Gaussian 09 GINC-KIMIK2030 CBGUSER 000008970 EM64L-G09RevD.01 16-Apr-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 304.2115999999998 0 1 AuxInfo=1/0/N:11,12,13,14,23,24,9,10,7,8,21,22,15,16,5,6,17,18,19,20,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:5.3,6.3,11.3,12.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:54OOO1O1CCCCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s7;s8;s5;s5;s6;s6;s1s9;s2s10;;s17;s1s3s17;s2s4s18;s17;s18;s21;s22s23;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21261.inp" -scrdir="/scratch/" chk=000008970.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 000008970 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 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 1 1 1 1 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 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 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 (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 1 1 2 2 3 4 5 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 21 21 22 22 23 23 24 15 19 16 20 19 20 7 11 12 25 8 13 14 26 9 27 28 10 29 30 15 31 32 16 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 18 19 21 20 22 23 51 24 52 24 53 54 1.4211 1.3619 1.4317 1.3671 1.2213 1.2367 1.5399 1.5295 1.5308 1.0974 1.5399 1.5296 1.5307 1.0974 1.5293 1.0963 1.0974 1.5293 1.0962 1.0974 1.5232 1.0941 1.0966 1.5232 1.0942 1.0965 1.0952 1.094 1.0956 1.0954 1.0952 1.0953 1.0952 1.0939 1.0956 1.0954 1.0952 1.0952 1.0961 1.0957 1.0958 1.0954 1.3949 1.4848 1.3949 1.4571 1.395 1.395 1.087 1.3948 1.087 1.3947 1.0861 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 16 7 7 7 11 11 12 8 8 8 13 13 14 5 5 5 9 9 27 6 6 6 10 10 29 7 7 7 15 15 31 8 8 8 16 16 33 5 5 5 35 35 36 5 5 5 38 38 39 6 6 6 41 41 42 6 6 6 44 44 45 1 1 1 9 9 47 2 2 2 10 10 49 18 18 19 17 17 20 1 1 3 2 2 4 17 17 23 18 18 24 21 21 24 22 22 23 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 19 20 11 12 25 12 25 25 13 14 26 14 26 26 9 27 28 27 28 28 10 29 30 29 30 30 15 31 32 31 32 32 16 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 9 47 48 47 48 48 10 49 50 49 50 50 19 21 21 20 22 22 3 17 17 4 18 18 23 51 51 24 52 52 24 53 53 23 54 54 116.0749 116.7579 112.454 109.8128 108.6714 109.6738 108.2033 107.9028 112.4519 109.8178 108.6654 109.6806 108.1976 107.9045 113.4714 108.4617 109.3548 109.4212 109.1593 106.7532 113.4787 108.4566 109.3608 109.4064 109.1564 106.7628 111.5315 110.9229 108.8342 108.0753 109.5085 107.8926 111.5326 110.9329 108.8271 108.0786 109.4854 107.9086 111.2933 111.5123 110.7258 108.3185 107.9063 106.9044 111.2917 110.8556 110.8016 108.054 108.0269 107.671 111.2863 111.5105 110.7208 108.3223 107.9103 106.9112 111.2881 110.8522 110.8038 108.0517 108.031 107.6743 108.8596 109.4667 109.8615 109.4 110.2497 108.9887 108.859 109.1996 109.5895 109.5808 110.4303 109.1628 121.3 119.9991 118.7009 121.2975 119.9935 118.709 125.9557 110.7862 123.2581 124.2019 111.4702 124.3279 119.9974 120.7184 119.2842 120.0063 120.7501 119.2436 120.0035 120.0026 119.9939 120.0002 120.0065 119.9932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 19 15 15 20 20 20 16 16 11 11 11 12 12 12 25 25 25 7 7 7 12 12 12 25 25 25 7 7 7 11 11 11 25 25 25 13 13 13 14 14 14 26 26 26 8 8 8 14 14 14 26 26 26 8 8 8 13 13 13 26 26 26 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 19 19 21 21 18 18 21 21 18 18 19 19 17 17 22 22 17 17 20 20 17 17 51 51 18 18 52 52 21 21 53 53 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 15 15 15 19 19 16 16 16 20 20 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 9 47 48 3 17 10 49 50 4 18 9 27 28 9 27 28 9 27 28 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 10 29 30 10 29 30 10 29 30 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 15 31 32 15 31 32 15 31 32 16 33 34 16 33 34 16 33 34 1 47 48 1 47 48 1 47 48 2 49 50 2 49 50 2 49 50 20 22 20 22 1 3 1 3 23 51 23 51 2 4 2 4 24 52 24 52 24 53 24 53 23 54 23 54 22 54 22 54 179.9953 -60.4649 59.1798 0.0091 -179.9376 179.9973 -60.402 59.1273 0.0033 -179.944 59.9984 -178.1893 -62.126 -177.5835 -55.7712 60.2921 -59.7669 62.0454 178.1086 54.1185 -66.9597 174.1381 -68.3781 170.5438 51.6415 174.1552 53.077 -65.8252 -62.2844 177.4234 57.9371 61.768 -58.5242 -178.0104 179.4224 59.1302 -60.3561 59.9944 -178.211 -62.1357 -177.5765 -55.7819 60.2934 -59.7585 62.036 178.1113 54.1264 -66.9507 174.1429 -68.3801 170.5429 51.6365 174.1505 53.0735 -65.8329 -62.2934 177.4221 57.9325 61.7645 -58.5201 -178.0097 179.4169 59.1323 -60.3573 -178.9106 -58.3844 60.1664 59.8136 -179.6602 -61.1094 -56.6776 63.8486 -177.6006 -178.9086 -58.3708 60.2012 59.8278 -179.6344 -61.0624 -56.665 63.8728 -177.5552 -60.6451 179.7736 59.9316 177.1737 57.5924 -62.2496 59.8836 -59.6977 -179.5398 -60.6494 179.9872 59.703 177.154 57.7906 -62.4936 59.8556 -59.5078 -179.792 -0.0051 179.9655 -179.9746 -0.0041 59.9719 -119.9765 -120.0581 59.9935 -0.0041 -179.9222 -179.9744 0.1074 59.9161 -120.0311 -120.0548 59.998 0.0135 -179.9026 179.9848 0.0687 0.0029 -179.9817 179.9222 -0.0623 -0.0147 -179.9829 179.9027 -0.0655 0.0065 179.9748 179.9911 -0.0407 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 294 324 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 54 54 54 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= 20910 NPrTT= 104790 LenC2= 18077 LenP2D= 54510. