Gaussian 09 GINC-KIMIK2030 CBGUSER 000124996 EM64L-G09RevD.01 26-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 336.21039999999977 0 1 AuxInfo=1/0/N:26,24,21,20,19,25,10,12,15,23,13,17,11,14,16,8,9,7,22,18,3,4,6,5,2,1/CRV:3.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,19.3,20.3,23.1,24.1/rA:52OOOOO1O1CCCCC3C3C3CCCC3C3C3CC3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s7;s1s7;s8;s7;s9;s10;s3s13;s14;s4s15;s12s16;s1s5s11;s11;s17;s13;s2s6;s22;s23;s23;s25;s7;s8;s9;s10;s10;s12;s14;s15;s15;s16;s19;s19;s20;s20;s20;s21;s21;s3;s4;s24;s24;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25660.inp" -scrdir="/scratch/" chk=000124996.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 000124996 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 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 5 6 7 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 15 16 16 17 19 19 20 20 20 21 21 22 23 23 24 24 24 25 25 26 26 26 9 18 8 22 14 44 16 45 18 22 8 9 11 27 10 28 12 29 13 30 31 18 19 17 32 14 21 15 33 16 34 35 17 36 20 37 38 39 40 41 42 43 23 24 25 46 47 48 26 49 50 51 52 1.4379 1.3662 1.4332 1.3606 1.4355 0.9726 1.4279 0.9724 1.2176 1.2228 1.546 1.5331 1.496 1.0994 1.549 1.0989 1.5005 1.0949 1.5178 1.0954 1.0945 1.4801 1.3352 1.3464 1.0894 1.5265 1.3447 1.5479 1.0962 1.5471 1.0983 1.0997 1.5139 1.0977 1.5042 1.0826 1.0854 1.0922 1.0956 1.0946 1.0861 1.078 1.4945 1.5 1.3458 1.0936 1.0956 1.0933 1.4958 1.0891 1.0949 1.0922 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 8 14 16 8 8 8 9 9 11 2 2 2 7 7 10 1 1 1 7 7 12 8 8 8 13 13 30 7 7 18 9 9 17 10 10 14 3 3 3 13 13 15 14 14 14 16 16 34 4 4 4 15 15 17 12 12 16 1 1 5 11 11 37 17 17 17 39 39 40 13 13 42 2 2 6 22 22 24 23 23 23 46 46 47 23 23 26 25 25 25 50 50 51 1 2 3 4 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 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 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 26 26 26 18 22 44 45 9 11 27 11 27 27 7 10 28 10 28 28 7 12 29 12 29 29 13 30 31 30 31 31 18 19 19 17 32 32 14 21 21 13 15 33 15 33 33 16 34 35 34 35 35 15 17 36 17 36 36 16 20 20 5 11 11 37 38 38 39 40 41 40 41 41 42 43 43 6 23 23 24 25 25 46 47 48 47 48 48 26 49 49 50 51 52 51 52 52 109.7592 115.5985 107.5414 107.6772 115.9947 117.6861 108.7876 98.9362 110.2732 104.2913 108.6542 107.0625 108.0184 115.9949 108.2971 108.5638 105.3286 109.4299 107.6235 110.3205 110.9713 112.8451 119.5371 112.2893 105.9162 106.2524 108.3199 103.3061 108.2065 130.2924 121.4931 127.2614 114.2728 117.8569 116.6332 122.207 121.0782 108.7164 106.9848 105.4999 115.0858 109.8745 110.1921 115.5276 110.7764 109.1738 110.3464 106.9758 103.2429 108.4351 109.4374 106.5457 116.26 107.0189 108.705 120.4796 124.7014 114.6667 125.8517 106.9927 127.1384 122.2902 121.2835 116.4262 113.3924 109.7884 110.4591 106.4961 108.2529 108.2581 120.4632 124.0909 115.4347 125.9763 109.3607 124.6626 118.3254 115.8688 125.7871 112.3083 110.6127 110.884 106.1877 108.2494 108.4062 127.2389 119.2065 113.5408 109.4784 113.4075 109.8524 107.3784 108.1359 108.4324 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 18 9 9 22 22 22 8 8 44 44 44 45 45 45 9 9 9 11 11 11 27 27 27 8 8 8 11 11 11 27 27 27 8 8 9 9 27 27 2 2 2 7 7 7 28 28 28 1 1 7 7 29 29 8 8 30 30 31 31 7 7 19 19 7 7 18 18 9 9 32 32 10 10 10 21 21 21 10 10 14 14 3 3 3 13 13 13 33 33 33 14 14 14 34 34 34 35 35 35 4 4 15 15 36 36 12 12 12 16 16 16 2 2 6 6 22 22 22 25 25 25 22 22 24 24 23 23 23 49 49 49 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 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 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 22 22 22 22 23 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 9 9 9 18 18 8 8 8 22 22 14 14 14 16 16 16 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 18 18 18 18 19 19 19 19 17 17 17 17 14 14 14 14 14 14 21 21 21 21 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 24 24 24 24 24 24 25 25 25 25 26 26 26 26 26 26 7 12 29 5 11 7 10 28 6 23 13 15 33 15 17 36 2 10 28 2 10 28 2 10 28 1 12 29 1 12 29 1 12 29 18 19 18 19 18 19 13 30 31 13 30 31 13 30 31 17 32 17 32 17 32 14 21 14 21 14 21 1 5 1 5 37 38 37 38 16 20 16 20 3 15 33 3 15 33 42 43 42 43 16 34 35 16 34 35 16 34 35 4 17 36 4 17 36 4 17 36 12 20 12 20 12 20 39 40 41 39 40 41 24 25 24 25 46 47 48 46 47 48 26 49 26 49 50 51 52 50 51 52 28.5312 147.1197 -89.9227 169.9749 -11.4503 -177.3792 56.6405 -60.105 30.011 -149.7519 -170.6832 64.4587 -52.8793 -57.434 174.8175 57.4559 -178.4713 -57.8635 64.4325 64.7198 -174.6725 -52.3765 -53.5065 67.1012 -170.6028 -158.9852 83.0245 -42.8008 -32.119 -150.1093 84.0654 76.8145 -41.1758 -167.0012 151.5381 -27.4254 25.8379 -153.1257 -87.8661 93.1704 69.7404 -55.7043 -167.7624 -51.7196 -177.1644 70.7775 -173.8746 60.6806 -51.3775 124.2953 -64.9233 -120.2656 50.5157 4.495 175.2764 149.7855 -33.4667 -81.9518 94.796 