7411 -1.5546 122.7024 123.2682 -119.5453 4.7116 3.1697 120.3562 -115.3869 -25.0549 -148.0264 92.6252 87.6709 -35.3006 -154.649 -148.0386 88.9899 -30.3585 -4.9805 -125.4201 115.2967 -119.5402 120.0202 0.737 116.2158 -4.2238 -123.507 -178.9513 -59.239 61.2496 -59.4376 60.2747 -179.2366 65.2006 -175.0872 -54.5985 -91.5495 149.101 32.6042 146.9711 27.6216 -88.8751 33.305 -86.0445 157.4587 -125.6675 46.5602 -2.8932 169.3344 109.3511 -78.4213 -169.2071 70.3133 -49.3293 -44.4719 -164.9514 75.4059 72.9023 -47.5773 -167.2199 42.432 162.6476 -77.0122 162.2396 -77.5447 42.7955 -73.0778 47.1379 167.4781 3.575 -173.5409 122.1615 -54.9544 -115.5833 67.3008 -0.3234 176.7363 -172.5985 4.4611 76.1394 -164.9842 -46.1586 -112.5157 6.3607 125.1862 114.0364 -69.1366 -119.5998 57.2273 -5.6614 171.1656 -69.3338 62.2013 177.9536 166.9587 -61.5062 54.2461 50.32 -178.1449 -62.3927 58.5781 -178.5852 -59.0732 -173.7677 -50.931 68.581 -56.2713 66.5654 -173.9226 -46.9205 75.8142 -162.4176 -178.4658 -55.7311 66.0371 67.7732 -169.492 -47.7239 54.8665 173.3421 -66.1001 -172.6467 -54.1711 66.3868 -60.9205 57.5551 178.1129 27.9482 -152.9092 -95.1597 83.9829 141.036 -39.8214 -61.4475 56.2111 176.3923 57.4983 175.1568 -64.662 -177.8597 -60.2012 59.98 56.9838 176.4627 -64.5716 -65.4464 54.0325 172.9982 177.1226 -63.3985 55.5672 -48.8541 -168.1294 74.1185 73.5801 -45.6952 -163.4472 -169.9126 70.8122 -46.9399 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 336 336 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 56 56 56 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 118006 LenC2= 20737 LenP2D= 64207. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 1.14D-03 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 336 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00143 0.00194 0.00259 0.00284 0.00321 0.00368 0.00435 0.00466 0.00515 0.00621 0.00764 0.00865 0.00942 0.01087 0.01227 0.01521 0.01710 0.01901 0.02124 0.02406 0.02544 0.02784 0.03225 0.03655 0.03688 0.03941 0.04321 0.04582 0.04620 0.04699 0.04926 0.04980 0.05078 0.05149 0.05235 0.05256 0.05338 0.05395 0.05416 0.05456 0.05490 0.05514 0.05547 0.05689 0.05692 0.05699 0.05718 0.05769 0.05806 0.05854 0.05942 0.06117 0.06235 0.06486 0.06810 0.07064 0.07238 0.07312 0.07387 0.07704 0.07903 0.08095 0.08344 0.08578 0.09315 0.10191 0.10322 0.10962 0.11301 0.12810 0.13577 0.14866 0.15457 0.15695 0.15877 0.15967 0.15985 0.15996 0.16000 0.16000 0.16001 0.16001 0.16005 0.16010 0.16014 0.16020 0.16045 0.16063 0.16068 0.16188 0.16392 0.16689 0.17200 0.17898 0.18231 0.19386 0.20041 0.21164 0.21575 0.22482 0.23602 0.24302 0.24704 0.25204 0.25469 0.26132 0.26725 0.27117 0.27290 0.28383 0.28803 0.28998 0.29147 0.29263 0.29482 0.29834 0.30037 0.30314 0.30849 0.31395 0.32461 0.32530 0.32872 0.33709 0.33885 0.34003 0.34046 0.34079 0.34096 0.34110 0.34114 0.34130 0.34141 0.34164 0.34187 0.34221 0.34253 0.34291 0.34317 0.34355 0.34363 0.34380 0.34385 0.34389 0.34403 0.34411 0.34445 0.34575 0.34953 0.35729 0.36114 0.38922 0.40029 0.41218 0.42515 0.47050 0.49652 0.52712 0.52984 0.54111 0.90897 0.93175 RFO step: Lambda=-8.54761017D-08. 1 2 0.00052422 0.00000025 0.00000039 0.00000033 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 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 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 2.67655 1.87486 2.77203 2.71797 2.80841 2.68712 2.35831 2.78365 1.87565 2.34653 3.15281 2.89526 2.91080 2.86187 2.98398 2.87850 2.91041 2.09056 2.89334 2.08195 2.08482 2.08043 2.08642 2.85164 2.08496 2.08748 2.56380 2.84682 2.08209 2.07665 2.08172 2.06557 2.08575 2.09051 2.86705 2.96776 2.99516 2.08919 3.00263 2.92057 2.09206 2.90919 2.90642 2.92638 2.92271 2.09298 2.08574 2.08332 2.08237 2.08395 2.08301 2.07973 2.09074 2.08689 2.09029 2.09083 2.08772 2.08532 1.96990 2.02713 2.02224 1.90145 1.82765 1.82467 1.95251 1.98357 1.94795 1.92234 1.90275 1.86838 2.02494 1.79028 1.76234 2.08955 2.01307 1.85709 1.90973 1.87735 1.83393 1.97607 1.82597 1.91256 1.86485 2.00172 1.94826 1.90421 1.83250 1.94779 1.90751 1.94662 1.95614 1.87417 1.81530 1.91161 1.90374 1.98994 1.95219 1.88876 1.95811 2.13238 2.19260 1.89350 1.90610 1.91124 1.92152 1.91234 1.91891 1.98466 2.11891 2.17911 1.85804 1.89559 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-0.00002 -0.00001 -0.00009 -0.00005 0.00000 0.00003 0.00000 0.00003 0.00003 0.00005 0.00000 0.00006 0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00000 0.00004 0.00005 -0.00006 -0.00001 -0.00003 -0.00001 -0.00006 -0.00005 0.00001 0.00013 -0.00006 0.00006 0.00015 -0.00018 -0.00016 0.00010 0.00018 -0.00022 -0.00006 0.00001 0.00003 0.00007 -0.00012 0.00003 0.00010 -0.00002 0.00007 -0.00005 -0.00007 -0.00007 -0.00007 0.00011 -0.00007 0.00015 0.00001 -0.00005 0.00003 -0.00007 0.00012 -0.00004 0.00012 -0.00006 -0.00006 0.00003 -0.00003 0.00006 -0.00002 -0.00003 -0.00001 0.00011 -0.00005 -0.00006 0.00009 0.00001 0.00001 -0.00007 -0.00001 -0.00002 -0.00004 0.00001 -0.00004 -0.00002 0.00004 0.00007 -0.00003 -0.00010 0.00012 -0.00008 -0.00003 0.00002 0.00005 0.00004 0.00002 -0.00005 0.00004 0.00008 -0.00003 0.00002 -0.00005 -0.00002 -0.00016 -0.00005 0.00015 0.00005 0.00003 -0.00006 0.00018 -0.00013 -0.00005 -0.00002 -0.00005 0.00003 0.00006 0.00003 0.00015 -0.00011 -0.00014 0.00004 -0.00001 0.00008 0.00001 -0.00002 -0.00005 0.00002 0.00004 0.00001 -0.00003 0.00004 -0.00010 0.00003 -0.00003 0.00010 -0.00003 0.00018 -0.00018 -0.00110 -0.00113 -0.00120 0.00034 0.00033 0.00038 0.00041 0.00043 -0.00023 -0.00033 0.00060 0.00065 0.00064 -0.00014 -0.00018 -0.00020 -0.00007 -0.00011 -0.00013 -0.00019 -0.00022 -0.00024 -0.00018 -0.00010 -0.00012 -0.00023 -0.00015 -0.00017 -0.00009 -0.00001 -0.00003 0.00023 0.00033 0.00039 0.00030 0.00040 0.00046 0.00022 0.00032 0.00038 -0.00076 -0.00078 -0.00077 -0.00083 -0.00086 -0.00085 -0.00079 -0.00081 -0.00081 0.00023 0.00038 0.00027 0.00035 0.00050 0.00040 0.00062 0.00078 0.00067 0.00007 0.00003 -0.00004 -0.00007 -0.00033 -0.00036 -0.00077 -0.00082 -0.00092 -0.00067 -0.00073 -0.00082 -0.00059 -0.00065 -0.00074 0.00054 0.00048 0.00070 0.00048 0.00042 0.00065 0.00046 0.00040 0.00062 -0.00025 -0.00029 -0.00034 -0.00038 -0.00036 -0.00039 0.00022 0.00026 0.00026 0.00030 0.00005 0.00007 -0.00002 0.00001 0.00003 -0.00006 0.00076 0.00073 0.00070 0.00068 0.00077 0.00074 -0.00018 -0.00021 -0.00020 -0.00014 -0.00018 -0.00016 -0.00024 -0.00027 -0.00026 -0.00026 -0.00020 -0.00028 -0.00032 -0.00026 -0.00034 -0.00025 -0.00018 -0.00027 -0.00004 -0.00004 -0.00012 0.00003 0.00003 -0.00005 -0.00003 -0.00003 -0.00011 0.00045 0.00045 0.00044 0.00036 0.00036 0.00035 0.00044 0.00044 0.00043 -0.00008 -0.00019 -0.00003 -0.00013 0.00001 -0.00010 -0.00109 -0.00102 -0.00108 -0.00110 -0.00102 -0.00108 -0.00116 -0.00108 -0.00115 -0.00037 -0.00036 -0.00039 -0.00026 -0.00024 -0.00027 -0.00041 -0.00040 -0.00043 0.00007 0.00002 -0.00006 0.00004 -0.00001 -0.00010 0.00021 0.00016 0.00007 2.67636 1.87490 2.77217 2.71782 2.80843 2.68707 2.35841 2.78373 1.87568 2.34661 3.15351 2.89513 2.91082 2.86183 2.98385 2.87840 2.91045 2.09056 2.89337 2.08197 2.08482 2.08040 2.08642 2.85160 2.08497 2.08747 2.56381 2.84692 2.08210 2.07665 2.08173 2.06558 2.08575 2.09049 2.86703 2.96768 2.99512 2.08919 3.00266 2.92057 2.09208 2.90922 2.90648 2.92638 2.92276 2.09298 2.08574 2.08330 2.08237 2.08394 2.08299 2.07974 2.09073 2.08688 2.09030 2.09083 2.08769 2.08533 1.96993 2.02718 2.02218 1.90144 1.82762 1.82466 1.95245 1.98352 1.94796 1.92247 1.90269 1.86844 2.02509 1.79010 1.76218 2.08966 2.01325 1.85687 1.90967 1.87736 1.83396 1.97614 1.82584 1.91259 1.86495 2.00170 1.94833 1.90416 1.83243 1.94772 1.90744 1.94673 1.95607 1.87432 1.81531 1.91156 1.90378 1.98987 1.95230 1.88872 1.95823 2.13233 2.19254 1.89353 1.90607 1.91130 1.92150 1.91231 1.91890 1.98477 2.11886 2.17905 1.85813 1.89560 1.88889 1.94629 1.97285 1.89955 1.99698 1.87012 1.88243 1.96122 1.88358 1.86372 2.09582 1.93746 2.24772 1.97762 1.99307 1.81837 1.98198 1.77776 1.89127 1.91231 1.93659 1.84244 1.91175 1.94689 1.91326 1.94385 1.93953 1.87729 1.91637 1.88434 1.90075 2.13272 1.90792 2.24132 1.92796 1.93733 1.96197 1.86680 1.87811 1.88805 1.90559 1.91294 1.95105 1.88570 1.91260 1.89482 1.93981 1.91699 1.96291 1.88244 1.88920 1.86942 1.94183 1.91357 1.96792 1.87963 1.88836 1.86906 -1.65539 2.70326 0.31845 1.46220 -2.74103 -0.60039 -0.21981 2.85685 -2.89350 1.29181 -0.76776 -0.10924 2.98323 1.48501 -0.62815 -2.69957 -1.70613 0.27033 2.43635 2.48661 -1.82012 0.34590 0.40649 2.38294 -1.73423 -0.59785 -2.75210 1.47023 1.38278 -0.77148 -2.83233 -2.71342 1.41550 -0.64535 -0.35506 -2.48853 1.73050 -2.33746 1.81225 -0.25190 1.74521 -0.38826 -2.45242 -3.04078 -0.94622 1.15591 -0.99944 1.09512 -3.08594 1.22100 -2.96762 -0.86549 -2.05914 2.15545 0.04522 2.22251 0.15390 -1.95632 0.29232 -1.77628 2.39668 -2.26455 0.89090 -0.21128 2.94417 1.73404 -1.39369 -2.69580 1.47586 -0.59457 -0.52913 -2.64066 1.57210 1.48921 -0.62233 -2.69275 0.70814 2.82033 -1.36058 2.80380 -1.36720 0.73508 -1.30240 0.80979 2.91206 0.24933 -2.92502 2.33019 -0.84416 -1.80292 1.30591 -0.01093 -3.11845 3.11623 0.00871 1.64378 -2.57458 -0.42772 -1.48202 0.58280 2.72966 2.29675 -0.91693 -1.79995 1.26955 0.20087 -3.01281 -1.18926 1.11671 -3.10664 2.95621 -1.02101 1.03882 0.90598 -3.07123 -1.01140 0.97705 3.11971 -1.08447 -3.09828 -0.95561 1.12339 -1.03628 1.10638 -3.09780 -0.79749 1.33062 -2.83116 -3.10886 -0.98075 1.14065 1.14491 -3.01017 -0.88876 1.05116 3.11891 -1.04689 -2.92816 -0.86041 1.25698 -0.96656 1.10119 -3.06461 0.48782 -2.70683 -1.62567 1.46287 2.51599 -0.67866 -1.11271 0.94966 3.05137 0.96305 3.02541 -1.15606 3.08358 -1.13724 0.96447 1.02746 3.10918 -1.09385 -1.12844 0.95328 3.03343 3.08473 -1.11673 0.96342 -0.96195 -3.03925 1.16332 1.19648 -0.88082 -2.96143 -3.02684 1.17904 -0.90157 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000011 0.002830 0.000524 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.854721e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 1 2 2 3 3 4 5 5 6 7 7 7 7 8 8 9 9 10 10 10 11 11 12 12 12 13 13 14 14 14 15 16 16 17 17 17 17 19 19 19 20 20 21 21 21 23 23 23 24 24 24 25 25 25 26 26 26 8 38 9 18 16 22 18 20 56 22 8 10 12 14 9 13 11 27 11 28 29 30 31 15 32 33 15 16 34 35 36 37 39 40 18 19 21 41 20 23 42 22 24 25 26 43 44 45 46 47 48 49 50 51 52 53 54 55 1.4164 0.9921 1.4669 1.4383 1.4861 1.422 1.248 1.473 0.9926 1.2417 1.6684 1.5321 1.5403 1.5144 1.5791 1.5232 1.5401 1.1063 1.5311 1.1017 1.1032 1.1009 1.1041 1.509 1.1033 1.1046 1.3567 1.5065 1.1018 1.0989 1.1016 1.0931 1.1037 1.1062 1.5172 1.5705 1.585 1.1056 1.5889 1.5455 1.1071 1.5395 1.538 1.5486 1.5466 1.1076 1.1037 1.1024 1.1019 1.1028 1.1023 1.1005 1.1064 1.1043 1.1061 1.1064 1.1048 1.1035 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 9 16 20 8 8 8 10 10 12 1 1 1 7 7 9 2 2 2 8 8 11 7 7 7 11 11 28 9 9 9 10 10 30 7 7 7 15 15 32 8 8 15 7 7 7 34 34 35 12 12 13 3 3 3 13 13 39 18 18 18 19 19 21 2 2 4 17 17 17 20 20 23 5 5 5 19 19 22 17 17 17 25 25 26 3 3 6 19 19 19 44 44 45 20 20 20 47 47 48 21 21 21 50 50 51 21 21 21 53 53 54 1 2 3 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 