Gaussian 09 GINC-KIMIK2034 CBGUSER 000170580 EM64L-G09RevD.01 6-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 422.26159999999976 0 1 AuxInfo=1/0/N:30,24,25,26,23,21,19,28,18,27,20,17,29,22,16,15,14,13,12,11,9,5,8,10,6,7,3,2,4,1/CRV:8.3,9.3,11.3,12.3,13.3,14.3,15.3,21.1,22.1,24.1,26.1,27.1/rA:53SOO1OO1OO1OO1O1NNNCCC3C3C3CC3CC3CCCCCC3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s2s12;s1s11s14;s3s11s14;s11;s17;s1s18;s5s12;s4s18;s6s7s17;s20;s2;s23;s25;s13s26;s4s9;s8s10s27;s28;s15;s12;s19;s19;s21;s21;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s6;s13;s13;s30;s30;s30;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20951.inp" -scrdir="/scratch/" chk=000170580.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 000170580 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 32 16 16 16 16 16 16 16 16 16 14 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 4 5 6 6 7 8 8 9 10 11 11 11 12 12 12 13 13 13 14 14 15 17 17 18 18 19 19 20 21 21 23 23 23 24 24 24 25 25 25 26 26 26 27 27 28 30 30 30 15 19 14 24 16 21 28 20 22 47 22 29 53 28 29 15 16 17 14 20 32 27 48 49 15 16 31 18 22 19 21 33 34 23 35 36 25 37 38 39 40 41 26 42 43 27 44 45 29 46 30 50 51 52 1.8073 1.825 1.4416 1.4195 1.2089 1.4119 1.3718 1.2282 1.3476 0.981 1.2145 1.3596 0.9809 1.2237 1.2243 1.4516 1.3509 1.3578 1.4735 1.3894 1.0172 1.4626 1.0194 1.0193 1.5444 1.5553 1.0965 1.3544 1.4703 1.527 1.51 1.0954 1.0952 1.5196 1.0972 1.0942 1.5295 1.0969 1.0968 1.0938 1.0932 1.0933 1.5368 1.0965 1.0967 1.5368 1.098 1.0973 1.5185 1.0968 1.4986 1.0929 1.0938 1.0928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 14 21 22 29 15 15 16 14 14 20 27 27 48 2 2 2 12 12 15 1 1 1 11 11 14 3 3 11 11 11 18 17 17 19 1 1 1 18 18 33 5 5 12 4 4 4 18 18 35 6 6 7 20 20 20 25 25 37 2 2 2 39 39 40 23 23 23 26 26 42 25 25 25 27 27 44 13 13 13 26 26 29 4 4 9 8 8 10 28 28 28 50 50 51 1 2 4 6 8 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 30 30 30 30 30 30 19 24 28 47 53 16 17 17 20 32 32 48 49 49 12 15 16 15 16 16 11 14 31 14 31 31 11 14 14 18 22 22 19 21 21 18 33 34 33 34 34 12 23 23 18 35 36 35 36 36 7 17 17 25 37 38 37 38 38 39 40 41 40 41 41 26 42 43 42 43 43 27 44 45 44 45 45 26 29 46 29 46 46 9 30 30 10 27 27 50 51 52 51 52 52 93.4819 115.4561 116.1696 112.1079 111.8479 97.1177 123.7823 139.0999 122.5068 119.5811 117.9016 109.6665 109.526 106.2253 113.5615 118.2657 111.969 112.3551 112.1817 85.3882 108.6219 116.3898 114.7334 86.4438 112.3876 114.6854 134.1142 136.1438 89.5964 121.4639 116.9873 121.4845 123.3828 124.6088 112.0042 114.5151 108.6658 106.1457 109.6061 109.8507 107.8135 124.6595 123.5027 111.8273 109.3437 109.8842 108.5253 109.1704 112.1587 107.7305 126.3266 109.3747 124.2986 113.6445 107.9703 107.9497 109.6959 109.6607 107.7356 110.7243 110.6296 108.3235 110.0591 108.5318 108.5006 112.097 108.8774 109.2474 110.029 109.8064 