28.4778 -154.7744 -10.5678 167.9832 168.5051 -12.9439 -0.6383 179.3468 -179.4836 0.5015 161.9652 -13.3028 -8.527 176.205 129.806 -110.25 14.8134 -46.9811 72.9629 -161.9737 -178.6417 2.6301 -2.0362 179.2356 -147.8685 85.7404 -27.2967 91.2376 -35.1535 -148.1906 -33.6603 -160.0514 86.9116 -179.2601 -55.5079 66.1599 -52.651 71.1011 -167.2311 58.9819 -177.266 -55.5982 78.6264 -105.6537 -44.6061 131.1138 -165.3773 10.3425 -11.5113 -130.4868 110.1986 172.9758 54.0003 -65.3143 -31.7238 149.7553 148.5094 -30.0114 -154.7691 -36.3267 83.9767 23.5901 142.0326 -97.6641 -179.1709 -0.614 2.4343 -179.0089 127.0535 7.1635 -114.3438 -51.5725 -171.4625 67.0301 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 290 312 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 52 52 52 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= 21736 NPrTT= 110370 LenC2= 18804 LenP2D= 58130. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 1.05D-03 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 290 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00065 0.00128 0.00324 0.00509 0.00521 0.00619 0.00667 0.00705 0.00816 0.01031 0.01080 0.01193 0.01222 0.01261 0.01337 0.01414 0.01623 0.01650 0.01754 0.01935 0.02065 0.02350 0.02742 0.02789 0.02833 0.02899 0.02976 0.03186 0.03447 0.03855 0.04272 0.04441 0.04567 0.04704 0.04776 0.04984 0.05056 0.05202 0.05462 0.05808 0.06169 0.06210 0.06578 0.06793 0.06924 0.07112 0.07282 0.07345 0.07367 0.07445 0.07878 0.08022 0.08165 0.08367 0.08686 0.08956 0.10280 0.11380 0.13052 0.13909 0.14761 0.15367 0.15878 0.15925 0.15983 0.15986 0.15997 0.16000 0.16000 0.16002 0.16003 0.16007 0.16015 0.16017 0.16033 0.16046 0.16160 0.16349 0.16529 0.17809 0.18492 0.19201 0.19875 0.21838 0.22034 0.23240 0.23361 0.23915 0.24541 0.24924 0.24996 0.25078 0.25152 0.25283 0.26248 0.26562 0.27145 0.27452 0.27607 0.28008 0.28863 0.29595 0.30163 0.31017 0.31638 0.31968 0.32151 0.32468 0.32575 0.32922 0.33299 0.33676 0.33757 0.33857 0.33950 0.34012 0.34057 0.34131 0.34168 0.34211 0.34255 0.34282 0.34317 0.34373 0.34447 0.34475 0.34530 0.34567 0.34662 0.34907 0.34995 0.35258 0.35339 0.35445 0.36271 0.36691 0.37148 0.40390 0.41462 0.42542 0.47403 0.52139 0.52881 0.52977 0.54353 0.56192 0.56498 0.59141 0.91669 0.95807 RFO step: Lambda=-4.27624207D-08. 1 2 0.00087856 0.00000048 0.00000063 0.00000053 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 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 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 2.85457 2.68166 2.83677 2.66401 2.80420 1.87583 2.79776 1.87652 2.34923 2.37839 2.91099 2.96891 2.87493 2.09470 2.92930 2.09363 2.82407 2.09032 2.88816 2.09547 2.09043 2.84380 2.56172 2.57036 2.07381 2.90969 2.56587 2.95658 2.10537 2.93849 2.08713 2.10070 2.88895 2.10450 2.86258 2.06488 2.07228 2.08202 2.09258 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-0.00046 -0.00033 -0.00032 -0.00050 -0.00037 -0.00036 -0.00048 -0.00035 -0.00034 0.00072 0.00075 0.00076 0.00055 0.00058 0.00058 0.00055 0.00058 0.00059 -0.00136 -0.00133 -0.00132 -0.00129 -0.00135 -0.00132 0.00107 0.00112 0.00119 0.00105 0.00110 0.00117 -0.00067 -0.00067 -0.00065 -0.00065 0.00077 0.00069 0.00068 0.00077 0.00069 0.00068 0.00006 0.00014 0.00006 0.00014 0.00025 0.00022 0.00025 0.00016 0.00014 0.00016 2.85446 2.68156 2.83675 2.66400 2.80420 1.87582 2.79771 1.87651 2.34926 2.37841 2.91118 2.96900 2.87482 2.09466 2.92929 2.09361 2.82409 2.09030 2.88808 2.09546 2.09042 2.84376 2.56177 2.57035 2.07380 2.90976 2.56587 2.95662 2.10533 2.93852 2.08711 2.10071 2.88898 2.10445 2.86256 2.06486 2.07226 2.08200 2.09259 2.09609 2.07031 2.06703 2.82679 2.86299 2.58883 2.08184 2.08772 2.08918 2.84179 2.07947 2.09381 2.08194 2.09335 1.90490 2.02401 1.89622 1.89885 1.96758 2.04673 1.89272 1.77942 1.87432 1.89415 1.84607 1.91682 1.86381 2.02445 1.92854 1.87817 1.82009 1.93393 1.84862 1.97161 1.91930 1.96125 2.07287 1.86229 1.86481 1.90498 1.91056 1.83345 1.88062 2.29215 2.11027 2.19762 2.00535 2.07407 2.03551 2.16734 2.07689 1.84243 1.91396 1.90043 1.99840 1.90624 1.90001 2.01220 1.91129 1.89153 1.90098 1.87470 1.86762 1.92231 1.87541 1.90569 1.98009 1.89010 1.88906 2.07100 2.19872 2.01263 2.13130 1.89357 2.25825 2.13524 2.07941 2.06853 1.98155 1.90310 1.95602 1.87373 1.88600 1.85768 2.10435 2.12562 2.05192 2.12822 1.94080 2.21415 2.06616 2.01957 2.19742 1.94978 1.94146 1.93379 1.89026 1.88644 1.85874 2.23266 2.02519 2.02534 1.92243 1.98338 1.92462 1.88687 1.85241 1.88902 0.42061 2.54699 -1.60472 2.99201 -0.16100 -2.67194 1.41443 -0.61721 0.03521 -3.11263 3.13529 0.97416 -1.10310 -0.98814 3.13030 1.08519 -3.07300 -0.94384 1.19932 1.15167 -3.00236 -0.85920 -1.00000 1.12916 -3.01087 -2.70818 1.47371 -0.73282 -0.49827 -2.59957 1.47708 1.49131 -0.60999 -2.81652 2.57293 -0.58764 0.41553 -2.74504 -1.55932 1.56330 1.20389 -0.95572 -2.90992 -0.88731 -3.04692 1.28206 -3.05670 