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 6.43D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00238 0.00269 0.00315 0.00352 0.00359 0.00371 0.00375 0.00385 0.00465 0.00487 0.00654 0.00940 0.01235 0.01552 0.01927 0.01989 0.02140 0.02156 0.02156 0.02157 0.02158 0.02218 0.02679 0.03316 0.03470 0.03494 0.03498 0.03519 0.03608 0.03749 0.04117 0.04673 0.04757 0.04802 0.04866 0.04888 0.04905 0.04915 0.04987 0.05353 0.05406 0.05409 0.05464 0.05470 0.05495 0.05547 0.05554 0.05579 0.05586 0.05606 0.05817 0.05943 0.08524 0.08576 0.08600 0.08647 0.10925 0.11419 0.12340 0.12402 0.12408 0.12435 0.12648 0.13908 0.15357 0.15699 0.15985 0.15994 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16007 0.16022 0.16030 0.16060 0.16318 0.16599 0.16913 0.17011 0.17512 0.20796 0.21942 0.21958 0.22003 0.22284 0.22656 0.22880 0.23481 0.23728 0.24448 0.24850 0.24989 0.25028 0.25105 0.26170 0.28523 0.28745 0.28921 0.29355 0.29414 0.29468 0.29566 0.29681 0.30115 0.30222 0.31063 0.33494 0.33924 0.33970 0.33972 0.33978 0.34024 0.34066 0.34103 0.34113 0.34117 0.34142 0.34176 0.34185 0.34197 0.34202 0.34208 0.34212 0.34215 0.34218 0.34221 0.34267 0.34330 0.34358 0.34371 0.34620 0.34726 0.35141 0.35170 0.35227 0.35261 0.36012 0.37561 0.39613 0.41435 0.41844 0.42295 0.46360 0.46529 0.48005 0.50473 0.52194 0.52733 0.59761 0.89108 0.93701 RFO step: Lambda=-8.88854594D-08. 1 2 3 0.00247364 0.00000130 0.00000000 0.00000035 0.00000001 0.00000001 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 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 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 2.82762 2.63153 2.82769 2.63142 2.37168 2.37150 2.93286 2.92526 2.92421 2.10030 2.93286 2.92525 2.92421 2.10030 2.91972 2.09220 2.10261 2.91968 2.09220 2.10261 2.88932 2.09403 2.09334 2.88929 2.09403 2.09335 2.09351 2.08861 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0.00019 -0.00003 -0.00004 -0.00002 -0.00005 -0.00006 -0.00004 -0.00004 -0.00005 -0.00003 0.00014 0.00004 0.00007 0.00021 0.00011 0.00014 0.00009 -0.00002 0.00001 0.00007 -0.00004 0.00000 0.00013 0.00002 0.00006 -0.00001 -0.00011 -0.00008 -0.00005 0.00008 -0.00005 0.00002 0.00015 0.00002 -0.00003 0.00011 -0.00002 0.00010 0.00016 0.00004 0.00018 0.00024 0.00013 0.00011 0.00017 0.00005 0.00049 0.00034 0.00043 0.00028 0.00036 0.00018 0.00041 0.00023 -0.00018 0.00001 -0.00023 -0.00004 -0.00060 -0.00072 -0.00045 -0.00058 -0.00017 0.00001 -0.00031 -0.00013 -0.00005 -0.00014 -0.00024 -0.00033 -0.00005 -0.00012 -0.00024 -0.00030 0.00016 0.00023 0.00025 0.00032 2.82771 2.63157 2.82777 2.63150 2.37161 2.37152 2.93287 2.92526 2.92421 2.10030 2.93286 2.92525 2.92421 2.10031 2.91970 2.09220 2.10263 2.91969 2.09221 2.10263 2.88931 2.09404 2.09336 2.88929 2.09404 2.09336 2.09351 2.08865 2.08971 2.09358 2.08997 2.08964 2.09351 2.08865 2.08971 2.09358 2.08997 2.08964 2.08842 2.08981 2.08842 2.08980 2.68937 2.83297 2.67632 2.83312 2.67627 2.66637 2.06864 2.66641 2.06863 2.67191 2.06935 2.06935 2.03091 2.03087 1.96224 1.92121 1.87775 1.92922 1.88674 1.88397 1.96222 1.92122 1.87775 1.92922 1.88673 1.88398 1.99890 1.89633 1.89761 1.89382 1.90599 1.86677 1.99889 1.89636 1.89761 1.89381 1.90599 1.86675 1.98398 1.92531 1.91542 1.86803 1.90130 1.86557 1.98393 1.92531 1.91544 1.86807 1.90131 1.86557 1.92942 1.95860 1.93324 1.88390 1.87967 1.87611 1.93097 1.94143 1.94195 1.87838 1.88265 1.88601 1.92943 1.95859 1.93325 1.88390 1.87967 1.87611 1.93098 1.94143 1.94197 1.87838 1.88264 1.88600 1.87336 1.88634 1.88315 1.96420 1.96060 1.89312 1.87330 1.88631 1.88315 1.96419 1.96063 1.89318 2.15760 2.08577 2.03781 2.15753 2.08581 2.03785 2.15638 1.93896 2.18409 2.15646 1.93880 2.18417 2.10454 2.06931 2.10922 2.10453 2.06939 2.10915 2.09198 2.09224 2.09887 2.09198 2.09224 2.09887 -2.98648 -0.86375 1.18008 0.04180 3.09460 -2.98889 -0.86622 1.17767 0.04236 3.09512 1.09887 -3.06397 -1.03818 -3.02526 -0.90492 1.12087 -0.97652 1.14382 -3.11357 1.02487 -1.07930 3.10699 -1.12972 3.04930 0.95240 3.09499 0.99082 -1.10607 -1.10131 3.09505 0.99123 1.07683 -1.00999 -3.11381 3.13700 1.05017 -1.05365 1.09881 -3.06403 -1.03824 -3.02532 -0.90497 1.12081 -0.97657 1.14378 -3.11361 1.02488 -1.07929 3.10700 -1.12972 3.04930 0.95241 3.09498 0.99081 -1.10608 -1.10137 3.09499 0.99117 1.07676 -1.01006 -3.11389 3.13693 1.05011 -1.05372 3.09846 -1.08654 0.96452 0.97674 3.07493 -1.15720 -1.05222 1.04596 3.09702 3.09817 -1.08682 0.96424 0.97643 3.07462 -1.15750 -1.05252 1.04568 3.09674 -1.11533 3.09464 0.95187 3.03762 0.96441 -1.17836 1.02640 -1.04682 3.09359 -1.11551 3.09455 0.95167 3.03745 0.96432 -1.17855 1.02621 -1.04693 3.09339 0.20373 -3.00798 -3.00805 0.06343 0.70671 -2.52538 -2.36648 0.68462 -0.03938 3.11854 3.03676 -0.08850 0.70934 -2.52279 -2.36391 0.68714 -0.03944 3.11847 3.03677 -0.08851 -0.00944 -3.13624 3.11545 -0.01136 -0.00939 -3.13623 3.11551 -0.01133 0.03395 -3.12245 -3.12249 0.00430 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000014 0.009587 0.002474 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.904983e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 2 2 3 4 5 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 21 21 22 22 23 23 24 15 19 16 20 19 20 7 11 12 25 8 13 14 26 9 27 28 10 29 30 15 31 32 16 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 18 19 21 20 22 23 51 24 52 24 53 54 1.4963 1.3925 1.4964 1.3925 1.255 1.2549 1.552 1.548 1.5474 1.1114 1.552 1.548 1.5474 1.1114 1.545 1.1071 1.1127 1.545 1.1071 1.1127 1.529 1.1081 1.1077 1.5289 1.1081 1.1078 1.1078 1.1052 1.1058 1.1079 1.106 1.1058 1.1078 1.1052 1.1058 1.1079 1.106 1.1058 1.1051 1.1059 1.1052 1.1059 1.4231 1.4991 1.4163 1.4992 1.4163 1.411 1.0947 1.411 1.0947 1.4139 1.095 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 15 16 7 7 7 11 11 12 8 8 8 13 13 14 5 5 5 9 9 27 6 6 6 10 10 29 7 7 7 15 15 31 8 8 8 16 16 33 5 5 5 35 35 36 5 5 5 38 38 39 6 6 6 41 41 42 6 6 6 44 44 45 1 1 1 9 9 47 2 2 2 10 10 49 18 18 19 17 17 20 1 1 3 2 2 4 17 17 23 18 18 24 21 21 24 22 22 23 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 19 20 11 12 25 12 25 25 13 14 26 14 26 26 9 27 28 27 28 28 10 29 30 29 30 30 15 31 32 31 32 32 16 