38 18 22 56 10 12 14 12 14 14 7 9 13 9 13 13 8 11 27 11 27 27 11 28 29 28 29 29 10 30 31 30 31 31 15 32 33 32 33 33 15 16 16 34 35 36 35 36 36 13 37 37 13 39 40 39 40 40 19 21 41 21 41 41 4 17 17 20 23 42 23 42 42 19 22 24 22 24 24 25 26 43 26 43 43 6 20 20 44 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 53 54 55 54 55 55 112.8668 116.1461 115.8657 108.9449 104.7166 104.5457 111.8706 113.6502 111.6094 110.1417 109.0194 107.05 116.0204 102.5756 100.9745 119.7226 115.3404 106.4032 109.4195 107.564 105.0767 113.2203 104.6203 109.5815 106.8481 114.6901 111.6273 109.1033 104.9945 111.6 109.2922 111.533 112.0787 107.382 104.0087 109.5274 109.0764 114.0153 111.852 108.2181 112.1915 122.1766 125.6266 108.4894 109.2113 109.5059 110.095 109.5692 109.9455 113.7124 121.4046 124.8538 106.4581 108.6094 108.2248 111.5179 113.0365 108.8374 114.4208 107.1491 107.8578 112.3712 107.9192 106.7795 120.0833 111.0138 128.7777 113.3137 114.1962 104.1839 113.5564 101.8559 108.3608 109.57 110.9561 105.5593 109.5368 111.5477 109.6249 111.3759 111.1361 107.5636 109.7915 107.9617 108.9031 122.199 109.3052 128.4256 110.4669 111.0019 112.4151 106.9576 107.6043 108.1756 109.1736 109.6094 111.7952 108.0404 109.585 108.5602 111.1424 109.8365 112.4692 107.8546 108.2409 107.1091 111.2604 109.6375 112.7587 107.6931 108.1969 107.0839 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 38 38 38 18 18 18 9 9 22 22 22 16 16 56 56 56 10 10 10 12 12 12 14 14 14 8 8 8 12 12 12 14 14 14 8 8 8 10 10 10 14 14 14 8 8 8 10 10 10 12 12 12 1 1 1 7 7 7 13 13 13 1 1 7 7 9 9 2 2 2 8 8 8 27 27 27 7 7 7 28 28 28 29 29 29 7 7 32 32 33 33 8 8 16 16 8 8 8 15 15 15 19 19 21 21 41 41 18 18 18 21 21 21 41 41 41 18 18 18 19 19 19 41 41 41 17 17 17 23 23 23 42 42 42 17 17 17 20 20 20 42 42 42 5 5 19 19 24 24 5 5 5 19 19 19 22 22 22 17 17 17 26 26 26 43 43 43 17 17 17 25 25 25 43 43 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 8 8 8 9 9 9 18 18 16 16 16 22 22 20 20 20 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 7 9 13 8 11 27 4 17 13 39 40 6 20 19 22 24 1 9 13 1 9 13 1 9 13 11 28 29 11 28 29 11 28 29 15 32 33 15 32 33 15 32 33 34 35 36 34 35 36 34 35 36 2 11 27 2 11 27 2 11 27 15 16 15 16 15 16 10 30 31 10 30 31 10 30 31 9 30 31 9 30 31 9 30 31 13 37 13 37 13 37 12 37 12 37 3 39 40 3 39 40 2 4 2 4 2 4 20 23 42 20 23 42 20 23 42 25 26 43 25 26 43 25 26 43 5 22 24 5 22 24 5 22 24 44 45 46 44 45 46 44 45 46 3 6 3 6 3 6 47 48 49 47 48 49 47 48 49 50 51 52 50 51 52 50 51 52 53 54 55 53 54 55 53 54 -94.845 154.8753 18.2561 83.8405 -156.9851 -34.331 -12.6135 163.667 -165.807 73.9919 -44.0137 -6.2461 170.9455 85.0504 -36.0274 -154.7108 -97.7457 15.499 139.6039 142.4762 -104.2792 19.8257 23.3006 136.5452 -99.3499 -34.244 -157.6782 84.2444 79.2407 -44.1935 -162.2709 -155.4627 81.1031 -36.9743 -20.3565 -142.6013 99.1281 -133.9437 103.8115 -14.4591 99.9803 -22.2644 -140.5351 -174.1805 -54.1696 66.273 -57.216 62.7948 -176.7626 70.0035 -169.9856 -49.543 -117.9928 123.4763 2.5754 127.3201 8.7892 -112.1118 16.7128 -101.8181 137.2809 -129.753 51.0429 -12.103 168.6929 99.3719 -79.8322 -154.4137 84.6074 -34.0134 -30.2784 -151.2573 90.1219 85.359 -35.6198 -154.2407 40.5428 161.5657 -77.9954 160.6181 -78.359 42.08 -74.6486 46.3743 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 338.20639999999975 AuxInfo=1/0/N:25,26,23,24,14,15,11,12,10,16,21,19,13,9,17,18,22,20,8,7,4,6,5,1,3,2/E:(1,2)/CRV:6.3,13.3,16.3,17.3,20.4,21.1,22.1/rA:56OOOO1OO1N4CCCCCC3CC3CCC3CCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s2s8;s7;s9s10;s7;s8;s7;s12s13;s3s13;;s2s4s17;s17;s5s19;s17;s3s6s20;s19;s20;s21;s21;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s1;s16;s16;s17;s19;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3477326 0.1635159 0.1319256 -18.83918 -14.28653 -10.17874 -10.13038 -10.12171 -10.12132 -10.11622 -10.11505 -10.10954 -10.09012 -10.08077 -10.07756 -10.05940 -10.05445 -10.00303 -9.99544 -9.98722 -9.96311 -9.95532 -9.95440 -9.95132 -1.15562 -1.14424 -1.14133 -1.08964 -1.06424 -1.05645 -1.03516 -0.93494 -0.91838 -0.85750 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5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 1 -17.0412 2.3647 1.9364 17.3131 -60.7907 -135.5665 -156.1017 4.6800 -2.5247 3.2881 56.6956 -18.0802 -38.6154 4.6800 -2.5247 3.2881 -307.8760 0.4449 0.7948 -49.1447 18.4147 -12.4827 -64.1899 -3.4024 18.6335 -4.0447 -5580.2568 -2890.2575 -1036.4220 -94.3978 -18.6060 46.1105 -81.1989 -26.2566 35.3530 -1502.2408 -1290.6106 -692.6010 -11.4588 -5.2198 33.3525 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 338.20639999999975 AuxInfo=1/0/N:25,26,23,24,14,15,11,12,10,16,21,19,13,9,17,18,22,20,8,7,4,6,5,1,3,2/E:(1,2)/CRV:6.3,13.3,16.3,17.3,20.4,21.1,22.1/rA:56OOOO1OO1N4CCCCCC3CC3CCC3CCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s2s8;s7;s9s10;s7;s8;s7;s12s13;s3s13;;s2s4s17;s17;s5s19;s17;s3s6s20;s19;s20;s21;s21;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s1;s16;s16;s17;s19;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3432186 0.1600238 0.1297080 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= 312 312 313 313 313 MxSgAt= 56 MxSgA2= 56. 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 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 118006 LenC2= 20681 LenP2D= 63896. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 1.11D-03 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 313 313 313 313 313 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1245.62954702256 -1244.99328060648 0.636266416080 -1245.87037611406 -0.877095507578 -1246.13083854973 -0.260462435671 -1246.20722007630 -0.076381526571 -1246.25763365520 -0.050413578901 -1246.25949625730 -0.001862602094 -1246.25976754852 -0.000271291220 -1246.25982268482 -0.000055136306 -1246.25982942156 -0.000006736734 -1246.25981264938 0.000016772177 -1246.25981908681 -0.000006437431 -1246.25981754995 0.000001536863 -1246.25981948716 -0.000001937211 -1246.25981953528 -0.000000048117 -1246.25981953694 -0.000000001669 -1246.25981953741 -0.000000000464 -1246.25981953755 -0.000000000139 -1246.25981953751 0.000000000038 -1246.25981954 19 1.241888139363e+03 -8.457456553802e+03 3.183936212765e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329702 IEndB= 329702 NGot= 939524096 MDV= 939313755 LenX= 939313755 LenY= 939210914 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -6.70451545e+00 9.30348295e-01 7.61836964e-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 8 8 8 8 8 8 7 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 -0.004200181 0.025833269 0.006720007 -0.020521329 -0.002329667 0.022145949 -0.007420681 0.012566935 0.014257699 -0.016838760 0.003991637 -0.032222647 0.007017003 -0.000459236 0.025520768 -0.008293517 -0.019585199 -0.027620986 -0.008042133 -0.010085251 0.001308314 0.024942145 -0.004105942 -0.012670972 -0.005343044 0.006980912 0.002596368 -0.002955640 0.003268321 0.000673656 0.003266608 0.002153207 0.009072765 -0.011815536 0.000055697 0.005559055 0.004640985 -0.000199170 0.005151177 0.004672593 -0.000194518 0.003672595 -0.003692207 -0.000550625 -0.000926875 -0.017673210 -0.003926578 -0.006677875 -0.004364160 -0.011770022 0.002725424 0.051180237 -0.004340322 0.010397292 0.003342005 -0.001565881 -0.013827877 0.010552831 -0.008997122 -0.005148409 0.005655414 0.006612560 -0.003918602 0.034667249 0.011034642 0.006046929 -0.001582506 -0.002569092 -0.001581870 0.004204511 -0.003910449 -0.002055107 -0.001643514 0.007592952 0.003027991 0.007828826 0.006401302 0.000437307 -0.000403703 -0.001735672 -0.010724960 -0.004340639 0.000435546 0.001380273 -0.002355379 0.002713094 -0.003167490 0.001057058 0.003835686 0.000193617 0.001637467 -0.004131380 0.003540594 -0.007649368 -0.000118999 0.000821791 -0.004248580 0.003781509 0.004784290 -0.004819969 0.000667768 0.000563645 0.000595080 0.001212126 -0.004172073 -0.003188199 -0.003159259 -0.003879767 -0.002936881 -0.006066471 0.005038902 -0.005249593 -0.017710710 -0.012687251 -0.004555563 -0.005064606 0.000401567 0.006237723 -0.001172304 -0.007600399 -0.000558616 -0.000251523 0.005765987 0.002416619 0.002469900 0.006952373 -0.000594080 -0.003605954 -0.006952998 0.001098930 0.006456301 -0.001109460 0.003269134 -0.005286821 0.000260954 -0.004265556 -0.000416534 -0.004736984 0.001969122 0.005449831 0.002386854 -0.003849855 -0.002345009 0.001987589 -0.000264255 0.000154852 -0.004916002 -0.001018936 0.000093316 0.007769800 0.002385608 0.004823944 -0.001034539 -0.007332057 -0.000053559 -0.004109465 0.000300518 -0.002169225 0.006715729 0.001256734 0.006008254 -0.000158120 0.004064146 -0.004919473 -0.001310720 -0.016240900 0.008203010 0.005334186 0.051180237 0.009217586 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1246.29046990240 -1246.29048955871 -0.000019656316 -1246.29048913536 0.000000423351 -1246.29048971913 -0.000000583769 -1246.29048975967 -0.000000040543 -1246.29048977324 -0.000000013562 -1246.29048977405 -0.000000000814 -1246.29048977411 -0.000000000062 -1246.29048977411 0.000000000004 -1246.29048977 9 1.240329111416e+03 -8.404155769437e+03 3.158542509790e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329702 IEndB= 329702 NGot= 939524096 MDV= 939313755 LenX= 939313755 LenY= 939210914 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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15.955257 15.954856 15.956644 15.957790 15.956997 15.956026 15.957699 15.953375 15.954273 15.959533 15.955307 15.956129 15.957802 15.959533 15.956352 15.954969 15.956517 15.955804 2.344776 2.466543 2.501066 1.924772 2.775846 2.792318 2.506278 1.580174 1.557338 1.440730 1.588980 1.670939 1.521799 1.569782 1.648875 1.500549 1.545355 1.475737 1.380838 1.474005 1.606568 1.568677 1.498212 1.459532 1.552757 1.255625 1.343184 1.564506 1.442465 1.302877 1.494011 1.333008 1.258127 1.447443 1.425135 1.485279 1.298558 1.359567 1.664438 1.744287 1.401974 1.732522 1.458096 1.610368 1.415698 1.567990 1.359260 1.288920 1.233035 1.710543 1.676156 1.575421 1.548939 1.740582 1.504868 1.796451 1.524127 1.281467 1.860507 1.273616 1.337919 1.491777 1.646959 1.279511 1.504178 1.822044 2.008130 2.009280 1.766936 1.394602 2.411705 2.318385 2.323852 1.611468 2.291059 2.313940 2.340863 1.727671 1.733075 1.556092 1.711261 1.508152 1.913914 1.352250 1.794598 1.374871 1.335978 1.672566 1.401361 1.816403 1.494268 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2.925849 2.657666 2.728525 2.907767 2.839703 2.830703 2.876271 2.900635 3.006687 2.962285 2.988308 2.732781 2.965013 2.931262 2.896207 2.980224 2.813452 2.864881 2.864434 2.872976 2.898969 2.861618 2.779992 2.779839 2.959268 2.792830 2.761590 2.758005 2.828123 2.718217 2.776456 2.709871 2.866404 2.965342 2.835497 2.779872 2.766922 2.814200 2.826041 2.787532 2.944566 2.730653 2.717921 2.972841 2.775748 2.827307 2.744122 2.868490 2.949422 2.834751 2.912986 2.865774 3.076281 3.105286 3.001901 2.951594 3.151746 3.433853 4.419189 3.443890 4.957165 5.175305 5.173839 5.385016 5.218026 5.431472 57.407090 57.410692 57.396651 57.401409 57.406056 57.407016 57.407147 57.388251 57.405637 57.401884 57.407551 57.377650 