1.06686 -0.88734 2.13047 -1.13222 -2.11777 0.90273 0.06622 3.08671 2.65453 -0.57727 -1.49020 1.56119 0.50770 -2.72410 -0.17561 2.95347 2.98260 -0.17151 0.00606 -3.13412 3.12659 -0.01360 2.89083 -0.20490 -0.12535 3.06210 2.16346 -2.01286 0.12260 -0.89282 1.21404 -2.93369 -3.06020 0.02541 -0.01081 3.07480 -2.61804 1.51457 -0.51703 1.59832 -0.55225 -2.58385 -0.54053 -2.69109 1.56049 -2.94799 -0.84514 1.25235 -0.79197 1.31089 -2.87481 1.22501 -2.95533 -0.85784 1.20273 -1.97991 -0.92644 2.17410 -3.02452 0.07602 -0.11360 -2.20168 2.02939 3.07251 0.98443 -1.06768 0.05804 -3.09220 -3.09018 0.04277 -3.11139 -0.99674 1.06734 0.03982 2.15447 -2.06464 -3.13738 0.00117 -0.00517 3.13337 2.10521 -0.01479 -2.13921 -1.03333 3.12985 1.00544 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000008 0.005402 0.000879 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.277567e-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 1 1 2 2 3 3 4 4 5 6 7 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 15 16 16 17 19 19 20 20 20 21 21 22 23 23 24 24 24 25 25 26 26 26 9 18 8 22 14 44 16 45 18 22 8 9 11 27 10 28 12 29 13 30 31 18 19 17 32 14 21 15 33 16 34 35 17 36 20 37 38 39 40 41 42 43 23 24 25 46 47 48 26 49 50 51 52 1.5106 1.4191 1.5012 1.4097 1.4839 0.9926 1.4805 0.993 1.2432 1.2586 1.5404 1.5711 1.5213 1.1085 1.5501 1.1079 1.4944 1.1061 1.5283 1.1089 1.1062 1.5049 1.3556 1.3602 1.0974 1.5397 1.3578 1.5646 1.1141 1.555 1.1045 1.1116 1.5288 1.1137 1.5148 1.0927 1.0966 1.1018 1.1073 1.1092 1.0956 1.0938 1.4959 1.515 1.3699 1.1017 1.1048 1.1056 1.5038 1.1004 1.108 1.1017 1.1078 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 8 14 16 8 8 8 9 9 11 2 2 2 7 7 10 1 1 1 7 7 12 8 8 8 13 13 30 7 7 18 9 9 17 10 10 14 3 3 3 13 13 15 14 14 14 16 16 34 4 4 4 15 15 17 12 12 16 1 1 5 11 11 37 17 17 17 39 39 40 13 13 42 2 2 6 22 22 24 23 23 23 46 46 47 23 23 26 25 25 25 50 50 51 1 2 3 4 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 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 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 26 26 26 18 22 44 45 9 11 27 11 27 27 7 10 28 10 28 28 7 12 29 12 29 29 13 30 31 30 31 31 18 19 19 17 32 32 14 21 21 13 15 33 15 33 33 16 34 35 34 35 35 15 17 36 17 36 36 16 20 20 5 11 11 37 38 38 39 40 41 40 41 41 42 43 43 6 23 23 24 25 25 46 47 48 47 48 48 26 49 49 50 51 52 51 52 52 109.1379 115.9683 108.641 108.791 112.7446 117.2714 108.4522 101.9498 107.38 108.5182 105.772 109.8202 106.7914 116.0008 110.496 107.606 104.2768 110.7961 105.919 112.969 109.9725 112.3766 118.7654 106.6951 106.8523 109.1509 109.4654 105.0481 107.7439 131.3293 120.9186 125.9233 114.8891 118.8358 116.628 124.1764 119.0003 105.5599 109.6604 108.8911 114.5048 109.2214 108.8564 115.2768 109.5203 108.3751 108.9247 107.4143 107.0027 110.1426 107.4481 109.19 113.4546 108.2919 108.2349 118.6571 125.9747 115.3208 122.1122 108.4925 129.3913 122.344 119.1479 118.508 113.5296 109.0452 112.0701 107.3587 108.0587 106.4382 120.5747 121.7913 117.5609 121.9412 111.1973 126.8604 118.3791 115.7128 125.906 111.7135 111.2374 110.7945 108.3074 108.0831 106.5008 127.9234 116.0359 116.0405 110.147 113.6409 110.2721 108.1078 106.1353 108.2334 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 18 9 9 22 22 22 8 8 44 44 44 45 45 45 9 9 9 11 11 11 27 27 27 8 8 8 11 11 11 27 27 27 8 8 9 9 27 27 2 2 2 7 7 7 28 28 28 1 1 7 7 29 29 8 8 30 30 31 31 7 7 19 19 7 7 18 18 9 9 32 32 10 10 10 21 21 21 10 10 14 14 3 3 3 13 13 13 33 33 33 14 14 14 34 34 34 35 35 35 4 4 15 15 36 36 12 12 12 16 16 16 2 2 6 6 22 22 22 25 25 25 22 22 24 24 23 23 23 49 49 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 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 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 22 22 22 22 23 23 23 23 23 23 23 23 23 23 25 25 25 25 25 9 9 9 18 18 8 8 8 22 22 14 14 14 16 16 16 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 18 18 18 18 19 19 19 19 17 17 17 17 14 14 14 14 14 14 21 21 21 21 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 24 24 24 24 24 24 25 25 25 25 26 26 26 26 26 7 12 29 5 11 7 10 28 6 23 13 15 33 15 17 36 2 10 28 2 10 28 2 10 28 1 12 29 1 12 29 1 12 29 18 19 18 19 18 19 13 30 31 13 30 31 13 30 31 17 32 17 32 17 32 14 21 14 21 14 21 1 5 1 5 37 38 37 38 16 20 16 20 3 15 33 3 15 33 42 43 42 43 16 34 35 16 34 35 16 34 35 4 17 36 4 17 36 4 17 36 12 20 12 20 12 20 39 40 41 39 40 41 24 25 24 25 46 47 48 46 47 48 26 49 26 49 50 51 52 50 51 24.1249 145.9532 -91.9208 171.429 -9.2271 -153.1324 80.9927 -35.4046 2.0275 -178.3312 179.7501 55.9233 -63.0893 -56.6711 179.295 62.121 -176.0618 -54.0717 68.7207 65.9882 -172.0217 -49.2294 -57.2895 64.7006 -172.5071 -155.2116 84.4066 -42.0324 -28.5869 -148.9687 84.5924 85.3929 -34.9889 -161.4279 147.4671 -33.5961 23.8452 -157.218 -89.2888 89.6479 68.994 -54.7412 -166.708 -50.8247 -174.5599 73.4733 -175.1225 61.1423 -50.8245 122.0523 -64.8798 -121.3658 51.7022 3.7815 176.8495 152.0717 -33.0709 -85.4104 89.447 29.0613 -156.0814 -10.0834 169.1975 170.8473 -9.8718 0.3337 -179.5964 179.1533 -0.7768 165.6352 -11.7356 -7.1852 175.444 123.9544 -115.3325 7.0172 -51.1818 69.5313 -168.1189 -175.3627 1.4505 -0.6192 176.194 -149.9762 86.7979 -29.6049 91.6057 -31.6202 -148.023 -30.9421 -154.1681 89.4291 -168.9488 -48.4659 71.7109 -45.4077 75.0752 -164.748 70.156 -169.3611 -49.1843 68.9894 -113.3643 -53.0056 124.6407 -173.2148 4.4315 -6.5704 -126.2116 116.2072 175.9819 56.3406 -61.2405 3.3636 -177.1317 -177.0168 2.4879 -178.3134 -57.1488 61.1154 2.2376 123.4022 -118.3336 -179.7618 0.0587 -0.2998 179.5207 120.6056 -0.8602 -122.5816 -59.2149 179.3193 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 336.21039999999977 AuxInfo=1/0/N:26,24,21,20,19,25,10,12,15,23,13,17,11,14,16,8,9,7,22,18,3,4,6,5,2,1/CRV:3.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,19.3,20.3,23.1,24.1/rA:52OOOOO1O1CCCCC3C3C3CCCC3C3C3CC3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s7;s1s7;s8;s7;s9;s10;s3s13;s14;s4s15;s12s16;s1s5s11;s11;s17;s13;s2s6;s22;s23;s23;s25;s7;s8;s9;s10;s10;s12;s14;s15;s15;s16;s19;s19;s20;s20;s20;s21;s21;s3;s4;s24;s24;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2374924 0.1647316 0.1101436 -18.75553 -10.02992 -10.02218 -9.98370 -9.97937 -9.96764 -9.96501 -9.93512 -9.92811 -9.92346 -9.92045 -9.91940 -9.91428 -9.91334 -9.91038 -9.91013 -9.90856 -9.90272 -9.89657 -9.89611 -9.88652 -1.04213 -1.03678 -0.96030 -0.95941 -0.95934 -0.95614 -0.78990 -0.76417 -0.75617 -0.74847 -0.72313 -0.69456 -0.68984 -0.67032 -0.64522 -0.63062 -0.62708 -0.61306 -0.60725 -0.58009 -0.56029 -0.53691 -0.50910 -0.50187 -0.49774 -0.49257 -0.47775 -0.46716 -0.46306 -0.46156 -0.44729 -0.44347 -0.43256 -0.42937 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0.18898 0.58053 0.13483 -0.03697 -0.12180 0.04547 0.15224 -0.14245 0.08365 0.06502 0.12808 -0.03189 -0.04256 -0.16605 0.00842 -0.03301 0.06031 -0.09527 -0.04087 -0.05584 0.07107 0.15579 0.01228 -0.31604 -0.04501 -0.12856 -0.03496 -0.05144 -0.00288 -0.00521 0.31382 -0.00074 0.01749 -0.29371 0.10222 -0.07075 -0.12711 0.12026 0.11863 -0.01536 -0.08765 -0.30332 0.18040 -0.25564 -0.06972 0.17569 0.14308 0.05947 -0.04846 -0.08038 -0.39200 0.17885 -0.15182 -0.12972 -0.09726 -0.04356 0.10793 0.16785 -0.25211 -0.28499 -0.01650 0.02589 -0.34949 -0.19816 0.02960 0.03129 0.13998 0.13500 0.15499 -0.11606 -0.04684 -0.38958 -0.36512 0.04401 -0.03455 0.09403 0.19683 0.02438 -0.05445 -0.06276 0.02238 -0.09142 0.11614 -0.09815 -0.07624 0.08729 -0.14847 -0.07264 0.09965 0.01799 -0.08129 0.13457 0.19969 -0.17651 -0.42553 0.19955 -0.06761 0.39523 0.24859 -0.01934 0.56689 -1.08415 -0.76728 -0.29651 -0.18225 -0.06953 0.39452 -0.05833 -0.07086 -0.02561 -0.10866 -0.11216 -1.09559 0.23840 0.22079 0.44335 -0.28011 0.00399 0.89583 -0.65526 -0.04654 -0.05778 -0.41984 0.80295 -1.06673 0.21184 0.11757 -0.24501 0.11458 -0.08434 0.33572 -0.17125 0.05665 0.11882 -0.16028 -0.04156 -0.03855 0.22017 0.05840 -0.06663 0.00968 -0.01128 -0.08888 -0.02884 -0.00149 0.03602 -0.00068 0.00654 0.01461 -0.00865 -0.09163 -0.04497 -0.02372 -0.05224 -0.00413 -0.00443 0.02112 0.05325 0.00006 -0.01052 0.03494 -0.11428 -0.01761 -0.05846 -0.00075 0.01214 0.01017 -0.01495 -0.00677 -0.01910 0.01586 0.00171 0.00034 -0.00853 0.00342 -0.00963 -0.00306 -0.00785 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 2.5671 6.8719 1.0858 7.4157 -160.4060 -154.6134 -156.1197 -25.9527 -16.4800 -1.7630 -3.3596 2.4330 0.9267 -25.9527 -16.4800 -1.7630 138.2071 159.5868 -15.2868 4.5793 79.0065 -5.7850 -32.6751 0.2028 35.8084 29.8939 -7175.3026 -4581.6801 -1012.6993 -16.2513 -131.4126 -629.7243 -122.4568 18.6707 0.7347 -1957.3017 -1403.0273 -960.8794 -31.0641 19.6071 4.7967 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.21039999999977 AuxInfo=1/0/N:26,24,21,20,19,25,10,12,15,23,13,17,11,14,16,8,9,7,22,18,3,4,6,5,2,1/CRV:3.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,19.3,20.3,23.1,24.1/rA:52OOOOO1O1CCCCC3C3C3CCCC3C3C3CC3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s7;s1s7;s8;s7;s9;s10;s3s13;s14;s4s15;s12s16;s1s5s11;s11;s17;s13;s2s6;s22;s23;s23;s25;s7;s8;s9;s10;s10;s12;s14;s15;s15;s16;s19;s19;s20;s20;s20;s21;s21;s3;s4;s24;s24;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2585533 0.1383650 0.1014942 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= 299 299 299 299 299 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 21736 NPrTT= 110370 LenC2= 18491 LenP2D= 56833. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 1.15D-03 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 298 298 298 298 298 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1226.79313871568 -1226.98896070142 -0.195821985740 -1227.13048960030 -0.141528898877 -1226.04969611570 1.080793484598 -1227.28482927977 -1.235133164064 -1227.36326659291 -0.078437313141 -1227.38349083034 -0.020224237437 -1227.38437033827 -0.000879507927 -1227.38446065556 -0.000090317289 -1227.38450131364 -0.000040658083 -1227.38454489579 -0.000043582150 -1227.38454918506 -0.000004289272 -1227.38454652103 0.000002664031 -1227.38455135279 -0.000004831755 -1227.38455147865 -0.000000125859 -1227.38455148765 -0.000000009003 -1227.38455148788 -0.000000000228 -1227.38455148796 -0.000000000086 -1227.38455148802 -0.000000000053 -1227.38455149 19 1.223297860647e+03 -7.889431060786e+03 2.927374143399e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314430 IEndB= 314430 NGot= 939524096 MDV= 939323963 LenX= 939323963 LenY= 939226178 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.00998534e+00 2.70360551e+00 4.27194416e-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 8 8 8 8 8 8 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 -0.041339370 -0.004637965 -0.007260911 -0.003983485 -0.017889508 -0.028166905 0.030019097 0.007246579 -0.015819174 -0.026066204 -0.017226948 -0.013145797 -0.019455990 -0.035602346 -0.011496463 -0.007804111 0.005752295 0.048099888 0.019405416 -0.000349884 -0.001386292 -0.024952471 0.007082237 0.010900936 -0.005100646 0.040855235 0.003146162 -0.020177961 0.005498334 0.003275220 0.010641076 -0.003217479 0.005803832 0.002606904 -0.001944069 -0.002926789 -0.001966406 -0.007471734 0.003711717 -0.008144434 -0.006249831 -0.000520467 -0.002894056 -0.011263541 0.002691479 0.014541936 0.004874980 0.001190114 0.000191999 0.001816005 0.007969842 0.027037332 0.003918319 0.001158426 0.015759184 -0.010651849 0.001416582 0.000244061 -0.003216637 -0.001673373 -0.004074176 0.007120515 -0.013635224 0.040001600 0.002526717 -0.036538548 -0.002393923 -0.013473381 0.005651135 0.001678125 -0.002587344 -0.001376615 0.012603522 0.013187930 0.001412567 -0.004092338 -0.001293232 -0.004151109 -0.002852871 0.009647783 -0.003965209 -0.001390729 -0.000986626 0.008041296 0.000560249 0.000936265 0.007983399 0.008113856 -0.004948588 0.005753767 -0.007079508 0.001144906 0.004866506 0.001940232 -0.000827253 -0.006064110 -0.006828404 -0.007179285 0.013413587 0.001386854 -0.006963185 -0.001567008 -0.000699100 0.009242034 0.002686944 0.004328513 0.004369709 0.013344166 0.007085223 0.003907281 0.001132846 -0.004155422 -0.006965238 -0.001328423 0.000973811 -0.006313974 0.001949901 -0.005342085 0.004686980 0.001426360 0.003473053 0.005326183 0.007614240 -0.000046179 0.006495583 -0.004620977 0.005726266 -0.008349083 0.001938877 -0.005150545 0.015941226 0.001194016 -0.006187831 0.015170435 -0.008035111 0.005646924 0.003239108 -0.002241477 -0.003988341 -0.004744366 -0.000609594 -0.004988000 -0.000270325 -0.007088111 -0.003826558 -0.000641577 0.007520595 0.001670185 0.007870297 0.000292192 0.001321944 -0.003275285 -0.005775106 0.008023780 0.000683597 0.003806202 0.048099888 0.011647493 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1227.42583057812 -1227.42586744735 -0.000036869232 -1227.42586693093 0.000000516420 -1227.42586759717 -0.000000666231 -1227.42586764635 -0.000000049189 -1227.42586765616 -0.000000009801 -1227.42586765672 -0.000000000563 -1227.42586765681 -0.000000000089 -1227.42586765681 -0.000000000005 -1227.42586766 9 1.221531286644e+03 -7.782231747552e+03 2.875164296934e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314430 IEndB= 314430 NGot= 939524096 MDV= 939323963 LenX= 939323963 LenY= 939226178 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.811436 -18.801002 -18.770557 -18.768744 -18.761857 -18.756885 -10.031541 -10.022987 -9.979792 -9.977924 -9.970819 -9.970555 -9.937367 -9.936986 -9.932309 -9.928722 -9.926993 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13234 0.85925 0.95032 0.89960 1.20969 1.02512 1.21318 0.35302 0.16083 0.38514 1.13225 0.85936 0.93751 0.90659 0.99245 1.24479 1.23703 0.14216 0.43230 0.37947 1.13231 0.85947 0.94279 0.91828 1.20603 0.96082 1.29225 0.44469 0.19305 0.49441 1.13231 0.85945 0.94488 0.91140 1.14054 1.09317 1.22602 0.38174 0.30666 0.41450 1.13248 0.85918 0.97717 0.83740 1.29912 1.07496 1.02135 0.41797 0.22875 0.34180 1.13246 0.85919 0.97198 0.84834 1.27818 1.05443 1.07178 0.41908 0.37566 0.20138 1.17419 0.81385 0.72270 0.61076 0.86787 0.88969 0.92081 0.05218 -0.01091 0.19143 1.17440 0.81397 0.74173 0.58959 0.73094 0.91127 0.92113 -0.02184 0.08336 0.10511 1.17434 0.81390 0.74268 0.60000 0.85149 0.81705 0.92732 0.07178 0.05884 0.14794 1.17418 0.81400 0.71716 0.73281 0.94875 0.85637 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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 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13250 0.85912 0.95906 0.92075 1.16265 0.99257 1.22831 0.35458 0.19197 0.42047 1.13240 0.85925 0.94346 0.93980 0.97241 1.25273 1.18795 0.17992 0.47455 0.37093 1.13241 0.85938 0.94812 0.93344 1.16508 0.95913 1.29716 