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 9 47 48 47 48 48 10 49 50 49 50 50 19 21 21 20 22 22 3 17 17 4 18 18 23 51 51 24 52 52 24 53 53 23 54 54 116.3741 116.3687 112.4282 110.0763 107.588 110.5371 108.1017 107.9434 112.4286 110.0759 107.5881 110.5369 108.1015 107.9437 114.5338 108.6532 108.7266 108.506 109.2025 106.954 114.535 108.6539 108.7268 108.5056 109.2018 106.9529 113.6719 110.3135 109.7475 107.0353 108.9332 106.8866 113.6712 110.3139 109.7485 107.0358 108.9327 106.8858 110.5479 112.2183 110.7672 107.9389 107.6963 107.4952 110.6363 111.2373 111.2654 107.6222 107.8681 108.0603 110.5482 112.2182 110.7669 107.9389 107.6964 107.4949 110.6363 111.2378 111.2659 107.6219 107.8674 108.0602 107.3396 108.0823 107.8948 112.5432 112.3326 108.4614 107.3361 108.0788 107.8962 112.5388 112.338 108.4657 123.6215 119.5054 116.7587 123.6165 119.509 116.7606 123.55 111.0991 125.1369 123.5574 111.0865 125.1416 120.5821 118.5612 120.8501 120.5807 118.5667 120.846 119.8617 119.8738 120.2591 119.8618 119.8738 120.2588 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 19 15 15 20 20 20 16 16 11 11 11 12 12 12 25 25 25 7 7 7 12 12 12 25 25 25 7 7 7 11 11 11 25 25 25 13 13 13 14 14 14 26 26 26 8 8 8 14 14 14 26 26 26 8 8 8 13 13 13 26 26 26 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 19 19 21 21 18 18 21 21 18 18 19 19 17 17 22 22 17 17 20 20 17 17 51 51 18 18 52 52 21 21 53 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 15 15 15 19 19 16 16 16 20 20 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 9 47 48 3 17 10 49 50 4 18 9 27 28 9 27 28 9 27 28 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 10 29 30 10 29 30 10 29 30 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 15 31 32 15 31 32 15 31 32 16 33 34 16 33 34 16 33 34 1 47 48 1 47 48 1 47 48 2 49 50 2 49 50 2 49 50 20 22 20 22 1 3 1 3 23 51 23 51 2 4 2 4 24 52 24 52 24 53 24 53 23 54 23 54 22 54 22 -170.9947 -49.364 67.7317 2.3859 177.3084 -171.2026 -49.5812 67.5186 2.4343 177.3514 62.9682 -175.5432 -59.4769 -173.3263 -51.8378 64.2285 -55.9426 65.5459 -178.3878 58.7143 -61.8443 178.0103 -64.7343 174.7071 54.5617 177.3239 56.7653 -63.3801 -63.0942 177.3402 56.7991 61.7044 -57.8613 -178.4023 179.743 60.1774 -60.3637 62.9688 -175.5419 -59.4765 -173.326 -51.8366 64.2288 -55.9422 65.5472 -178.3874 58.7093 -61.8496 178.0056 -64.739 174.7022 54.5573 177.3191 56.7602 -63.3846 -63.1019 177.3324 56.7909 61.6967 -57.8689 -178.4104 179.7353 60.1697 -60.3719 177.5204 -62.2565 55.2588 55.9512 176.1743 -66.3104 -60.293 59.9302 177.4455 177.5084 -62.268 55.2472 55.9377 176.1614 -66.3234 -60.3045 59.9192 177.4344 -63.9007 177.3052 54.5408 174.042 55.2479 -67.5165 58.8098 -59.9844 177.2513 -63.9198 177.2952 54.5244 174.0225 55.2375 -67.5334 58.7911 -59.9939 177.2352 11.6452 -172.3637 -172.3732 3.6179 40.4709 -144.7039 -135.6126 39.2127 -2.2465 178.6784 174.0064 -5.0687 40.6765 -144.5036 -135.4163 39.4036 -2.2498 178.6747 174.0117 -5.0638 -0.5382 -179.6858 178.5157 -0.632 -0.535 -179.6862 178.5193 -0.6319 1.936 -178.916 -178.9196 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 304.2115999999998 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0.00019 -0.00031 0.02818 0.02382 0.00170 0.04222 0.02079 0.02552 -0.03650 0.03052 0.03530 -0.00164 0.00515 -0.05114 -0.05929 -0.02268 0.05237 -0.04119 0.03585 -0.04633 0.01715 -0.00981 0.11790 0.01088 0.01701 0.09410 0.09492 -0.00687 -0.00500 0.02432 0.00454 -0.01423 0.04550 -0.02625 0.04133 0.02427 -0.06767 0.03775 -0.02179 -0.01853 0.10403 0.02612 -0.02522 0.05539 0.00420 -0.09792 0.08943 -0.04243 0.02576 -0.00835 0.03339 -0.00859 0.00952 0.00493 -0.00021 0.00198 0.00039 0.00133 -0.00322 0.00165 0.00050 0.01174 -0.00903 -0.00355 0.01464 0.00565 -0.00640 -0.01044 0.00830 -0.01423 0.01661 0.00584 0.03016 -0.00994 0.00333 0.00175 -0.01786 -0.05534 -0.00548 0.00299 0.01089 -0.00362 0.01274 -0.00581 -0.00383 0.01164 0.00835 -0.01602 -0.00906 0.00181 -0.02657 -0.00845 0.00059 0.01195 -0.01568 -0.01189 -0.03815 -0.01077 0.03191 -0.03317 -0.03728 -0.03267 -0.09252 -0.02985 -0.00285 -0.04519 -0.03077 -0.04950 -0.01511 0.03074 0.00336 -0.00227 0.01661 0.01875 0.02842 -0.00904 -0.02512 -0.01055 0.02694 -0.00903 -0.03420 -0.01346 -0.00299 -0.06234 -0.06216 -0.00200 -0.01223 -0.00731 -0.02667 -0.05849 -0.05657 -0.01351 0.01477 0.00395 -0.01248 0.01683 0.03682 -0.02979 0.00931 0.00891 0.02039 0.02504 0.04233 -0.13046 0.01956 -0.01171 -0.05036 -0.02703 -0.00426 0.00455 0.04315 -0.00935 0.02566 -0.00431 0.01036 0.00264 -0.00066 -0.08253 0.01487 -0.02171 -0.00252 0.02917 0.05226 0.00621 -0.05907 0.01059 0.02071 -0.02068 0.00288 -0.00922 -0.00277 0.00815 0.02464 -0.04205 -0.03168 -0.04410 0.00743 -0.10459 -0.00910 -0.04016 -0.02953 0.02242 -0.00113 -0.01054 -0.00209 0.09585 -0.00541 0.02839 -0.00690 0.04558 -0.00295 -0.03195 0.00213 -0.02321 0.13490 -0.06653 -0.02505 -0.02584 0.05927 0.03856 0.08900 0.02152 0.05217 0.13933 0.02638 -0.02211 -0.03496 0.00444 0.11759 0.09088 0.03349 0.04266 0.02853 -0.04951 0.11510 -0.09543 0.02923 0.06015 -0.02785 0.15253 -0.05657 0.85647 0.07374 0.26504 -0.24866 0.04504 0.40416 0.11738 0.19472 -0.42253 0.10113 0.50975 0.12774 0.04039 0.12019 -0.10934 0.35209 0.03097 -0.14107 0.14293 -0.08745 0.27330 -0.04447 0.52717 -0.02839 0.52446 0.00808 0.00173 -0.01067 0.00341 0.01758 0.00293 -0.00076 0.01124 -0.00091 -0.00441 -0.00348 0.00838 0.00789 -0.00061 0.00029 -0.00007 -0.00027 0.00209 -0.00093 0.00148 0.00183 -0.00034 -0.00155 -0.01305 -0.00025 -0.00078 0.00082 -0.00126 -0.00003 -0.00016 -0.00011 -0.00006 0.00014 0.00090 0.00003 -0.00020 -0.00187 -0.00048 0.00184 -0.00062 0.00221 0.00045 0.00013 -0.00003 0.00006 -0.00001 0.00014 -0.00006 0.00001 -0.00001 0.00002 -0.00003 0.00443 0.00568 0.00352 0.00524 -0.00378 