106.6259 114.837 108.7552 108.6699 108.5958 109.4256 106.2094 112.7912 108.1152 107.6043 112.1776 108.9088 106.9861 125.6864 110.2593 124.0543 122.578 111.976 125.4458 109.7704 109.3964 109.7738 108.6215 110.6474 108.6005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 19 15 15 15 24 24 24 14 14 14 28 28 28 21 21 47 47 53 53 16 16 16 17 17 17 15 15 17 17 15 15 16 16 20 20 20 32 32 32 14 14 32 32 48 48 48 49 49 49 2 2 2 12 12 12 16 16 16 2 2 12 12 15 15 11 11 22 22 11 11 18 18 17 17 17 21 21 21 17 17 17 19 19 19 5 5 5 12 12 12 20 20 20 37 37 37 38 38 38 23 23 23 42 42 42 43 43 43 25 25 25 44 44 44 45 45 45 13 13 26 26 46 46 4 4 4 9 9 9 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 6 6 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 15 15 15 19 19 19 14 14 14 24 24 24 21 21 21 28 28 22 22 29 29 15 15 15 15 15 15 16 16 16 16 17 17 17 17 14 14 14 14 14 14 20 20 20 20 27 27 27 27 27 27 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 22 22 22 22 19 19 19 19 19 19 21 21 21 21 21 21 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 29 29 29 29 29 29 30 30 30 30 30 30 11 14 31 18 33 34 12 15 16 39 40 41 18 35 36 9 30 7 17 10 27 1 14 31 1 14 31 3 14 3 14 18 22 18 22 2 15 16 2 15 16 5 23 5 23 26 29 46 26 29 46 1 11 31 1 11 31 1 11 31 3 11 3 11 3 11 19 21 19 21 6 7 6 7 1 33 34 1 33 34 4 35 36 4 35 36 25 37 38 25 37 38 26 42 43 26 42 43 26 42 43 27 44 45 27 44 45 27 44 45 13 29 46 13 29 46 13 29 46 8 10 8 10 8 10 50 51 52 50 51 52 60.99 156.3909 -65.7175 -46.692 76.2187 -168.0621 71.6807 -63.1963 -159.9994 -57.6317 64.6634 -176.5309 -179.9927 60.2016 -57.3625 -0.0067 179.9772 0.0084 179.9984 0.0291 -179.8197 126.3314 9.6522 -105.622 -53.5987 -170.2778 74.4479 174.4455 -9.5654 -5.6433 170.3459 14.7681 -168.1067 -165.126 11.9993 68.2082 -154.234 -60.0023 -110.5878 26.97 121.2017 -0.0001 -178.8563 178.8151 -0.0411 -172.3534 63.0176 -52.2142 -56.1491 179.2219 63.99 130.114 -120.8405 -7.7976 -5.2717 103.7738 -143.1833 -117.3812 -8.3357 104.7072 -56.5416 127.6149 72.5053 -103.3383 -175.2112 8.9452 4.5781 -176.2236 -172.4179 6.7805 62.8906 -117.1192 -119.9848 60.0054 18.9628 -103.4388 138.276 -160.3255 77.2728 -41.0124 120.3236 -119.4327 -0.1108 -60.3984 59.8453 179.1673 1.129 -120.7944 122.993 -179.9992 58.0773 -58.1353 179.645 -58.3844 57.6991 -59.3942 62.5764 178.6599 58.7362 -179.2932 -63.2097 177.4692 55.5813 -59.627 56.1587 -65.7292 179.0624 -60.9049 177.2072 61.9988 -59.5957 62.7813 -178.9823 62.3787 -175.2444 -57.008 177.907 -59.7161 58.5203 -175.0683 5.0881 59.9374 -119.9062 -59.4318 120.7246 -61.1238 179.7794 60.7062 118.8604 -0.2364 -119.3095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 290 318 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 53 53 53 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= 26565 NPrTT= 135119 LenC2= 19273 LenP2D= 57026. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 354 RedAO= T EigKep= 9.92D-04 NBF= 354 NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 354 Using GEDIIS/GDIIS optimizer. local minimum Step number 43 out of a maximum of 290 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00021 0.00059 0.00207 0.00271 0.00318 0.00353 0.00377 0.00438 0.00511 0.00648 0.00706 0.00889 0.01035 0.01083 0.01252 0.01306 0.01501 0.01608 0.01808 0.01894 0.02084 0.02193 0.02232 0.02279 0.02310 0.02474 0.03572 0.03590 0.03751 0.03874 0.04011 0.04146 0.04279 0.04636 0.04741 0.04799 0.04859 0.04976 0.05399 0.05474 0.05770 0.06588 0.06622 0.06829 0.06896 0.07066 0.07234 0.07325 0.07475 0.07916 0.08326 0.08354 0.09325 0.09707 0.10213 0.10831 0.11456 0.11786 0.12032 0.12119 0.12214 0.12376 0.12996 0.13105 0.13989 0.15297 0.15719 0.15824 0.15980 0.15993 0.16013 0.16038 0.16070 0.16088 0.16148 0.16525 0.17826 0.18376 0.18967 0.20925 0.21707 0.21950 0.22198 0.22296 0.22508 0.23415 0.23839 0.24236 0.24594 0.24801 0.24853 0.24977 0.25028 0.25148 0.25288 0.25457 0.25858 0.26336 0.26560 0.27468 0.28450 0.28802 0.29001 0.29323 0.29855 0.30311 0.30995 0.31621 0.32697 0.33025 0.33818 0.33925 0.33960 0.33987 0.34018 0.34073 0.34094 0.34110 0.34159 0.34182 0.34209 0.34249 0.34375 0.34447 0.34464 0.34473 0.34514 0.34630 0.35726 0.35780 0.36643 0.37367 0.39087 0.40696 0.40901 0.41449 0.44453 0.44689 0.44979 0.45928 0.46587 0.50343 0.51168 0.51228 0.51511 0.52456 0.55454 0.61610 0.90764 0.91543 0.93331 0.96291 1.00002 RFO step: Lambda=-3.95182914D-09. 1 2 0.00053204 0.00000015 0.00000011 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 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 3.58551 3.59395 2.68911 2.79136 2.33289 2.84678 2.65404 2.38166 2.62759 1.87993 2.37040 2.63882 1.88105 2.36665 2.36498 2.78828 2.70678 2.65974 2.75705 2.65807 1.93980 2.76976 1.93412 1.92593 3.01893 3.00511 2.07924 2.60820 2.83422 2.87087 2.85697 2.08727 2.08631 2.90095 2.09137 2.07214 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1.98711 2.31409 2.38964 1.57554 2.11781 2.02191 2.14345 2.15899 2.14632 1.97752 2.04614 1.86198 1.83082 1.92580 1.91448 1.87578 2.15350 2.14128 1.98838 1.91993 1.87884 1.83920 1.92695 1.97609 1.91862 2.14602 1.93369 2.20303 1.95679 1.94325 1.86075 1.92832 1.90800 1.86280 1.91985 1.94976 1.82410 1.93039 1.91771 1.91932 1.95753 1.91985 1.88396 1.89641 1.93072 1.87363 1.96890 1.92108 1.92822 1.85943 1.90191 1.88111 1.96820 1.90181 1.95431 1.92816 1.86242 1.84500 2.15086 1.92504 2.20721 2.13519 1.95066 2.19733 1.90839 1.91694 1.93426 1.89839 1.87434 1.93062 0.89727 2.65111 -1.30834 -0.77975 1.38829 -2.90808 0.79842 -1.53803 3.11429 -1.28333 0.86745 2.94208 1.85560 -0.24483 -2.29192 -0.11177 3.01724 0.13358 -3.03797 0.02251 -3.11541 2.07202 -0.03510 -2.05068 -0.77532 -2.88244 1.38516 -3.02109 0.03525 -0.20893 2.84741 0.22867 -2.90725 -2.49820 0.64906 0.82899 -3.11700 -1.44806 -2.59422 -0.25703 1.41191 -0.26414 2.88506 -3.11968 0.02952 2.15895 0.01130 -2.02337 -1.72634 2.40919 0.37452 2.42160 -1.88160 0.13327 0.05626 2.03624 -2.23207 -1.94843 0.03155 2.04642 -1.29380 1.93970 1.03961 -2.01007 3.01719 -0.03249 -0.01879 -3.12993 3.11673 0.00559 0.58049 -2.59226 -2.55534 0.55510 0.42457 -1.71092 2.50898 -2.74484 1.40285 -0.66043 2.17362 -2.03846 0.12112 -0.94038 1.13072 -2.99289 -0.67759 -2.84799 1.40981 2.45645 0.28605 -1.73933 2.93862 -1.23185 0.80733 -1.16589 0.94682 2.98600 0.87909 2.99181 -1.25220 2.99717 0.92297 -1.15245 0.87100 -1.20319 3.00457 -1.18159 3.02740 0.95198 -1.09014 1.04276 3.04026 1.01959 -3.13069 -1.13320 3.04477 -1.10552 0.89198 -3.13792 0.00749 0.97384 -2.16392 -1.03464 2.11078 -1.35049 2.85082 0.71237 1.77801 -0.30387 -2.44232 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.002454 0.000532 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.461454e-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 4 5 6 6 7 8 8 9 10 11 11 11 12 12 12 13 13 13 14 14 15 17 17 18 18 19 19 20 21 21 23 23 23 24 24 24 25 25 25 26 26 26 27 27 28 30 30 30 15 19 14 24 16 21 28 20 22 47 22 29 53 28 29 15 16 17 14 20 32 27 48 49 15 16 31 18 22 19 21 33 34 23 35 36 25 37 38 39 40 41 26 42 43 27 44 45 29 46 30 50 51 52 1.8974 1.9018 1.423 1.4771 1.2345 1.5065 1.4045 1.2603 1.3905 0.9948 1.2544 1.3964 0.9954 1.2524 1.2515 1.4755 1.4324 1.4075 1.459 1.4066 1.0265 1.4657 1.0235 1.0192 1.5976 1.5902 1.1003 1.3802 1.4998 1.5192 1.5118 1.1045 1.104 1.5351 1.1067 1.0965 1.5445 1.108 1.11 1.1026 1.1086 1.1 1.5399 1.1064 1.1063 1.5643 1.1078 1.1072 1.5305 1.113 1.5113 1.1052 1.0996 1.1019 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 14 21 22 29 15 15 16 14 14 20 27 27 48 2 2 2 12 12 15 1 1 1 11 11 14 3 3 11 11 11 18 17 17 19 1 1 1 18 18 33 5 5 12 4 4 4 18 18 35 6 6 7 20 20 20 25 25 37 2 2 2 39 39 40 23 23 23 26 26 42 25 25 25 27 27 44 13 13 13 26 26 29 4 4 9 8 8 10 28 28 28 50 50 51 1 2 4 6 8 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 30 30 30 30 30 30 19 24 28 47 53 16 17 17 20 32 32 48 49 49 12 15 16 15 16 16 11 14 31 14 31 31 11 14 14 18 22 22 19 21 21 18 33 34 33 34 34 12 23 23 18 35 36 35 36 36 7 17 17 25 37 38 37 38 38 39 40 41 40 41 41 26 42 43 42 43 43 27 44 45 44 45 45 26 29 46 29 46 46 9 30 30 10 27 27 50 51 52 51 52 52 93.6182 115.7882 117.1119 109.8211 109.4458 95.9141 127.0038 134.2851 126.2767 115.0316 116.8271 114.5358 115.9802 114.8211 116.6462 113.2095 109.8658 113.1128 114.6789 85.2955 111.1417 119.0854 109.2063 88.4544 113.8088 113.852 132.5881 136.9161 90.2714 121.3403 115.8462 122.8126 123.7033 122.9767 113.2997 117.2399 106.6853 104.8979 110.3367 109.6904 107.473 123.3875 122.6875 113.9235 110.0058 107.6516 105.3815 110.4027 113.2187 109.9287 122.9564 110.7928 126.2258 112.1172 111.3375 106.6139 110.484 109.321 106.7306 110.0017 111.7113 