0.43048 0.22261 0.50683 1.13241 0.85938 0.94894 0.92834 1.11759 1.11441 1.18994 0.37086 0.36815 0.40082 1.13254 0.85913 0.98037 0.84824 1.29588 1.05428 1.02160 0.43346 0.21881 0.35915 1.13252 0.85916 0.97335 0.86044 1.30075 1.03512 1.04393 0.44449 0.38401 0.22221 1.17425 0.81388 0.72020 0.64425 0.85481 0.87618 0.91939 0.05758 0.00162 0.16957 1.17448 0.81392 0.74163 0.60998 0.71771 0.91061 0.90215 -0.00143 0.08385 0.09790 1.17445 0.81387 0.74044 0.63412 0.85523 0.75994 0.93354 0.08176 0.05082 0.15924 1.17423 0.81403 0.71856 0.72429 0.93599 0.85719 0.89504 0.22317 0.10030 0.17597 1.17441 0.81393 0.75462 0.40266 0.91426 0.88815 0.78222 -0.07513 -0.15908 0.22571 1.17436 0.81393 0.75209 0.49567 0.80787 0.86818 0.93852 0.16114 0.06810 0.14266 1.17446 0.81395 0.75875 0.36945 0.81228 0.83148 0.90793 -0.01556 -0.07179 -0.20932 1.17448 0.81398 0.73935 0.64868 0.85627 0.76805 0.90805 0.07715 0.06694 0.14958 1.17434 0.81408 0.72820 0.63774 0.85106 0.91075 0.89103 0.09885 0.21939 0.18815 1.17446 0.81398 0.73847 0.64231 0.77888 0.90521 0.85481 0.07718 0.17557 0.07728 1.17443 0.81395 0.75640 0.39870 0.78951 0.87591 0.89385 0.12868 -0.02765 -0.20864 1.17462 0.81385 0.80047 0.27606 0.86015 0.85015 0.73880 0.19762 0.04538 0.15730 1.17442 0.81406 0.75228 0.68895 0.94684 0.96129 0.70092 0.18354 0.22042 0.23346 1.17419 0.81428 0.72199 0.75053 0.92634 0.93155 0.87561 0.24457 0.25145 0.16174 1.17436 0.81412 0.74211 0.69585 0.83973 0.86996 0.92444 0.26605 0.27034 0.16347 1.17464 0.81387 0.80652 0.25656 0.85303 0.73276 0.85534 0.08446 0.16834 0.06944 1.17440 0.81398 0.75399 0.40319 0.89289 0.79819 0.89038 -0.01675 0.22823 -0.15604 1.17418 0.81426 0.72218 0.73007 0.93906 0.92986 0.86388 0.21853 0.22507 0.15343 1.17449 0.81405 0.75959 0.53737 0.90945 0.70053 0.95002 0.00352 0.21695 0.14808 1.17419 0.81434 0.72455 0.71459 0.88261 0.92199 0.92853 0.15550 0.21002 0.20847 0.50780 0.20629 0.50967 0.23422 0.51804 0.25167 0.50521 0.21829 0.51424 0.25506 0.51314 0.22814 0.51891 0.29231 0.51062 0.23517 0.51294 0.29852 0.51830 0.28555 0.51128 0.24887 0.50731 0.23771 0.51237 0.25028 0.50510 0.24195 0.50782 0.27289 0.51088 0.25684 0.51241 0.24466 0.49126 0.17928 0.49010 0.17328 0.51189 0.27329 0.50729 0.25104 0.50707 0.24922 0.50986 0.23483 0.50404 0.25660 0.51166 0.26243 0.50444 0.25756 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 O O O O O O 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 -0.221986 -0.313398 -0.454635 -0.430846 -0.203466 -0.255982 -0.231728 -0.050802 -0.203416 -0.618775 0.278250 -0.222524 0.628376 -0.202519 -0.513593 -0.238149 0.404853 0.085605 -0.676181 -0.852263 -0.760433 0.185032 0.217533 -0.770523 -0.214048 -0.734802 0.285906 0.256102 0.230287 0.276498 0.230698 0.258726 0.188779 0.254216 0.188544 0.196146 0.239857 0.254976 0.237351 0.252950 0.219290 0.232283 0.242928 0.329467 0.336624 0.214820 0.241676 0.243708 0.255314 0.239355 0.225918 0.238002 0.00000 1.04136686e+00 2.60290852e+00 1.61645322e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6469 6.6159 0.4109 7.1376 -140.3681 -164.8373 -153.1944 -35.6538 -10.4516 -2.0495 12.4318 -12.0374 -0.3944 -35.6538 -10.4516 -2.0495 181.0105 131.3037 -13.4838 -28.9263 72.7694 -11.5152 -37.0835 -10.2870 17.2769 19.6109 -7619.4843 -4560.3705 -1046.4072 173.6934 50.8882 -145.1332 -22.5519 13.1885 45.3235 -2034.0296 -1559.9763 -903.7383 -48.9526 57.9013 149.3276 0 -1227.4258677 7.138E-9 1.556E-5 9.2427564,-8.949517,-0.2932394,-26.5077317,-7.7705044,-1.5237245 C01 [X(C20H26O6)] 1.0413669 2.6029085 0.1616453 @ 0.000027325 0.000014404 0.000020248 -0.000028601 -0.000002690 -0.000004562 0.000002057 0.000017133 0.000022195 -0.000007815 0.000015960 0.000000931 0.000003349 -0.000004537 0.000013416 -0.000009873 -0.000006005 -0.000001240 -0.000024188 -0.000055943 -0.000033131 0.000041428 0.000027765 0.000032722 -0.000040272 -0.000032763 0.000008672 -0.000004540 0.000003435 -0.000018980 -0.000040958 0.000064198 0.000019249 0.000002952 0.000000526 -0.000021510 0.000001491 -0.000042735 0.000002355 0.000011577 0.000016202 -0.000005049 -0.000018166 -0.000009186 0.000011098 0.000006813 0.000005397 -0.000000154 0.000015681 -0.000009915 0.000008959 0.000003163 -0.000007996 -0.000011189 0.000032973 -0.000038032 0.000013098 0.000013484 0.000008790 0.000005699 -0.000000154 -0.000007934 -0.000025297 0.000032805 0.000005222 0.000008515 -0.000039425 -0.000008924 -0.000021918 0.000010971 0.000017080 0.000013105 0.000028504 0.000011085 0.000009828 0.000002462 0.000006420 -0.000011820 0.000009498 0.000007188 0.000012300 0.000007291 0.000002915 -0.000008153 0.000003843 0.000012160 -0.000000346 -0.000008387 0.000014510 -0.000002333 -0.000004425 -0.000006002 0.000000119 -0.000002550 0.000007626 0.000009550 0.000012527 -0.000000370 -0.000009792 0.000005019 0.000001638 0.000004744 -0.000001901 -0.000000940 0.000000670 -0.000000439 -0.000005061 -0.000006275 -0.000008340 0.000006772 -0.000002176 -0.000013212 0.000007648 -0.000000159 -0.000001201 0.000007967 0.000003999 -0.000000869 -0.000000495 -0.000002465 -0.000002225 0.000003394 -0.000003695 -0.000001855 0.000003723 0.000007674 -0.000002875 0.000012528 0.000007792 0.000001707 -0.000006100 -0.000025464 -0.000002265 -0.000008038 -0.000002596 -0.000004961 -0.000012072 -0.000002063 -0.000001245 -0.000007156 -0.000004244 0.000001618 -0.000012867 -0.000000600 -0.000001992 -0.000002764 -0.000007982 -0.000003846 -0.000007973 -0.000003245 -0.000003100 -0.000003322 0.000003695 0.000001142 -0.000001866 -0.000004194 336.21039999999977 AuxInfo=1/0/N:26,24,21,20,19,25,10,12,15,23,13,17,11,14,16,8,9,7,22,18,3,4,6,5,2,1/CRV:3.