0.00086 -0.00043 0.00153 -0.00545 -0.00580 0.00137 -0.00283 -0.00433 0.00032 -0.00062 0.00305 0.00466 0.00475 0.00150 -0.01236 0.00229 -0.01177 0.00379 0.00048 0.02984 0.01146 0.00362 0.07538 0.07460 -0.01523 0.00136 0.01903 0.00413 0.00055 0.03959 -0.02642 0.02441 0.01098 -0.05087 0.03516 -0.01017 -0.01586 0.08628 0.02555 -0.02382 0.04965 0.00287 -0.08791 0.08509 -0.04546 0.02893 -0.00746 0.04128 -0.01062 0.01087 0.01111 0.00131 0.00486 0.00124 0.01142 -0.00795 0.01190 0.00740 0.01710 -0.01548 -0.00351 0.02707 0.03670 -0.03283 -0.04365 0.05922 -0.12263 0.13882 0.10530 0.34954 -0.10810 0.09607 0.04544 -0.22725 -0.75905 0.01431 -0.00167 0.13299 -0.00233 0.15313 0.05573 -0.17373 0.20546 -0.11257 0.13959 -0.09321 0.05356 -0.05800 -0.05568 0.02994 0.11542 -0.06673 0.03750 -0.16360 -0.06591 0.25883 -0.19766 -0.41384 -0.11642 -0.70415 -0.14779 -0.03007 -0.24308 -0.31892 -0.36075 -0.12051 0.21402 -0.00416 -0.16075 0.13677 0.23179 0.44148 -0.20154 -0.02982 -0.25465 0.11313 -0.04000 -0.62487 0.08812 0.06540 -0.25707 -0.26897 -0.19024 -0.10647 0.06457 -0.51581 0.14692 -0.21751 -0.16542 0.64945 0.23273 -0.09944 -0.55053 0.96813 -0.73803 -0.22777 0.17946 -0.48139 0.79803 0.15183 -2.57156 0.35170 -0.30318 -0.59629 -0.00816 -0.32854 0.14075 0.36252 -0.25549 -0.06724 -0.12146 0.48292 0.01158 -0.00337 -0.51472 -0.00827 -0.51569 0.20439 0.15486 0.59321 0.30854 -0.47701 0.18778 0.44913 -0.31479 0.01738 0.27032 -0.03772 0.40355 0.40926 -0.65840 -0.72755 -1.55781 0.96751 -1.52016 -2.21026 0.61600 -0.47178 0.61054 -0.19835 -0.37065 -0.44543 1.25228 0.38333 0.28401 0.25973 0.16000 -0.27247 0.20023 -0.25128 -0.04467 -0.41660 0.13029 0.18061 0.64345 -0.25664 -0.10673 -0.58986 -0.67905 -0.14483 -0.56565 -0.32993 -0.15542 0.04959 -0.07164 -0.66178 0.05532 0.04346 0.09813 -0.03914 0.12307 -0.27082 -0.07385 0.17236 0.21229 0.37074 -0.18581 0.06467 -2.39309 -0.25687 -0.78151 0.67755 -0.11129 -0.92973 -0.19697 -0.48084 1.51526 -0.54012 -2.06714 -0.66893 -0.23646 -0.36369 0.37285 -1.35071 0.08605 0.57201 -0.36355 0.44250 -0.83645 0.14698 -1.64119 0.16824 -1.67232 0.05208 -0.00941 -0.05645 0.07001 -0.04430 -0.01808 0.00782 -0.09016 0.01115 0.05662 0.02524 -0.04369 -0.09075 0.01132 0.01293 -0.00203 0.00176 -0.03633 0.02571 -0.03206 -0.04134 0.00405 0.01671 0.02135 0.00037 0.01314 0.00739 -0.00328 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 0.0865 -0.0336 -0.0777 0.1211 -127.8495 -150.8442 -144.3333 0.0107 -0.0680 -10.4752 13.1595 -9.8352 -3.3243 0.0107 -0.0680 -10.4752 200.9795 -0.1754 -0.5236 5.8854 -0.0679 0.1333 41.5358 -0.2438 -0.0490 2.2075 -5760.5324 -4959.3238 -1820.8102 0.7036 0.3472 0.1634 -33.5978 -0.6336 -99.9936 -1965.7823 -1269.2900 -1191.4543 14.3450 -0.2994 -0.0419 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.2115999999998 AuxInfo=1/0/N:11,12,13,14,23,24,9,10,7,8,21,22,15,16,5,6,17,18,19,20,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:5.3,6.3,11.3,12.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:54OOO1O1CCCCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s7;s8;s5;s5;s6;s6;s1s9;s2s10;;s17;s1s3s17;s2s4s18;s17;s18;s21;s22s23;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2182851 0.1637003 0.1263341 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= 281 281 281 284 284 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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= 20910 NPrTT= 104790 LenC2= 18001 LenP2D= 54190. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 7.17D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 281 281 281 281 283 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1078.98699871851 -1078.95875183768 0.028246880831 -1079.36674079480 -0.407988957122 -1079.25892062975 0.107820165049 -1079.56272287875 -0.303802248995 -1079.61086074592 -0.048137867170 -1079.61187474535 -0.001013999431 -1079.61270142631 -0.000826680956 -1079.61274750331 -0.000046077002 -1079.61275587998 -0.000008376675 -1079.61261377925 0.000142100731 -1079.61262043339 -0.000006654137 -1079.61262016500 0.000000268390 -1079.61262049163 -0.000000326629 -1079.61262050165 -0.000000010023 -1079.61262050327 -0.000000001613 -1079.61262050344 -0.000000000171 -1079.61262050347 -0.000000000034 -1079.61262050 18 1.075729234394e+03 -6.877809878783e+03 2.542066238917e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292258 IEndB= 292258 NGot= 939524096 MDV= 939338779 LenX= 939338779 LenY= 939248338 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. 3.40332468e-02 -1.32371609e-02 -3.05796676e-02 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 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 1 1 1 1 0.015223632 0.012715848 0.015550847 0.012910830 -0.013190882 -0.014813167 -0.016985785 -0.033363639 -0.031745493 -0.008592594 0.018378890 0.019525248 -0.003366862 -0.005655623 0.005010966 -0.003410953 0.005624428 -0.004916714 -0.000497502 0.008160860 -0.001836229 -0.000585907 -0.008179210 0.001826234 0.006014297 -0.003197917 0.006193429 0.006792106 0.003375807 -0.006539086 -0.000589327 0.003406173 -0.004018685 0.003617267 0.003278446 0.001950943 -0.000512135 -0.003425941 0.003911537 0.003559084 -0.003295358 -0.001962523 -0.031666392 0.010149240 -0.019047054 -0.024844370 -0.008253642 0.016151382 -0.003456010 0.000450616 -0.008710839 0.007843346 -0.000760560 0.001136151 0.025999624 0.011048938 0.024464707 -0.001130775 0.002380373 -0.002175870 0.005052711 -0.002917212 -0.010049692 0.006499495 0.003089189 0.009987383 0.009082520 -0.000813037 -0.006535302 0.009062438 0.000772577 0.006592201 0.005772385 0.005581293 -0.003279411 0.005778900 -0.005576434 0.003266182 0.005622588 -0.001253401 0.002713386 -0.006362772 -0.006217305 0.003685359 0.005630449 0.001239567 -0.002656765 -0.006382615 0.006219603 -0.003678125 -0.005944008 -0.000439587 -0.004423555 0.003573391 0.005097219 -0.004308750 -0.005864344 0.000554917 0.004459134 0.003528759 -0.005150113 0.004318171 -0.004227959 -0.006169620 0.001815029 -0.000949729 -0.000301496 -0.007819585 -0.003732156 0.005223998 0.002334958 -0.004337168 -0.005513521 0.002439767 -0.003594263 0.005762469 0.002533336 0.005657835 -0.001107500 0.004257899 -0.004268528 0.006197090 -0.001809447 -0.000934677 0.000283707 0.007876034 -0.003727351 -0.005215623 -0.002321178 -0.004366255 0.005529757 -0.002447075 -0.003580500 -0.005756044 -0.002544998 0.005687652 0.001105002 -0.004285328 0.001274608 -0.004961406 -0.006713771 -0.003366136 -0.007091529 0.000545605 0.001314271 0.005055869 0.006660590 -0.003303211 0.007139409 -0.000444959 -0.002478985 -0.001029082 -0.005213224 -0.002665791 0.001007089 0.005120351 0.005138752 -0.000263878 -0.003377068 0.005088117 0.000271187 0.003347068 0.033363639 0.008311681 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1079.63533305179 -1079.63534213271 -0.000009080922 -1079.63534213263 0.000000000083 -1079.63534214984 -0.000000017210 -1079.63534215880 -0.000000008958 -1079.63534216036 -0.000000001570 -1079.63534216050 -0.000000000137 -1079.63534216047 0.000000000028 -1079.63534216 8 1.074142662325e+03 -6.817832396257e+03 2.513183676420e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292258 IEndB= 292258 NGot= 939524096 MDV= 939338779 LenX= 939338779 LenY= 939248338 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 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 -18.804664 -18.804643 -18.760343 -18.760339 -10.031409 -10.031382 -9.953264 -9.953262 -9.940911 -9.940629 -9.925954 -9.925671 -9.925154 -9.925145 -9.899731 -9.899723 -9.898412 -9.898395 -9.887481 -9.887460 -9.878970 -9.878957 -9.875456 -9.875438 -1.008927 -1.004438 -0.929778 -0.928840 -0.801960 -0.738729 -0.736517 -0.718273 -0.708811 -0.694602 -0.691585 -0.629653 -0.622588 -0.608571 -0.608524 -0.593548 -0.577765 -0.545896 -0.544321 -0.518863 -0.508029 -0.498274 -0.493717 -0.487820 -0.455398 -0.443054 -0.429801 -0.426475 -0.414983 -0.409729 -0.409096 -0.406810 -0.398112 -0.397465 -0.386983 -0.386559 -0.377488 -0.377239 -0.364312 -0.361569 -0.360608 -0.350146 -0.346141 -0.337688 -0.333415 -0.331979 -0.331011 -0.327342 -0.326002 -0.313275 -0.310087 -0.308267 -0.303151 -0.297018 -0.296365 -0.276569 -0.275835 -0.274979 -0.274112 -0.271513 -0.269209 -0.260698 -0.249996 -0.248756 -0.246291 -0.228017 -0.223323 -0.091866 -0.067533 -0.027900 -0.011383 0.044023 0.058665 0.067854 0.076060 0.086829 0.090639 0.091051 0.097267 0.098011 0.111423 0.115780 0.118308 0.119699 0.122685 0.124699 0.129904 0.135734 0.136123 0.140795 0.141596 0.150917 0.151839 0.153261 0.158522 0.159757 0.165181 0.168670 0.173031 0.173959 0.183204 0.184794 0.186902 0.188570 0.190194 0.199836 0.200094 0.204614 0.205233 0.212996 0.214039 0.214555 0.221235 0.227615 0.227878 0.233123 0.235031 0.243165 0.250660 0.254326 0.266704 0.270393 0.278633 0.282103 0.285707 0.286706 0.293852 0.295847 0.298103 0.300497 0.301947 0.303120 0.313596 0.322145 0.326499 0.328929 0.330321 0.335699 0.340274 0.346315 0.347215 0.348626 0.356439 0.357060 0.360452 0.361557 0.371896 0.380537 0.383475 0.384273 0.394832 0.401998 0.402158 0.408072 0.422047 0.424781 0.430538 0.433174 0.438950 0.444857 0.451552 0.460899 0.466928 0.467455 0.474296 0.474445 0.496466 0.503048 0.504576 0.515680 0.518133 0.522918 0.534224 0.540169 0.545182 0.565362 0.568386 0.568913 0.591937 0.603337 0.625072 0.625214 0.661438 0.662387 0.672912 0.712946 0.718992 0.731225 0.746360 0.757302 0.771339 0.791423 0.812121 0.846972 0.855025 0.869823 0.874244 0.896390 0.897078 0.908884 0.933417 0.935231 0.944036 0.953029 0.956624 0.963169 0.967194 0.986555 1.006737 1.010419 1.021812 1.024163 1.033086 1.047103 1.052513 1.055860 1.062009 1.070432 1.075131 1.084145 1.092389 1.095426 1.108181 1.110994 1.119361 1.124933 1.138354 1.145213 1.163157 1.180516 1.183388 1.188220 1.194390 1.215432 1.231507 1.238274 1.273092 1.281212 1.286419 1.295560 1.315148 1.316993 1.323407 1.363125 1.414554 1.458150 1.478148 1.479357 1.699902 1.704622 1.751351 1.840014 22.279987 22.476014 22.482084 22.482171 22.552666 22.552724 22.557809 22.566367 22.593598 22.626724 22.635729 22.642149 22.643809 22.666104 22.670610 22.672026 22.685696 22.692593 22.703408 22.770544 41.507950 41.519350 41.551967 41.581548 29.115338 29.115396 29.116943 29.116948 15.953851 15.956877 15.958437 15.958537 15.952544 15.952862 15.955530 15.955317 15.954850 15.954256 15.956949 15.956956 15.960090 15.960092 15.957527 15.957592 15.957234 15.957235 15.957056 15.957056 2.459201 2.507455 2.807203 2.812928 1.529597 1.391397 1.378749 1.549900 1.602461 1.523683 1.526308 1.606469 1.562191 1.338109 1.336211 1.578811 1.529800 1.501306 1.555721 1.434494 1.606576 1.209315 1.250322 1.487097 1.556919 1.395430 1.311885 1.167554 1.222720 1.422308 1.155381 1.492487 1.999060 1.371564 1.214477 1.227869 1.401514 1.269298 1.296281 1.264317 1.115225 1.269657 1.307488 1.318214 1.241830 1.057604 1.053385 1.423510 1.414965 1.539240 1.448650 1.333735 1.456921 1.571071 1.390293 1.351258 1.169393 1.269659 1.321483 1.435391 1.266503 2.155952 1.671147 1.423710 2.053572 2.238285 2.323348 1.865383 1.702184 2.059146 2.025034 2.010182 1.683111 1.262971 1.630581 0.975417 1.165624 1.655240 1.458145 1.180418 1.017301 1.020232 1.166825 1.163622 1.293450 1.130409 1.100881 1.201592 1.196763 1.231812 0.866349 1.241823 1.087936 1.093105 1.296188 1.197162 1.788678 1.681408 1.226938 1.371695 1.446912 1.118828 1.105719 1.355695 1.476061 1.246573 1.410839 1.065103 1.112506 1.436667 1.349448 1.345407 1.417499 1.346856 1.441651 1.543802 1.624361 1.600346 1.395510 1.557143 1.695451 1.470936 1.648295 1.653154 1.399934 