57.392858 57.395151 57.396471 57.385578 57.388793 57.387811 57.400933 80.070569 105.848326 105.844582 105.844061 105.841293 105.839687 105.838375 1.240329111416D+03 PT20190.700S Fri Sep 8 05:35:40 2017 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 1.13236 0.85929 0.95250 0.93080 1.24631 1.19597 1.00457 0.41378 0.34284 0.24755 1.13233 0.85923 0.94596 0.90772 0.97962 1.27003 1.20618 0.14476 0.44363 0.33924 1.13230 0.85930 0.94509 0.88804 0.98475 1.25241 1.22436 0.12887 0.44463 0.40019 1.13249 0.85911 0.97617 0.85105 1.31213 1.01032 1.07178 0.40663 0.35627 0.18615 1.13229 0.85945 0.94210 0.91901 1.14424 1.27585 1.04854 0.32641 0.45439 0.32170 1.13250 0.85913 0.97685 0.85359 1.30252 1.03312 1.05454 0.42537 0.29985 0.24869 1.15951 0.83065 0.82744 0.81366 0.99319 0.99115 0.99087 0.19547 0.18508 0.16749 1.17459 0.81355 0.74479 0.62170 0.74763 0.94621 0.76844 0.07514 0.09471 0.00664 1.17431 0.81396 0.73762 0.57652 0.75344 0.89965 0.94096 -0.05022 0.08778 0.10040 1.17434 0.81409 0.73931 0.64196 0.94908 0.76954 0.91388 0.13347 0.06379 0.23731 1.17417 0.81415 0.72218 0.64665 0.84286 0.96271 0.90836 0.03850 0.31780 0.08181 1.17431 0.81408 0.74013 0.64379 0.95334 0.80606 0.89156 0.14066 0.06772 0.16569 1.17436 0.81387 0.75861 0.32144 0.91180 0.85814 0.83377 -0.11604 -0.18011 0.11202 1.17428 0.81420 0.74099 0.71445 0.86805 0.98648 0.82719 0.15486 0.22091 0.11519 1.17437 0.81399 0.75332 0.58568 0.88336 0.91937 0.81975 0.08952 0.19235 0.17144 1.17425 0.81411 0.73884 0.69457 0.75828 0.93168 0.96259 0.04071 0.13499 0.16696 1.17426 0.81388 0.72067 0.63649 0.84609 0.88717 0.91991 0.03431 0.04782 0.13935 1.17457 0.81364 0.80574 0.29065 0.89128 0.71987 0.85494 0.07686 0.17629 0.04949 1.17431 0.81391 0.72042 0.62843 0.89412 0.83007 0.89870 0.11180 0.00751 0.02304 1.17441 0.81375 0.74066 0.52879 0.88584 0.91071 0.73909 0.05279 0.04609 -0.00620 1.17427 0.81409 0.72463 0.54920 0.86639 0.84073 0.93021 0.01164 0.03708 0.14261 1.17456 0.81370 0.80727 0.25209 0.85291 0.78816 0.83155 0.03880 0.12228 0.10186 1.17416 0.81427 0.71946 0.72358 0.93751 0.93921 0.86425 0.23629 0.21990 0.13204 1.17418 0.81422 0.72495 0.71412 0.88614 0.89863 0.95081 0.18446 0.18729 0.21852 1.17421 0.81423 0.72486 0.70201 0.90671 0.90295 0.91925 0.20769 0.18275 0.21257 1.17420 0.81427 0.72481 0.70392 0.88087 0.93426 0.91675 0.14520 0.24171 0.21089 0.50956 0.19442 0.51392 0.18755 0.51406 0.19889 0.50867 0.18961 0.51207 0.21805 0.51242 0.20344 0.51095 0.20347 0.50864 0.21026 0.50717 0.18981 0.51218 0.23222 0.50978 0.18430 0.49438 0.14294 0.51290 0.23037 0.50711 0.24626 0.51637 0.23540 0.51820 0.21857 0.51915 0.21718 0.51525 0.25096 0.51420 0.24996 0.51414 0.23372 0.51067 0.24599 0.51010 0.24604 0.51079 0.24796 0.51455 0.27168 0.51295 0.24553 0.51997 0.26327 0.51411 0.25904 0.51288 0.25443 0.51674 0.24880 0.49408 0.15122 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 O O O O O O N 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 -0.325966 -0.228696 -0.259933 -0.162109 -0.423980 -0.186170 -0.154515 0.006605 -0.034438 -0.436774 -0.509198 -0.397325 0.512151 -0.616596 -0.403153 -0.416980 -0.219961 0.146667 -0.102321 0.114075 -0.090841 0.216823 -0.760666 -0.753319 -0.747217 -0.746878 0.296020 0.298528 0.287048 0.301721 0.269881 0.284136 0.285571 0.281101 0.303014 0.255594 0.305921 0.362689 0.256728 0.246627 0.248233 0.263236 0.263669 0.233786 0.235839 0.252140 0.243347 0.243861 0.241258 0.213775 0.241524 0.216758 0.226847 0.232692 0.234465 0.354703 1.00000 -18.84643 -14.27067 -10.17619 -10.13794 -10.13045 -10.11673 -10.11003 -10.10686 -10.09636 -10.09260 -10.08281 -10.07924 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0.03592 0.03822 0.04254 0.04520 0.04835 0.05066 0.05747 0.06199 0.06617 0.06867 0.07603 0.07819 0.08183 0.08647 0.09000 0.09372 0.09758 0.09854 0.10317 0.11008 0.11230 0.11641 0.12504 0.12691 0.13387 0.13615 0.14354 0.15098 0.15123 0.15746 0.15880 0.16120 0.16399 0.17000 0.17298 0.18060 0.18226 0.18688 0.19208 0.19428 0.20104 0.21265 0.22204 0.22420 0.22685 0.23662 0.24579 0.24683 0.25145 0.25866 0.26269 0.26559 0.27411 0.28152 0.28996 0.29459 0.30031 0.30769 0.31057 0.31581 0.32381 0.32946 0.33584 0.34759 0.35190 0.36216 0.36897 0.37485 0.37938 0.38494 0.39349 0.40047 0.40391 0.41496 0.42239 0.42638 0.43298 0.44038 0.44998 0.46002 0.46641 0.49128 0.49580 0.50454 0.51513 0.52752 0.53937 0.55822 0.58518 0.58957 0.60930 0.62094 0.63070 0.65424 0.66481 0.67138 0.68084 0.68563 0.68839 0.70423 0.72555 0.73279 0.74036 0.75393 0.76040 0.77123 0.78046 0.79028 0.79365 0.81328 0.82141 0.82858 0.83678 0.85272 0.86356 0.87688 0.88104 0.89259 0.90264 0.90817 0.92249 0.93496 0.95066 0.95493 0.95769 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0.26963 0.50876 0.26191 0.51278 0.25692 0.48038 0.15842 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 O O O O O O N 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 -0.363169 -0.265424 -0.313162 -0.207574 -0.443833 -0.183867 -0.147030 0.044820 -0.062330 -0.405241 -0.506571 -0.393740 0.437428 -0.621937 -0.332096 -0.404852 -0.239850 0.205988 -0.087355 0.132011 -0.075331 0.213002 -0.761283 -0.724418 -0.721207 -0.717612 0.307993 0.287385 0.279929 0.289066 0.263788 0.277403 0.285681 0.272915 0.300102 0.267478 0.295798 0.383742 0.258405 0.252708 0.273140 0.251327 0.245694 0.228773 0.233724 0.262127 0.237743 0.245774 0.236151 0.216363 0.235023 0.214091 0.221474 0.229329 0.230303 0.361206 1.00000 -5.92874634e+00 9.29408425e-01 6.86068718e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -15.0694 2.3623 1.7438 15.3528 -64.3798 -135.6799 -154.1664 4.4359 -3.5528 3.1826 53.6956 -17.6046 -36.0910 4.4359 -3.5528 3.1826 -276.6126 10.8143 8.0186 -38.8319 19.2718 7.1557 -64.4880 -4.5758 19.2906 -8.3751 -5714.8162 -2913.4668 -1048.6551 28.1845 -87.9271 159.6220 -125.6727 -53.7733 -28.1055 -1539.4325 -1328.5327 -712.5750 -7.8918 -12.1145 100.9733 0 -1246.2904898 4.561E-9 2.616E-5 39.9213626,-13.0885546,-26.832808,3.2979654,-2.6414515,2.3661702 C01 [X(C19H30N1O6)] -5.9801891 0.8683301 0.7388568 @ 0.000002215 0.000004191 0.000056641 0.000119458 0.000031588 -0.000018641 0.000029463 -0.000001709 0.000010120 -0.000011079 -0.000004761 -0.000063147 0.000005549 0.000027403 0.000026660 0.000005341 -0.000013921 -0.000029416 -0.000092568 0.000003431 0.000046548 0.000123089 -0.000033120 -0.000113566 -0.000081355 -0.000005935 -0.000034729 0.000000071 0.000005410 -0.000005544 0.000006038 0.000013898 0.000018956 0.000055808 0.000011091 0.000026650 -0.000053515 0.000011283 0.000042178 0.000009146 0.000005772 0.000010755 -0.000019033 0.000009808 -0.000026058 -0.000014858 -0.000000819 -0.000043964 -0.000011866 0.000005211 0.000014506 -0.000045774 -0.000015430 0.000109371 0.000010907 0.000019439 -0.000009547 -0.000017869 -0.000037263 -0.000032935 0.000009798 0.000024747 -0.000013291 -0.000005948 0.000033529 0.000051103 0.000001626 -0.000002679 -0.000012591 0.000014955 -0.000009643 0.000015242 -0.000018167 -0.000007247 0.000002177 0.000019639 0.000003469 -0.000001132 0.000004481 -0.000008061 -0.000000508 -0.000004450 0.000001672 0.000001371 -0.000002871 -0.000007077 0.000002761 0.000009558 -0.000011739 -0.000003183 -0.000005595 -0.000017983 -0.000006654 -0.000002732 -0.000005089 -0.000002503 -0.000015294 -0.000006897 0.000001669 -0.000001335 -0.000004758 0.000003441 -0.000000811 0.000002735 0.000007726 -0.000001937 -0.000002152 -0.000001316 0.000011223 0.000011701 0.000019168 -0.000002710 -0.000006661 -0.000000833 0.000006820 0.000003540 0.000003413 -0.000003673 -0.000004434 0.000012418 0.000000904 -0.000005762 -0.000008933 0.000002932 0.000005637 -0.000003169 -0.000003998 -0.000009006 -0.000003716 -0.000000036 -0.000001840 0.000004920 -0.000007769 0.000001892 -0.000002169 -0.000002572 -0.000001654 0.000003271 0.000003507 -0.000003669 -0.000010430 -0.000001227 0.000012462 0.000000147 -0.000001314 0.000005697 -0.000007282 0.000004137 -0.000000048 -0.000009759 -0.000003583 -0.000005210 -0.000003936 0.000001820 -0.000003449 -0.000004781 -0.000000365 0.000001512 -0.000008742 -0.000006685 -0.000008028 -0.000003308 -0.000008322 -0.000004208 -0.000003571 -0.000009179 -0.000006865 -0.000001859 338.20639999999975 AuxInfo=1/0/N:25,26,23,24,14,15,11,12,10,16,21,19,13,9,17,18,22,20,8,7,4,6,5,1,3,2/E:(1,2)/CRV:6.3,13.3,16.3,17.3,20.4,21.1,22.1/rA:56OOOO1OO1N4CCCCCC3CC3CCC3CCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s2s8;s7;s9s10;s7;s8;s7;s12s13;s3s13;;s2s4s17;s17;s5s19;s17;s3s6s20;s19;s20;s21;s21;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s1;s16;s16;s17;s19;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000169196 EM64L-G09RevD.01 8-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C19H30NO6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 338.20639999999975 1 1 AuxInfo=1/0/N:25,26,23,24,14,15,11,12,10,16,21,19,13,9,17,18,22,20,8,7,4,6,5,1,3,2/E:(1,2)/CRV:6.3,13.3,16.3,17.3,20.4,21.1,22.1/rA:56OOOO1OO1N4CCCCCC3CC3CCC3CCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s2s8;s7;s9s10;s7;s8;s7;s12s13;s3s13;;s2s4s17;s17;s5s19;s17;s3s6s20;s19;s20;s21;s21;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s1;s16;s16;s17;s19;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31351.inp" -scrdir="/scratch/" chk=000169196-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000169196 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 16 16 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000402 0.000093 0.081183 0.023117 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.677252e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2758.9936651598 320 744 320 99 99 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 56 56 56 1.00e+00 60 F C19H30NO6(1+) 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 0 338.20639999999975 AuxInfo=1/0/N:25,26,23,24,14,15,11,12,10,16,21,19,13,9,17,18,22,20,8,7,4,6,5,1,3,2/E:(1,2)/CRV:6.3,13.3,16.3,17.3,20.4,21.1,22.1/rA:56OOOO1OO1N4CCCCCC3CC3CCC3CCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s2s8;s7;s9s10;s7;s8;s7;s12s13;s3s13;;s2s4s17;s17;s5s19;s17;s3s6s20;s19;s20;s21;s21;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s1;s16;s16;s17;s19;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3432186 0.1600238 0.1297080 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= 23436 NPrTT= 118006 LenC2= 20681 LenP2D= 63896. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 1.11D-03 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 313 313 313 313 313 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1245.69710424681 -1245.11587472853 0.581229518283 -1245.93058752159 -0.814712793062 -1246.10110105885 -0.170513537259 -1246.22350233867 -0.122401279820 -1246.28532929728 -0.061826958611 -1246.28984041299 -0.004511115713 -1246.29028065828 -0.000440245289 -1246.29031673661 -0.000036078332 -1246.29032033035 -0.000003593736 -1246.29038145511 -0.000061124757 -1246.29038710248 -0.000005647369 -1246.29038387736 0.000003225112 -1246.29038778590 -0.000003908534 -1246.29038792363 -0.000000137737 -1246.29038792667 -0.000000003038 -1246.29038792718 -0.000000000512 -1246.29038792740 -0.000000000213 -1246.29038792745 -0.000000000052 -1246.29038793 19 1.240329576903e+03 -8.404156045242e+03 3.158542415251e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 330238 IEndB= 330238 NGot= 939524096 MDV= 939313219 LenX= 939313219 LenY= 939210378 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 56. Will process 57 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 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= 939523212 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 171 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 2.19D-14 1.00D-09 XBig12= 3.10D+02 5.19D+00. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 2.19D-14 1.00D-09 XBig12= 9.78D+01 1.67D+00. 168 vectors produced by pass 2 Test12= 2.19D-14 1.00D-09 XBig12= 2.56D-01 3.00D-02. 168 vectors produced by pass 3 Test12= 2.19D-14 1.00D-09 XBig12= 9.48D-05 5.93D-04. 92 vectors produced by pass 4 Test12= 2.19D-14 1.00D-09 XBig12= 9.16D-09 5.54D-06. 3 vectors produced by pass 5 Test12= 2.19D-14 1.00D-09 XBig12= 7.19D-13 7.70D-08. 1 vectors produced by pass 6 Test12= 2.19D-14 1.00D-09 XBig12= 5.65D-16 1.22D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 768 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 225.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 279.017 0.850 212.817 -12.381 -4.886 185.171 409.584 2.545 335.319 -41.702 -17.784 398.634 (Enter /mnt/data/applications/G09/g09/l716.exe) PT13773.700S Fri Sep 8 06:33:26 2017 -18.94486 -18.92222 -18.92179 -18.87455 -18.87115 -18.84644 -14.27067 -10.17618 -10.13792 -10.13045 -10.11674 -10.11002 -10.10687 -10.09635 -10.09261 -10.08283 -10.07926 -10.06745 -10.05662 -10.01573 -10.00676 -10.00248 -9.97193 -9.96503 -9.96464 -9.96032 -1.13800 -1.12232 -1.11780 -1.07142 -1.04803 -1.04572 -1.01979 -0.92023 -0.89645 -0.85115 -0.84120 -0.82218 -0.80471 -0.79379 -0.76969 -0.76038 -0.73105 -0.71925 -0.69990 -0.69937 -0.69108 -0.67166 -0.65084 -0.64448 -0.63080 -0.62388 -0.60808 -0.60497 -0.58979 -0.58488 -0.57836 -0.56858 -0.55791 -0.55139 -0.54919 -0.54350 -0.53021 -0.52330 -0.51814 -0.51404 -0.50999 -0.50646 -0.50385 -0.49661 -0.49280 -0.49024 -0.47654 -0.46933 -0.46845 -0.46200 -0.44646 -0.44266 -0.43625 -0.43527 -0.43305 -0.42816 -0.42436 -0.42063 -0.41712 -0.41378 -0.40663 -0.39698 -0.39556 -0.39208 -0.38783 -0.38374 -0.37489 -0.37003 -0.36683 -0.36488 -0.33582 -0.33247 -0.30556 -0.21282 -0.16188 -0.15348 -0.14109 -0.12325 -0.10845 -0.09337 -0.08500 -0.07634 -0.06113 -0.05615 -0.05308 -0.03959 -0.02882 -0.02039 -0.01660 -0.01171 -0.00764 -0.00254 0.00101 0.00767 0.01022 0.01522 0.01908 0.02299 0.02536 0.02918 0.03069 0.03390 0.03592 0.03822 0.04254 0.04521 0.04835 0.05067 0.05747 0.06199 0.06617 0.06867 0.07603 0.07819 0.08183 0.08647 0.09000 0.09371 0.09757 0.09855 0.10316 0.11008 0.11230 0.11640 0.12503 0.12690 0.13387 0.13610 0.14354 0.15097 0.15123 0.15745 0.15879 0.16119 0.16401 0.17000 0.17298 0.18061 0.18226 0.18687 0.19207 0.19427 0.20100 0.21265 0.22198 0.22419 0.22687 0.23662 0.24579 0.24683 0.25145 0.25868 0.26269 0.26559 0.27415 0.28153 0.28994 0.29459 0.30032 0.30771 0.31057 0.31574 0.32381 0.32946 0.33586 0.34758 0.35192 0.36214 0.36899 0.37484 0.37940 0.38493 0.39351 0.40049 0.40393 0.41496 0.42238 0.42643 0.43294 0.44038 0.44997 0.46002 0.46644 0.49126 0.49582 0.50456 0.51514 0.52752 0.53936 0.55822 0.58518 0.58957 0.60932 0.62096 0.63071 0.65422 0.66484 0.67138 0.68085 0.68566 0.68841 0.70425 0.72557 0.73280 0.74035 0.75395 0.76041 0.77123 0.78047 0.79030 0.79366 0.81327 0.82140 0.82858 0.83679 0.85272 0.86356 0.87688 0.88104 0.89260 0.90264 0.90817 0.92252 0.93495 0.95067 0.95494 0.95771 0.96027 0.97265 0.97999 0.99161 1.00283 1.00453 1.01714 1.02052 1.02936 1.03759 1.04394 1.04696 1.05325 1.05656 1.07114 1.08057 1.08576 1.09460 1.10280 1.11012 1.13751 1.15816 1.16808 1.17637 1.20274 1.21816 1.22562 1.24468 1.24604 1.27749 1.29282 1.32686 1.38152 1.44911 1.46893 1.61161 1.64610 1.67911 1.70276 1.72926 1.76851 22.22874 22.29896 22.34490 22.36919 22.38663 22.40963 22.45090 22.46196 22.47175 22.50324 22.50436 22.52115 22.54456 22.56759 22.57375 22.57961 22.59639 22.61057 22.62303 31.33042 41.39168 41.41135 41.45291 41.45908 41.47630 41.49272 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 O O O O O O N 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 -0.363234 -0.265421 -0.313178 -0.207698 -0.443863 -0.183900 -0.146994 0.045606 -0.062629 -0.405388 -0.506763 -0.393819 0.436809 -0.621962 -0.332008 -0.404866 -0.239461 0.206489 -0.087839 0.132234 -0.075560 0.213201 -0.761251 -0.724514 -0.721251 -0.717565 0.307954 0.287425 0.279987 0.289144 0.263856 0.277409 0.285719 0.272921 0.300114 0.267479 0.295792 0.383731 0.258441 0.252704 0.273043 0.251348 0.245726 0.228783 0.233720 0.262115 0.237749 0.245781 0.236153 0.216361 0.235018 0.214080 0.221430 0.229331 0.230293 0.361222 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O O O N C C C C C C C C C C C C C C C C C C C 0.020496 -0.265421 -0.313178 -0.207698 -0.082640 -0.183900 -0.146994 0.045606 0.245324 0.162024 0.046237 0.169308 0.436809 0.218552 -0.036215 0.106279 0.033582 0.206489 0.163509 0.132234 0.170165 0.213201 -0.036633 -0.004831 -0.055793 -0.036512 1.00000 6.00957639e+00 5.52225385e-01 -8.00163395e-01 2.79016953e+02 8.50362379e-01 2.12817471e+02 -1.23808021e+01 -4.88576599e+00 1.85171016e+02 -10.8593 -4.5539 -0.0011 -0.0010 -0.0007 8.9681 20.4625 40.9273 50.2241 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.1391 40.8498 50.1193 62.8363 71.2913 97.3451 109.1481 119.0097 132.7510 160.6911 166.2542 177.1049 186.5968 189.3295 