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,19.3,20.3,23.1,24.1/rA:52OOOOO1O1CCCCC3C3C3CCCC3C3C3CC3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s7;s1s7;s8;s7;s9;s10;s3s13;s14;s4s15;s12s16;s1s5s11;s11;s17;s13;s2s6;s22;s23;s23;s25;s7;s8;s9;s10;s10;s12;s14;s15;s15;s16;s19;s19;s20;s20;s20;s21;s21;s3;s4;s24;s24;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000124996 EM64L-G09RevD.01 26-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C20H26O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 336.21039999999977 0 1 AuxInfo=1/0/N:26,24,21,20,19,25,10,12,15,23,13,17,11,14,16,8,9,7,22,18,3,4,6,5,2,1/CRV:3.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,19.3,20.3,23.1,24.1/rA:52OOOOO1O1CCCCC3C3C3CCCC3C3C3CC3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s7;s1s7;s8;s7;s9;s10;s3s13;s14;s4s15;s12s16;s1s5s11;s11;s17;s13;s2s6;s22;s23;s23;s25;s7;s8;s9;s10;s10;s12;s14;s15;s15;s16;s19;s19;s20;s20;s20;s21;s21;s3;s4;s24;s24;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26789.inp" -scrdir="/scratch/" chk=000124996-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 000124996 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 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000177 0.000062 0.101771 0.024028 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.179341e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2458.1102589659 312 728 312 97 97 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F C20H26O6 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 0 336.21039999999977 AuxInfo=1/0/N:26,24,21,20,19,25,10,12,15,23,13,17,11,14,16,8,9,7,22,18,3,4,6,5,2,1/CRV:3.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,19.3,20.3,23.1,24.1/rA:52OOOOO1O1CCCCC3C3C3CCCC3C3C3CC3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s7;s1s7;s8;s7;s9;s10;s3s13;s14;s4s15;s12s16;s1s5s11;s11;s17;s13;s2s6;s22;s23;s23;s25;s7;s8;s9;s10;s10;s12;s14;s15;s15;s16;s19;s19;s20;s20;s20;s21;s21;s3;s4;s24;s24;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2585533 0.1383650 0.1014942 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= 21736 NPrTT= 110370 LenC2= 18491 LenP2D= 56833. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 1.15D-03 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 297 298 298 298 298 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1226.85719731635 -1227.03316039462 -0.175963078269 -1227.11107994017 -0.077919545552 -1226.28066531264 0.830414627535 -1227.36343615060 -1.082770837964 -1227.41775133771 -0.054315187110 -1227.42536554479 -0.007614207077 -1227.42586112482 -0.000495580031 -1227.42593987783 -0.000078753014 -1227.42596504564 -0.000025167803 -1227.42581062363 0.000154422010 -1227.42581712373 -0.000006500105 -1227.42581551498 0.000001608757 -1227.42581734446 -0.000001829485 -1227.42581740197 -0.000000057505 -1227.42581740484 -0.000000002872 -1227.42581740547 -0.000000000637 -1227.42581740548 -0.000000000003 -1227.42581740551 -0.000000000032 -1227.42581741 19 1.221531560734e+03 -7.782232422442e+03 2.875164785337e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 314950 IEndB= 314950 NGot= 939524096 MDV= 939323443 LenX= 939323443 LenY= 939225658 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= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 939523260 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= 730000000 NMat= 159 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= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 2.09D-14 1.00D-09 XBig12= 4.70D+02 1.03D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 2.09D-14 1.00D-09 XBig12= 1.33D+02 2.49D+00. 156 vectors produced by pass 2 Test12= 2.09D-14 1.00D-09 XBig12= 3.62D-01 4.73D-02. 156 vectors produced by pass 3 Test12= 2.09D-14 1.00D-09 XBig12= 1.37D-04 9.57D-04. 96 vectors produced by pass 4 Test12= 2.09D-14 1.00D-09 XBig12= 2.52D-08 1.55D-05. 9 vectors produced by pass 5 Test12= 2.09D-14 1.00D-09 XBig12= 3.02D-12 1.24D-07. 3 vectors produced by pass 6 Test12= 2.09D-14 1.00D-09 XBig12= 1.88D-15 2.26D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 732 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 241.