1.731592 1.628333 1.793149 1.457886 1.707586 1.483927 1.608832 1.509034 1.551497 1.529173 1.489619 1.679683 1.495868 1.475014 1.564076 1.345926 1.771361 1.355636 1.786225 1.597929 2.037323 1.691548 1.565162 1.460434 1.675416 1.645509 1.686728 1.935862 1.933606 2.100229 2.311022 2.158458 2.290903 2.234830 2.273941 2.031135 2.141530 2.198297 1.779074 2.578634 2.474974 2.044466 2.472605 2.343092 2.172031 2.065115 2.267398 2.251662 1.934412 1.872732 1.910825 2.499867 2.002243 2.221871 2.894101 2.157543 2.422414 2.196609 2.447245 2.534879 1.958998 2.455385 1.929326 2.438582 2.384014 2.609524 2.308958 2.404637 2.876921 2.807689 2.723233 2.941322 2.929108 2.923508 2.922242 2.853251 2.862918 2.933230 2.901575 3.099773 3.128551 2.884244 2.975349 3.009653 2.975666 2.891535 2.984463 2.832960 2.590759 2.830829 2.807067 2.791816 2.765747 2.900438 2.659345 2.936702 2.703930 2.823263 2.673755 2.620193 2.593988 2.631699 2.615598 2.864381 2.692202 2.702955 2.689543 2.628826 2.945575 3.037561 2.811410 2.640982 2.627645 2.710275 2.820140 2.815399 2.910295 2.947354 2.884215 2.912946 2.899610 2.954704 2.944290 5.033168 5.240845 5.039091 5.462762 57.409332 57.413845 57.413990 57.409511 57.406922 57.405895 57.400777 57.404944 57.399419 57.399228 57.396828 57.398851 57.397454 57.391081 57.384115 57.386047 57.395730 57.375454 57.376748 57.383763 105.849191 105.848127 105.842397 105.837275 1.074142662325D+03 PT11673S 2017-04-16T22:47:28.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13230 0.85932 0.94772 0.88034 1.07081 1.16357 1.22716 0.20669 0.32022 0.41581 1.13231 0.85932 0.94718 0.88362 1.06663 1.16454 1.22487 0.21197 0.32472 0.41857 1.13248 0.85917 0.97424 0.85332 1.23951 1.10061 1.05737 0.40273 0.27502 0.31411 1.13250 0.85915 0.97436 0.86129 1.23550 1.09987 1.05152 0.40602 0.28513 0.31796 1.17431 0.81416 0.72569 0.52987 0.87175 0.88542 0.86651 0.04192 0.11343 0.00276 1.17431 0.81416 0.72568 0.52989 0.87185 0.88544 0.86641 0.04231 0.11335 0.00272 1.17426 0.81417 0.72451 0.62148 0.92665 0.88156 0.86895 0.18878 0.09197 0.07252 1.17426 0.81417 0.72458 0.62110 0.92646 0.88153 0.86904 0.18835 0.09192 0.07307 1.17423 0.81416 0.72412 0.61720 0.91887 0.87625 0.89425 0.17563 0.12121 0.11271 1.17423 0.81416 0.72423 0.61709 0.91867 0.87657 0.89419 0.17486 0.12077 0.11298 1.17423 0.81431 0.72676 0.68435 0.88447 0.92104 0.91601 0.15644 0.23527 0.21892 1.17423 0.81427 0.72651 0.68622 0.92561 0.91926 0.87458 0.24133 0.22594 0.13725 1.17423 0.81431 0.72676 0.68435 0.88446 0.92108 0.91603 0.15651 0.23519 0.21878 1.17423 0.81427 0.72653 0.68613 0.92551 0.91930 0.87469 0.24106 0.22616 0.13730 1.17431 0.81410 0.74459 0.61660 0.75561 0.95593 0.91534 0.04818 0.11651 0.15916 1.17432 0.81410 0.74514 0.61781 0.75138 0.95476 0.91387 0.04904 0.11517 0.15868 1.17426 0.81372 0.75739 0.42650 0.92002 0.80164 0.92061 -0.05228 0.19766 -0.15818 1.17423 0.81372 0.75830 0.40996 0.92481 0.80781 0.92426 -0.05893 0.19896 -0.16417 1.17447 0.81372 0.80047 0.25767 0.87554 0.81294 0.81204 0.10049 0.08027 0.14471 1.17449 0.81369 0.80160 0.25704 0.87668 0.80849 0.81161 0.09638 0.08057 0.14698 1.17435 0.81397 0.75451 0.53823 0.91961 0.75953 0.95430 0.02549 0.23131 0.21759 1.17435 0.81396 0.75475 0.53791 0.91924 0.75856 0.95446 0.02797 0.23006 0.21753 1.17438 0.81411 0.75767 0.50885 0.94331 0.75448 0.92633 0.11312 0.23160 0.00413 1.17438 0.81411 0.75750 0.50896 0.94329 0.75539 0.92613 0.11216 0.23187 0.00380 0.52201 0.27370 0.52201 0.27365 0.51617 0.22909 0.51918 0.31791 0.51629 0.22975 0.51919 0.31784 0.51825 0.26757 0.51639 0.26981 0.51806 0.26748 0.51635 0.26980 0.51481 0.27783 0.51834 0.26216 0.51522 0.26884 0.51506 0.28181 0.51614 0.27292 0.51472 0.25313 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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 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13241 0.85926 0.95040 0.90590 1.04239 1.16154 1.20997 0.23241 0.35988 0.41670 1.13241 0.85926 0.95043 0.90583 1.04298 1.16090 1.20999 0.23306 0.35904 0.41674 1.13253 0.85914 0.97496 0.86533 1.24108 1.08612 1.04702 0.42916 0.32394 0.28918 1.13253 0.85914 0.97496 0.86534 1.24030 1.08671 1.04726 0.42885 0.32367 0.28957 1.17436 0.81418 0.72443 0.54717 0.87084 0.87429 0.85551 0.05863 0.10612 -0.00403 1.17436 0.81418 0.72443 0.54717 0.87092 0.87423 0.85549 0.05880 0.10598 -0.00407 1.17431 0.81418 0.72361 0.63304 0.91340 0.87542 0.86545 0.16308 0.09624 0.08791 1.17431 0.81418 0.72361 0.63302 0.91335 0.87541 0.86551 0.16305 0.09611 0.08800 1.17427 0.81419 0.72366 0.62869 0.91070 0.87280 0.88681 0.16537 0.11793 0.12099 1.17427 0.81419 0.72366 0.62872 0.91073 0.87275 0.88683 0.16548 0.11782 0.12104 1.17427 0.81434 0.72526 0.69416 0.87876 0.91433 0.90675 0.16516 0.22948 0.21388 1.17427 0.81430 0.72480 0.69901 0.91744 0.91393 0.86749 0.23685 0.22837 0.14030 1.17427 0.81434 0.72526 0.69416 0.87880 0.91432 0.90672 0.16526 0.22945 0.21381 1.17427 0.81430 0.72480 0.69901 0.91741 0.91394 0.86752 0.23678 0.22841 0.14032 1.17444 0.81407 0.74535 0.65281 0.74291 0.94476 0.88721 0.06941 0.12044 0.14039 1.17444 0.81407 0.74536 0.65277 0.74316 0.94476 0.88696 0.06965 0.12026 0.14028 1.17433 0.81377 0.75323 0.48412 0.90661 0.79545 0.90590 -0.05435 0.18332 -0.15340 1.17433 0.81377 0.75325 0.48398 0.90665 0.79538 0.90587 -0.05462 0.18315 -0.15354 1.17459 0.81375 0.80055 0.28505 0.84692 0.77941 0.82492 0.08317 0.10188 0.11893 1.17459 0.81375 0.80055 0.28517 0.84677 0.77967 0.82483 0.08350 0.10149 0.11903 1.17440 0.81398 0.75512 0.55984 0.90920 0.75557 0.94274 0.03205 0.22280 0.20623 1.17440 0.81398 0.75511 0.55982 0.90919 0.75566 0.94271 0.03202 0.22286 0.20633 1.17442 0.81414 0.75778 0.52503 0.93711 0.75873 0.90592 0.11061 0.22104 0.01592 1.17442 0.81414 0.75779 0.52502 0.93712 0.75869 0.90590 0.11073 