104.5121 110.6042 109.8755 109.9695 112.1567 109.9994 107.944 108.6566 110.6219 107.3513 112.8101 110.0695 110.4781 106.5369 108.9724 107.7802 112.7686 108.9658 111.9722 110.4769 106.7106 105.7097 123.2332 110.2958 126.4666 122.3378 111.7646 125.8972 109.3441 109.8329 110.8237 108.7718 107.3898 110.6157 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 19 15 15 15 24 24 24 14 14 14 28 28 28 21 21 47 47 53 53 16 16 16 17 17 17 15 15 17 17 15 15 16 16 20 20 20 32 32 32 14 14 32 32 48 48 48 49 49 49 2 2 2 12 12 12 16 16 16 2 2 12 12 15 15 11 11 22 22 11 11 18 18 17 17 17 21 21 21 17 17 17 19 19 19 5 5 5 12 12 12 20 20 20 37 37 37 38 38 38 23 23 23 42 42 42 43 43 43 25 25 25 44 44 44 45 45 45 13 13 26 26 46 46 4 4 4 9 9 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 6 6 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 15 15 15 19 19 19 14 14 14 24 24 24 21 21 21 28 28 22 22 29 29 15 15 15 15 15 15 16 16 16 16 17 17 17 17 14 14 14 14 14 14 20 20 20 20 27 27 27 27 27 27 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 22 22 22 22 19 19 19 19 19 19 21 21 21 21 21 21 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 29 29 29 29 29 29 30 30 30 30 30 11 14 31 18 33 34 12 15 16 39 40 41 18 35 36 9 30 7 17 10 27 1 14 31 1 14 31 3 14 3 14 18 22 18 22 2 15 16 2 15 16 5 23 5 23 26 29 46 26 29 46 1 11 31 1 11 31 1 11 31 3 11 3 11 3 11 19 21 19 21 6 7 6 7 1 33 34 1 33 34 4 35 36 4 35 36 25 37 38 25 37 38 26 42 43 26 42 43 26 42 43 27 44 45 27 44 45 27 44 45 13 29 46 13 29 46 13 29 46 8 10 8 10 8 10 50 51 52 50 51 51.4041 151.8913 -74.9691 -44.6557 79.5644 -166.6009 45.7531 -88.1164 178.4411 -73.4951 49.7371 168.604 106.3188 -14.0251 -131.3167 -6.3992 172.879 7.6505 -174.067 1.2892 -178.5014 118.7147 -2.0123 -117.4954 -44.436 -165.163 79.3539 -173.0983 2.0209 -11.9639 163.1553 13.1192 -166.5521 -143.1311 37.1976 47.4859 -178.6016 -82.9789 -148.656 -14.7435 80.8792 -15.1411 165.2937 -178.7445 1.6903 123.6844 0.6316 -115.9444 -98.9429 138.0043 21.4283 138.749 -107.8063 7.6367 3.223 116.6677 -127.8893 -111.6357 1.8089 117.252 -74.1257 111.136 59.5692 -115.1691 172.8755 -1.8628 -1.0741 -179.3255 178.5738 0.3225 33.2416 -148.5448 -146.4243 31.7892 24.3034 -98.0544 143.7332 -157.2938 80.3484 -37.864 124.5498 -116.783 6.9468 -53.8663 64.8009 -171.4693 -38.7933 -163.1469 80.808 140.7753 16.4217 -99.6234 168.3685 -70.5821 46.2552 -66.805 54.2444 171.0817 50.3641 171.4134 -71.7493 171.7288 52.8869 -66.0258 49.9089 -68.933 172.1543 -67.6963 173.4618 54.5491 -62.4568 59.7499 174.1986 58.4209 -179.3724 -64.9237 174.4557 -63.3376 51.1111 -179.792 0.4264 55.7948 -123.9869 -59.2847 120.9337 -77.3395 163.3741 40.8514 101.9098 -17.3766 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 422.26159999999976 