199.4892 201.7345 209.5906 225.1284 235.9280 247.2699 251.2866 259.1412 273.9082 277.1892 296.8876 311.1986 313.4842 319.9871 332.4204 335.1736 364.0262 370.6585 379.3288 396.5439 411.2019 420.7526 424.3876 455.0345 467.6064 479.8009 493.0161 514.2419 539.5515 550.6740 564.4764 597.4545 623.3906 648.8222 667.9840 681.8919 711.0518 735.5255 747.6098 789.4073 804.3369 820.9904 839.5188 856.8116 860.3450 884.2678 896.4653 902.5726 911.6559 922.0874 926.6014 936.2036 948.8217 954.3772 958.4999 965.5170 1002.0070 1006.2578 1011.7662 1027.7906 1030.6428 1041.0512 1042.7684 1057.8100 1073.0863 1083.8129 1104.5422 1109.6266 1111.7469 1120.4682 1130.2437 1144.6164 1155.0789 1156.2264 1163.9081 1172.0892 1199.7297 1213.0985 1228.0458 1243.0932 1245.2624 1258.6699 1271.6061 1273.3737 1285.8192 1291.1109 1311.8822 1317.0609 1325.4005 1333.7855 1337.6558 1342.5745 1356.8991 1359.8889 1362.1750 1379.2355 1385.8492 1389.2677 1403.5950 1408.7575 1429.1899 1460.4111 1462.5056 1463.4874 1465.6433 1467.6479 1471.7943 1473.9512 1477.0077 1482.3390 1483.2127 1486.3718 1491.5484 1492.2210 1495.0364 1646.6689 1665.8033 1676.4569 2972.9835 2983.3906 2999.0163 3006.5522 3010.0993 3013.7756 3015.3733 3020.7025 3021.7823 3029.0476 3031.2578 3037.0006 3039.4829 3063.7171 3075.9797 3076.2791 3082.1900 3083.6399 3086.4810 3091.8281 3105.4682 3110.2722 3113.2136 3116.7234 3128.9011 3133.5377 3152.0729 3185.4728 3541.0971 3544.2018 3.8823 3.9494 4.2246 4.3514 3.9161 3.6005 3.4173 4.8408 6.2235 3.6537 2.3544 2.0799 1.2735 3.5313 2.1219 2.2453 1.9839 2.5066 2.0846 1.3724 2.7151 2.6896 2.6548 4.3296 1.9344 3.0934 2.6724 2.3967 3.2125 2.3486 1.6995 2.4512 2.6858 1.6492 2.1700 2.3789 1.9873 3.1267 3.9793 3.1959 3.2491 3.7642 4.5275 4.8957 4.0800 3.5766 3.8821 4.0475 4.2819 7.3041 6.2132 4.7419 5.0319 2.5021 2.5331 3.3233 2.2893 3.4470 2.5679 3.0968 2.4502 2.1683 2.0269 1.2369 4.3898 2.1396 2.1889 2.4036 1.4598 1.9596 2.1569 5.0437 2.2200 2.4083 2.5205 1.8308 2.0746 1.9958 1.9907 3.0180 1.7368 1.8996 3.8075 2.4447 2.2538 1.8229 2.2618 1.5323 2.4633 2.2644 1.3413 1.6873 1.5989 1.4401 1.5185 1.3560 1.2805 1.2910 1.3957 1.4767 1.2768 1.4655 1.2841 1.5753 1.5631 1.5535 1.3077 1.4042 1.4984 1.5374 1.2176 1.2119 1.1992 1.1882 1.1516 1.0516 1.0545 1.0626 1.0852 1.0724 1.0507 1.0486 1.0504 1.0544 1.0758 1.0639 1.0642 1.0444 1.0472 9.6814 11.0793 7.9615 1.0363 1.0375 1.0802 1.0396 1.0589 1.0820 1.0369 1.0470 1.0458 1.0830 1.0842 1.0670 1.0600 1.0989 1.0996 1.1060 1.1058 1.0988 1.0988 1.0979 1.1029 1.1002 1.1003 1.1073 1.1046 1.0995 1.1041 1.0979 1.0653 1.0668 0.0009 0.0039 0.0063 0.0101 0.0117 0.0201 0.0240 0.0404 0.0646 0.0556 0.0383 0.0384 0.0261 0.0746 0.0498 0.0538 0.0513 0.0749 0.0684 0.0494 0.1010 0.1064 0.1174 0.1960 0.1005 0.1765 0.1547 0.1446 0.2092 0.1555 0.1327 0.1984 0.2277 0.1528 0.2162 0.2481 0.2109 0.3814 0.5126 0.4335 0.4653 0.5865 0.7766 0.8747 0.7660 0.7522 0.8889 1.0039 1.1257 2.0010 1.8508 1.5115 1.6570 0.9186 0.9656 1.3198 0.9506 1.4909 1.1199 1.4267 1.1601 1.0407 0.9925 0.6196 2.2207 1.1049 1.1610 1.2899 0.7902 1.0763 1.2759 3.0090 1.3389 1.4989 1.5774 1.1690 1.3291 1.3157 1.3506 2.0887 1.2485 1.3781 2.7727 1.8083 1.6963 1.4071 1.7780 1.2069 1.9661 1.8328 1.1375 1.4630 1.4207 1.3111 1.3873 1.2657 1.2199 1.2333 1.3596 1.4504 1.2946 1.4977 1.3291 1.6511 1.6479 1.6498 1.4186 1.5300 1.6382 1.7232 1.3778 1.3781 1.3920 1.3893 1.3859 1.3214 1.3289 1.3409 1.3734 1.3609 1.3410 1.3422 1.3501 1.3651 1.3944 1.3849 1.3949 1.3702 1.3791 15.4669 18.1138 13.1835 5.3964 5.4408 5.7241 5.5366 5.6529 5.7901 5.5547 5.6290 5.6265 5.8546 5.8697 5.7982 5.7695 6.0774 6.1297 6.1670 6.1895 6.1558 6.1672 6.1836 6.2669 6.2706 6.2831 6.3375 6.3713 6.3609 6.4634 6.5641 7.8705 7.8954 0.9010 0.9149 0.1731 2.7470 2.4428 2.1227 0.2599 0.2698 0.3598 1.9453 2.7859 1.3776 0.2818 0.6178 0.9545 1.5782 2.5137 0.5536 3.1829 1.5558 5.5727 1.0385 4.2876 26.5999 8.8210 7.0009 6.3898 13.5854 4.3116 19.8609 82.3643 14.1333 12.5157 55.2259 13.9228 2.3828 24.9257 2.9642 0.0840 25.1357 13.2757 11.6468 3.1912 2.3236 16.4885 15.7694 3.5794 0.7026 3.7773 7.7456 12.3314 3.6072 40.0712 18.5299 8.6636 3.5633 22.3987 2.8236 72.9069 9.8401 6.7933 28.5722 13.2751 8.1877 8.2444 2.6524 16.6942 57.2795 7.4268 3.6969 16.1029 111.1228 24.0307 23.8720 352.4110 16.2544 8.7715 170.2771 49.9724 32.1347 2.9335 34.4194 46.2269 81.6879 23.6598 0.6977 14.3296 3.7613 4.4554 16.2458 0.8311 2.8401 2.3582 10.9425 4.5107 3.9764 34.8069 16.2728 13.8367 14.6365 15.2855 7.9708 6.1108 7.5932 13.0762 41.6097 1.0446 9.8477 8.5611 24.5434 26.5649 14.9033 20.3259 31.8549 16.4835 8.0799 6.0445 22.7330 13.8845 1.7521 17.6863 11.2963 2.9913 14.7643 22.9638 53.2524 1.3175 8.9303 24.5771 58.7185 181.0442 19.2211 31.5954 14.5984 1.5153 16.9917 13.0960 4.5285 11.1320 2.7853 6.5216 3.8272 5.3866 2.9006 9.7446 46.2344 3.2105 5.0882 4.6789 48.3061 37.1731 25.4569 2.6575 12.8424 14.7589 3.3986 2.7404 8.0237 0.7513 2.3800 15.7270 37.6660 8 8 8 8 8 8 7 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 0.03 -0.12 0.00 0.02 0.00 0.06 0.00 -0.02 -0.03 -0.05 -0.01 0.03 -0.06 -0.07 0.02 0.05 0.07 0.07 0.00 0.02 0.00 0.01 -0.03 0.00 0.00 -0.01 0.10 0.01 0.04 0.12 0.00 0.08 0.17 -0.04 0.11 -0.07 0.00 0.01 -0.07 0.01 -0.07 -0.06 -0.02 0.08 -0.12 0.03 -0.04 -0.08 0.01 -0.02 -0.02 -0.01 -0.01 0.03 -0.01 0.01 0.00 -0.02 -0.02 0.05 0.01 0.01 -0.09 0.01 0.02 0.04 -0.04 0.06 -0.01 -0.01 -0.03 0.12 0.03 -0.01 -0.11 0.04 -0.01 -0.15 -0.03 -0.09 0.14 0.00 0.10 0.13 0.02 -0.03 0.16 0.01 0.08 0.28 -0.01 0.19 0.14 -0.04 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