0.22108 0.01582 0.51604 0.28831 0.51603 0.28832 0.51328 0.25178 0.51234 0.32499 0.51328 0.25187 0.51234 0.32499 0.51208 0.28227 0.51078 0.27795 0.51208 0.28226 0.51078 0.27794 0.50993 0.28747 0.51342 0.26906 0.51104 0.27476 0.51023 0.29056 0.51139 0.27714 0.51039 0.26032 0.50993 0.28746 0.51342 0.26905 0.51104 0.27476 0.51023 0.29056 0.51139 0.27713 0.51039 0.26035 0.51222 0.25043 0.51407 0.25529 0.51224 0.25052 0.51406 0.25524 0.51172 0.22101 0.51173 0.22108 0.51477 0.24668 0.51477 0.24668 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 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 H H H H -0.270848 -0.270648 -0.248475 -0.248341 -0.021496 -0.021492 -0.346645 -0.346552 -0.415394 -0.415491 -0.716372 -0.716760 -0.716369 -0.716753 -0.291798 -0.291703 0.191017 0.191768 0.170825 0.170646 -0.371937 -0.372090 -0.220709 -0.220712 0.195652 0.195641 0.234949 0.162673 0.234853 0.162674 0.205649 0.211270 0.205658 0.211276 0.202599 0.217515 0.214198 0.199205 0.211464 0.229292 0.202602 0.217526 0.214199 0.199212 0.211477 0.229258 0.237348 0.230637 0.237241 0.230701 0.267272 0.267187 0.238551 0.238547 0.00000 -1.18582574e-01 -1.06642123e-03 1.68343343e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3014 -0.0027 0.0043 0.3014 -125.2553 -149.2144 -148.9746 0.0123 0.0032 -9.8904 15.8928 -8.0663 -7.8265 0.0123 0.0032 -9.8904 200.3282 -0.1944 0.1051 -0.1133 0.0763 -0.0746 25.3863 -0.0308 -0.0312 2.2125 -6105.7070 -4615.9989 -2016.1255 0.2399 1.5388 -0.6086 -51.4371 1.9584 -143.8541 -1976.6651 -1385.2806 -1151.1564 25.8611 0.6584 -0.1170 0 -1079.6353422 4.318E-9 2.534E-5 11.8158996,-5.997078,-5.8188217,0.0091699,0.0023595,-7.3532674 C01 [X(C20H30O4)] -0.1185826 -0.0010664 0.0016834 @ -0.000004296 0.000061749 0.000014489 -0.000047233 -0.000078003 -0.000019116 0.000017117 0.000045085 0.000050080 -0.000002404 0.000014758 0.000024305 -0.000003824 -0.000000299 -0.000003460 -0.000001549 0.000001633 0.000000936 0.000018723 -0.000016353 -0.000005691 0.000013948 0.000019587 0.000000822 0.000005891 0.000018799 0.000015441 0.000006066 -0.000024444 -0.000004977 0.000004939 -0.000016790 0.000010269 -0.000007489 0.000001624 -0.000012118 0.000003367 0.000016478 -0.000008262 -0.000007755 -0.000000772 0.000012784 0.000013469 -0.000031546 -0.000021186 0.000033417 0.000031923 0.000012549 0.000091248 -0.000009467 -0.000075364 0.000040748 0.000014427 0.000098929 -0.000048826 -0.000102610 -0.000097192 0.000029660 0.000051505 0.000006308 -0.000095233 -0.000012947 0.000025107 -0.000079688 0.000013389 -0.000028869 0.000023231 0.000023057 0.000032397 0.000020807 -0.000021796 -0.000030843 0.000005231 0.000004352 -0.000003115 0.000005557 -0.000004585 0.000003021 0.000004410 0.000001169 0.000004000 -0.000017390 -0.000006527 0.000002622 0.000006699 -0.000000078 -0.000002550 -0.000016594 0.000004098 -0.000002715 -0.000012339 -0.000011301 -0.000005419 0.000002532 0.000007499 0.000005613 -0.000013987 0.000009546 0.000004506 0.000000574 -0.000007711 -0.000006457 -0.000000537 -0.000003923 0.000003152 0.000003753 0.000000258 -0.000020179 -0.000003142 0.000015928 0.000000518 -0.000002766 -0.000007374 0.000000637 -0.000003414 0.000011258 -0.000004714 0.000010024 -0.000003548 0.000004187 -0.000000338 0.000003736 -0.000003792 0.000004715 0.000000954 0.000019879 -0.000003267 -0.000015704 -0.000000327 -0.000002106 0.000007329 -0.000001172 -0.000003694 -0.000011494 0.000004842 0.000009302 0.000002528 -0.000004701 0.000005109 0.000009906 0.000005740 -0.000007825 -0.000009661 0.000009044 0.000000413 -0.000003362 -0.000005784 -0.000011551 0.000006956 -0.000005989 0.000001191 0.000006943 -0.000006102 0.000001902 -0.000005141 0.000007278 0.000007384 -0.000012825 0.000006339 0.000005821 0.000011785 -0.000005702 304.2115999999998 AuxInfo=1/0/N:11,12,13,14,23,24,9,10,7,8,21,22,15,16,5,6,17,18,19,20,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:5.3,6.3,11.3,12.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:54OOO1O1CCCCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s7;s8;s5;s5;s6;s6;s1s9;s2s10;;s17;s1s3s17;s2s4s18;s17;s18;s21;s22s23;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000008970 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C20H30O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 304.2115999999998 0 1 AuxInfo=1/0/N:11,12,13,14,23,24,9,10,7,8,21,22,15,16,5,6,17,18,19,20,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:5.3,6.3,11.3,12.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:54OOO1O1CCCCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s7;s8;s5;s5;s6;s6;s1s9;s2s10;;s17;s1s3s17;s2s4s18;s17;s18;s21;s22s23;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11301.inp" -scrdir="/scratch/" chk=000008970-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000008970 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 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 1 1 1 1 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 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 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 (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| 0.000131 0.000036 0.074518 0.023486 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.769547e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2150.8707417323 300 696 300 91 91 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 54 54 54 1.00e+00 60 F C20H30O4 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 0 304.2115999999998 AuxInfo=1/0/N:11,12,13,14,23,24,9,10,7,8,21,22,15,16,5,6,17,18,19,20,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:5.3,6.3,11.3,12.