AuxInfo=1/0/N:30,24,25,26,23,21,19,28,18,27,20,17,29,22,16,15,14,13,12,11,9,5,8,10,6,7,3,2,4,1/CRV:8.3,9.3,11.3,12.3,13.3,14.3,15.3,21.1,22.1,24.1,26.1,27.1/rA:53SOO1OO1OO1OO1O1NNNCCC3C3C3CC3CC3CCCCCC3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s2s12;s1s11s14;s3s11s14;s11;s17;s1s18;s5s12;s4s18;s6s7s17;s20;s2;s23;s25;s13s26;s4s9;s8s10s27;s28;s15;s12;s19;s19;s21;s21;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s6;s13;s13;s30;s30;s30;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2556141 0.0527820 0.0504590 -18.78427 -18.77449 -18.76042 -18.75740 -18.73243 -14.07290 -14.03567 -13.97527 -10.05923 -10.04228 -10.02797 -10.02561 -10.01691 -9.99946 -9.99897 -9.98132 -9.97519 -9.95907 -9.95044 -9.94720 -9.94452 -9.91242 -9.90379 -9.90099 -9.88365 -7.71523 -5.73804 -5.73411 -5.72330 -1.06087 -1.04953 -1.03241 -1.01322 -0.97774 -0.97695 -0.96835 -0.96165 -0.95078 -0.94393 -0.85785 -0.82596 -0.80988 -0.78399 -0.73781 -0.72876 -0.69880 -0.68680 -0.67406 -0.66010 -0.64314 -0.63086 -0.62332 -0.58947 -0.58078 -0.55251 -0.54488 -0.53394 -0.53195 -0.52460 -0.49544 -0.49131 -0.47635 -0.46304 -0.45961 -0.45500 -0.45024 -0.44212 -0.43979 -0.43706 -0.43501 -0.43108 -0.42743 -0.42096 -0.41589 -0.40999 -0.40482 -0.40217 -0.40026 -0.39490 -0.39160 -0.38940 -0.38828 -0.37744 -0.37004 -0.36547 -0.35950 -0.35508 -0.35281 -0.34668 -0.34430 -0.33621 -0.32757 -0.32365 -0.31802 -0.31080 -0.30552 -0.30069 -0.29782 -0.28961 -0.28671 -0.27714 -0.27591 -0.25684 -0.25315 -0.24452 -0.23588 -0.22693 -0.22484 -0.22131 -0.21617 -0.19685 -0.18215 -0.09127 -0.05708 -0.05183 -0.03822 -0.02446 -0.02012 -0.00188 0.01088 0.03442 0.04143 0.05226 0.05668 0.05964 0.06752 0.07348 0.08298 0.08831 0.09054 0.09715 0.09982 0.11087 0.11344 0.11646 0.12221 0.12769 0.12941 0.13527 0.14252 0.14409 0.14969 0.15565 0.15712 0.16060 0.16147 0.16614 0.16920 0.17217 0.17411 0.17633 0.18340 0.18855 0.19161 0.19401 0.20019 0.20349 0.20687 0.21146 0.21449 0.22034 0.22241 0.22878 0.23371 0.24077 0.24756 0.24968 0.25085 0.25738 0.26024 0.26350 0.26585 0.26917 0.27556 0.28127 0.28391 0.29293 0.29892 0.30041 0.30704 0.31447 0.31753 0.32290 0.32894 0.33336 0.34627 0.35198 0.35854 0.36694 0.37201 0.37806 0.38144 0.38421 0.38951 0.39713 0.40105 0.40484 0.40785 0.41893 0.42066 0.42277 0.43303 0.43864 0.45009 0.45688 0.46336 0.47434 0.47901 0.47986 0.49272 0.49504 0.50129 0.51065 0.52077 0.52988 0.53152 0.53900 0.54011 0.54419 0.55505 0.56549 0.57546 0.57842 0.58859 0.59524 0.59850 0.60574 0.62386 0.62507 0.64056 0.64423 0.65225 0.65885 0.66899 0.67230 0.68843 0.69739 0.70175 0.71246 0.72231 0.73539 0.74668 0.75069 0.75387 0.77759 0.78634 0.79330 0.80046 0.81048 0.81874 0.82155 0.83217 0.84017 0.84859 0.84959 0.85808 0.86768 0.87537 0.88802 0.89206 0.89709 0.90314 0.91289 0.92045 0.93274 0.94448 0.94706 0.95053 0.95782 0.96537 0.98231 0.99109 1.00331 1.01661 1.02251 1.03605 1.04774 1.05686 1.06332 1.06619 1.07467 1.08220 1.08498 1.08960 1.09507 1.10151 1.11788 1.13927 1.14628 