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 309.153 -11.419 229.610 6.683 -7.087 185.702 492.955 -22.541 376.223 19.181 -36.822 377.379 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10637.300S 2017-08-26T20:51:58.000+02:00 -18.81140 -18.80099 -18.77056 -18.76874 -18.76185 -18.75688 -10.03153 -10.02298 -9.97979 -9.97793 -9.97082 -9.97055 -9.93737 -9.93698 -9.93230 -9.92873 -9.92698 -9.92184 -9.91710 -9.91689 -9.91606 -9.91170 -9.90937 -9.90823 -9.90122 -9.88974 -1.01012 -0.99960 -0.93779 -0.93563 -0.93481 -0.93260 -0.78106 -0.76014 -0.75286 -0.74226 -0.71908 -0.68707 -0.68453 -0.67018 -0.64124 -0.62509 -0.62157 -0.60510 -0.59709 -0.57145 -0.55273 -0.53027 -0.49548 -0.49437 -0.48705 -0.48390 -0.46800 -0.45981 -0.45759 -0.45657 -0.43812 -0.42935 -0.42486 -0.41972 -0.41584 -0.40887 -0.39715 -0.39405 -0.38892 -0.38390 -0.38252 -0.37882 -0.37576 -0.37030 -0.36590 -0.36232 -0.35872 -0.35660 -0.34972 -0.34761 -0.34433 -0.33949 -0.33634 -0.33189 -0.32201 -0.31814 -0.31508 -0.30596 -0.30097 -0.29278 -0.28071 -0.26141 -0.25368 -0.25035 -0.24132 -0.23649 -0.23275 -0.23192 -0.22648 -0.22126 -0.21410 -0.08967 -0.08683 -0.05494 -0.03913 0.01790 0.02122 0.03132 0.03242 0.03670 0.05299 0.06257 0.06696 0.07691 0.08476 0.08920 0.09139 0.09793 0.10346 0.10809 0.10960 0.11145 0.11920 0.12230 0.12334 0.12746 0.13277 0.13478 0.14060 0.14122 0.14524 0.14817 0.15693 0.15792 0.16271 0.16598 0.17412 0.17798 0.18445 0.19014 0.19281 0.19426 0.19760 0.19981 0.20207 0.20523 0.21030 0.21675 0.22257 0.22954 0.23254 0.23387 0.24376 0.25116 0.25670 0.26272 0.27044 0.27311 0.27716 0.28382 0.28642 0.28945 0.29387 0.29885 0.30863 0.31072 0.31513 0.32430 0.32868 0.33270 0.33909 0.34045 0.34716 0.35499 0.35678 0.36015 0.37187 0.37208 0.37367 0.37786 0.38631 0.40201 0.40380 0.41002 0.41506 0.42331 0.42781 0.43230 0.44239 0.44469 0.45561 0.46187 0.46496 0.46644 0.47938 0.48086 0.48682 0.49134 0.50024 0.50194 0.51376 0.52478 0.53101 0.53300 0.54220 0.56120 0.56976 0.57810 0.58210 0.58585 0.59929 0.61488 0.62444 0.62723 0.64358 0.65515 0.65835 0.68095 0.70055 0.70578 0.72259 0.74795 0.75189 0.76975 0.78087 0.78720 0.79243 0.80610 0.81537 0.82850 0.83752 0.84981 0.85177 0.86176 0.86814 0.87886 0.88789 0.88915 0.89890 0.90666 0.90857 0.93275 0.95678 0.96277 0.97113 0.97792 0.98246 0.99292 1.00653 1.00957 1.02569 1.03493 1.04129 1.04394 1.06981 1.07597 1.08278 1.09002 1.10092 1.11049 1.13149 1.13652 1.15036 1.16017 1.17722 1.18755 1.19664 1.20297 1.22278 1.24513 1.25665 1.26890 1.27632 1.27860 1.30063 1.32233 1.34730 1.35933 1.36992 1.38601 1.40232 1.43289 1.44243 1.51337 1.68109 1.70815 1.71315 1.73375 1.81417 1.83164 22.32997 22.34309 22.42509 22.44995 22.52381 22.53117 22.55043 22.56690 22.60368 22.60725 22.62147 22.62979 22.63872 22.65267 22.67544 22.68496 22.71285 22.71660 22.72331 22.76222 41.49093 41.52034 41.52907 41.53820 41.56288 41.57663 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 O O O O O O 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 -0.221973 -0.313347 -0.454637 -0.430877 -0.203486 -0.255975 -0.231880 -0.051061 -0.203587 -0.618065 0.278352 -0.222824 0.627986 -0.202454 -0.513739 -0.237993 0.405069 0.085621 -0.676087 -0.852324 -0.760288 0.185124 0.217491 -0.770503 -0.214150 -0.734778 0.286030 0.256149 0.230403 0.276358 0.230576 0.258865 0.188779 0.254244 0.188520 0.196065 0.239750 0.254955 0.237365 0.252977 0.219310 0.232267 0.242909 0.329459 0.336626 0.214805 0.241658 0.243715 0.255341 0.239354 0.225907 0.237998 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O O O C C C C C C C C C C C C C C C C C C C C -0.221973 -0.313347 -0.125178 -0.094251 -0.203486 -0.255975 0.054150 0.205088 0.026816 -0.111131 0.278352 0.036041 0.627986 -0.013675 -0.070976 -0.041928 0.405069 0.085621 -0.181382 -0.142671 -0.285112 0.185124 0.217491 -0.070324 0.041191 -0.031519 0.00000 -3.93486429e-01 -2.76583949e+00 2.85296367e-01 3.09152545e+02 -1.14192198e+01 2.29609732e+02 6.68333853e+00 -7.08732799e+00 1.85702202e+02 -15.4128 -7.5965 -5.9058 -0.0010 -0.0002 0.0005 11.6412 22.9551 31.6540 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -2.4557 22.9160 31.5597 37.3693 51.2326 65.1306 68.8321 83.7749 98.9670 110.6433 118.3259 132.4929 138.2179 155.7233 169.6458 181.2954 186.1424 205.3454 207.7923 232.7441 238.4535 243.7495 255.5051 282.1322 290.0719 298.6884 304.1456 315.2089 323.8025 348.8138 353.0030 357.2042 384.7580 406.9151 419.9279 423.3470 444.1543 473.4884 504.9095 509.1961 520.4562 556.4025 571.9661 591.1557 606.9323 623.8204 654.8983 670.5419 692.9147 700.4018 718.9542 768.2805 788.1177 789.8705 797.7485 804.2785 837.8788 876.1072 894.4123 896.7971 903.7960 922.9940 929.6393 936.5236 945.2587 969.2281 975.4939 981.2828 986.3275 991.6445 1012.0709 1020.4830 1025.7107 1033.7075 1039.2384 1042.9942 1046.4759 1050.0666 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