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:54OOO1O1CCCCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s7;s8;s5;s5;s6;s6;s1s9;s2s10;;s17;s1s3s17;s2s4s18;s17;s18;s21;s22s23;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2182851 0.1637003 0.1263341 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= 20910 NPrTT= 104790 LenC2= 18001 LenP2D= 54190. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 7.17D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 281 281 281 282 283 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1079.04001008695 -1078.94381005322 0.096200033732 -1079.34781412917 -0.404004075954 -1079.26924359876 0.078570530413 -1079.56846234229 -0.299218743531 -1079.63361281298 -0.065150470694 -1079.63458087376 -0.000968060777 -1079.63484920657 -0.000268332810 -1079.63488016645 -0.000030959883 -1079.63534149168 -0.000461325232 -1079.63534444852 -0.000002956832 -1079.63534241285 0.000002035669 -1079.63534744063 -0.000005027782 -1079.63534752624 -0.000000085608 -1079.63534752733 -0.000000001095 -1079.63534752774 -0.000000000407 -1079.63534752781 -0.000000000071 -1079.63534752792 -0.000000000108 -1079.63534753 18 1.074142679610e+03 -6.817832547923e+03 2.513183779052e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 292762 IEndB= 292762 NGot= 402653184 MDV= 402467363 LenX= 402467363 LenY= 402376922 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= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 402652340 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= 750000000 NMat= 165 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= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 1.90D-14 1.00D-09 XBig12= 3.71D+02 8.49D+00. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 1.90D-14 1.00D-09 XBig12= 1.57D+02 3.17D+00. 162 vectors produced by pass 2 Test12= 1.90D-14 1.00D-09 XBig12= 4.30D-01 7.13D-02. 162 vectors produced by pass 3 Test12= 1.90D-14 1.00D-09 XBig12= 1.66D-04 1.10D-03. 80 vectors produced by pass 4 Test12= 1.90D-14 1.00D-09 XBig12= 1.21D-08 9.09D-06. 4 vectors produced by pass 5 Test12= 1.90D-14 1.00D-09 XBig12= 1.55D-12 1.58D-07. 3 vectors produced by pass 6 Test12= 1.90D-14 1.00D-09 XBig12= 1.50D-15 3.73D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 735 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 230.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 277.475 0.001 195.152 -0.004 20.107 217.794 437.810 0.035 324.132 0.008 72.701 403.498 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11541S 2017-04-17T06:17:15.000+02:00 -18.80465 -18.80463 -18.76034 -18.76034 -10.03141 -10.03138 -9.95326 -9.95326 -9.94091 -9.94063 -9.92596 -9.92567 -9.92516 -9.92515 -9.89973 -9.89972 -9.89841 -9.89840 -9.88748 -9.88746 -9.87897 -9.87896 -9.87546 -9.87544 -1.00893 -1.00444 -0.92978 -0.92884 -0.80196 -0.73873 -0.73652 -0.71827 -0.70881 -0.69460 -0.69158 -0.62965 -0.62259 -0.60857 -0.60853 -0.59355 -0.57777 -0.54590 -0.54432 -0.51886 -0.50803 -0.49827 -0.49372 -0.48782 -0.45540 -0.44305 -0.42980 -0.42647 -0.41498 -0.40973 -0.40910 -0.40681 -0.39811 -0.39746 -0.38698 -0.38656 -0.37749 -0.37724 -0.36431 -0.36157 -0.36061 -0.35015 -0.34614 -0.33769 -0.33342 -0.33198 -0.33101 -0.32734 -0.32600 -0.31327 -0.31009 -0.30827 -0.30315 -0.29702 -0.29636 -0.27657 -0.27583 -0.27498 -0.27411 -0.27151 -0.26921 -0.26069 -0.25000 -0.24876 -0.24629 -0.22802 -0.22332 -0.09187 -0.06753 -0.02790 -0.01139 0.04404 0.05867 0.06786 0.07606 0.08684 0.09064 0.09105 0.09727 0.09801 0.11142 0.11578 0.11831 0.11970 0.12268 0.12470 0.12991 0.13573 0.13612 0.14079 0.14160 0.15092 0.15184 0.15326 0.15852 0.15976 0.16518 0.16867 0.17303 0.17396 0.18321 0.18479 0.18691 0.18857 0.19019 0.19983 0.20009 0.20462 0.20524 0.21299 0.21404 0.21455 0.22124 0.22762 0.22788 0.23312 0.23504 0.24317 0.25066 0.25433 0.26670 0.27040 0.27863 0.28210 0.28571 0.28670 0.29385 0.29585 0.29812 0.30050 0.30194 0.30312 0.31361 0.32215 0.32650 0.32893 0.33032 0.33570 0.34027 0.34631 0.34722 0.34862 0.35644 0.35705 0.36045 0.36156 0.37189 0.38053 0.38347 0.38427 0.39482 0.40201 0.40215 0.40807 0.42205 0.42479 0.43054 0.43319 0.43895 0.44485 0.45155 0.46089 0.46693 0.46745 0.47430 0.47445 0.49647 0.50305 0.50458 0.51568 0.51814 0.52292 0.53424 0.54018 0.54519 0.56536 0.56839 0.56892 0.59193 0.60334 0.62508 0.62520 0.66147 0.66238 0.67291 0.71294 0.71899 0.73123 0.74636 0.75731 0.77134 0.79142 0.81212 0.84698 0.85503 0.86982 0.87424 0.89639 0.89708 0.90889 0.93343 0.93523 0.94403 0.95303 0.95662 0.96316 0.96719 0.98656 1.00672 1.01043 1.02180 1.02416 1.03307 1.04710 1.05251 1.05586 1.06200 1.07043 1.07513 1.08414 1.09239 1.09543 1.10818 1.11099 1.11936 1.12493 1.13835 1.14522 1.16315 1.18052 1.18339 1.18822 1.19439 1.21541 1.23151 1.23827 1.27309 1.28121 1.28642 1.29555 1.31515 1.31699 1.32341 1.36313 1.41456 1.45814 1.47815 1.47936 1.69990 1.70462 1.75135 1.84003 22.27999 22.47602 22.48209 22.48217 22.55267 22.55272 22.55781 22.56637 22.59360 22.62673 22.63573 22.64215 22.64381 22.66610 22.67061 22.67203 22.68569 22.69260 22.70341 22.77054 41.50796 41.51935 41.55197 41.58155 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 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 H H H H -0.270866 -0.270665 -0.248462 -0.248328 -0.021512 -0.021506 -0.346548 -0.346461 -0.415427 -0.415520 -0.716458 -0.716764 -0.716454 -0.716755 -0.291745 -0.291653 0.191028 0.191777 0.170818 0.170640 -0.371963 -0.372114 -0.220713 -0.220715 0.195666 0.195654 0.234913 0.162656 0.234817 0.162660 0.205651 0.211269 0.205660 0.211274 0.202626 0.217533 0.214211 0.199206 0.211465 0.229297 0.202629 0.217543 0.214212 0.199212 0.211479 0.229262 0.237344 0.230621 0.237236 0.230687 0.267282 0.267196 0.238555 0.238550 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 O O O O C C C C C C C C C C C C C C C C C C C C -0.270866 -0.270665 -0.248462 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