1.16352 1.16909 1.17752 1.19121 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0.00000 0.00013 0.00025 0.00030 0.00001 0.00003 0.00002 -0.00001 0.00002 -0.00001 0.00773 -0.00004 -0.00017 -0.00017 0.00000 0.00001 -0.00001 0.00717 0.00005 -0.00745 0.00003 0.00010 0.00169 -0.00900 -0.00831 0.01760 -0.02092 0.00569 -0.00043 0.04081 -0.01827 -0.03576 0.03076 0.06261 -0.03138 0.00940 0.02802 0.03132 -0.00051 -0.00053 0.00239 -0.02229 0.00127 0.01192 -0.00479 0.00642 -0.00320 -0.00017 -0.00398 -0.00139 -0.00235 -0.00510 0.00012 -0.01454 0.00572 0.00723 -0.01238 -0.05809 0.00686 -0.00599 0.01415 -0.00591 0.00171 -0.00692 -0.02296 0.00112 0.00100 -0.03736 -0.00107 -0.01014 0.07059 0.05136 -0.00728 -0.00316 0.00063 -0.00085 0.02584 -0.00080 -0.00576 0.00007 0.00148 -0.00067 -0.00145 -0.00028 0.00148 -0.00048 0.03172 -0.00111 0.00092 0.00205 -0.01315 0.00024 -0.00049 0.00028 0.01695 -0.00563 0.00701 -0.00374 0.00730 -0.02411 1.33260 -0.00040 -0.04071 0.30778 -0.00721 -0.04127 -0.06804 -0.03739 0.04044 0.06614 -0.02519 -0.03021 -0.11931 -0.09353 0.06943 0.08320 0.37712 0.36339 0.42884 -0.00357 0.12367 0.20262 -0.01908 0.00865 0.06094 0.01552 0.18028 0.02833 0.12696 -0.08828 0.04079 0.23315 -0.06009 -0.13492 -0.48218 0.29104 0.27191 -0.09595 0.00817 -0.00073 -0.14982 -0.08071 -0.02755 0.04094 -0.07163 -0.47670 0.06961 -0.05641 0.08425 -0.07102 0.05055 0.08346 0.04009 -0.06442 -0.10078 -0.20009 -0.00828 0.03684 0.03115 0.05206 0.05772 -0.07452 0.01158 0.17804 -0.03930 -0.07296 0.15786 0.21467 -0.20754 -0.15435 -0.08064 0.22796 0.02852 0.03986 0.15699 0.16752 0.44556 0.05402 0.23174 0.49816 0.03587 -0.13616 0.06985 0.03089 0.01840 -0.03948 -0.08066 -0.12787 0.04097 0.01014 -0.18394 -0.00808 0.03605 0.01962 0.00838 0.05119 -0.03639 0.04421 -0.02818 -0.10601 0.26805 0.14945 -0.03184 0.07891 -0.14663 -0.07701 -0.11676 0.16377 0.07560 0.00379 0.00578 0.09101 0.12920 -0.04133 -0.00980 -0.04715 -0.00168 -0.07405 0.30643 0.27622 -0.17971 -0.52708 0.10644 0.08754 0.06244 -0.12705 -0.16940 -0.96779 0.18018 -0.50588 -0.36484 0.28205 -0.89934 -0.16348 -0.22502 0.81853 0.29827 -0.40254 0.00583 -0.09052 -0.01401 0.26152 -0.80142 -0.18656 -0.35161 -0.26417 -0.11264 -0.09467 -0.02110 0.26172 -0.24941 0.09243 0.26649 0.22119 -0.55877 0.26380 0.01897 0.22130 0.02219 0.00172 0.00745 -0.02896 0.05357 -0.01897 -0.04969 0.04202 -0.02769 0.02868 0.07694 0.03606 0.04052 -0.37599 0.10421 -0.37046 0.22957 0.07721 -0.00397 -0.03333 -0.06749 0.04535 0.00557 -0.02077 -0.30824 -0.07887 0.02181 -0.01737 -0.28773 0.10079 -0.01766 -0.36808 0.11652 0.08487 0.00087 -0.02847 0.00068 -0.00075 -0.00328 -0.00069 -0.00143 0.00024 -0.00516 -0.01519 -0.01112 -0.00564 0.00210 0.00175 0.01573 -0.04959 -0.01090 0.01080 -0.05568 -0.00174 0.03954 -0.00355 -0.00042 -0.00352 0.00024 0.00084 -0.00003 0.00095 0.00003 0.00002 0.00014 -0.00245 -0.00034 0.00197 -0.00031 -0.00018 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 3.3790 -2.5913 -8.7466 9.7281 -162.9332 -179.6953 -181.0690 -22.7192 28.4191 10.2386 11.6326 -5.1294 -6.5032 -22.7192 28.4191 10.2386 -36.6757 -27.1745 96.3391 -118.9163 -88.4262 -186.0605 76.1202 26.0921 4.8713 -21.2938 -19570.3335 -2719.0582 -1825.0989 -775.7820 1176.0826 -453.9688 41.7082 249.5315 -33.0989 -4370.7306 -3815.3473 -918.0861 78.0962 -39.6675 116.1309 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 422.26159999999976 AuxInfo=1/0/N:30,24,25,26,23,21,19,28,18,27,20,17,29,22,16,15,14,13,12,11,9,5,8,10,6,7,3,2,4,1/CRV:8.3,9.3,11.3,12.3,13.3,14.3,15.3,21.1,22.1,24.1,26.1,27.1/rA:53SOO1OO1OO1OO1O1NNNCCC3C3C3CC3CC3CCCCCC3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s2s12;s1s11s14;s3s11s14;s11;s17;s1s18;s5s12;s4s18;s6s7s17;s20;s2;s23;s25;s13s26;s4s9;s8s10s27;s28;s15;s12;s19;s19;s21;s21;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s6;s13;s13;s30;s30;s30;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2711044 0.0497038 0.0463251 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= 319 319 319 319 319 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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= 26565 NPrTT= 135119 LenC2= 18971 LenP2D= 56093. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 354 RedAO= T EigKep= 1.35D-03 NBF= 354 NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 354 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= 316 317 317 317 317 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1898.18719541109 -1896.97354525774 1.213650153354 -1898.15802223744 -1.184476979700 -1898.89140881183 -0.733386574390 -1898.90673747753 -0.015328665701 -1898.96092235198 -0.054184874454 -1898.96432677310 -0.003404421117 -1898.96490421450 -0.000577441398 -1898.96506365322 -0.000159438728 -1898.96511635128 -0.000052698054 -1898.96512732453 -0.000010973250 -1898.96514322460 -0.000015900076 -1898.96514554506 -0.000002320452 -1898.96514484138 0.000000703680 -1898.96514791030 -0.000003068925 -1898.96514817773 -0.000000267425 -1898.96514818793 -0.000000010204 -1898.96514818839 -0.000000000463 -1898.96514818853 -0.000000000133 -1898.96514818853 -0.000000000007 -1898.96514819 20 1.893563009372e+03 -1.079284820827e+04 3.834596263245e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 398852 IEndB= 398852 NGot= 939524096 MDV= 939267555 LenX= 939267555 LenY= 939141798 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. 1.32939867e+00 -1.01949954e+00 -3.44116784e+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 16 8 8 8 8 8 8 8 8 8 7 7 7 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 -0.013644348 -0.002152478 -0.035681668 0.005931245 0.018580845 0.023524013 -0.010370717 0.014807507 0.043284895 0.013840267 -0.029948879 -0.012741730 -0.005686100 -0.006708870 0.037803728 0.010100761 -0.023061330 0.018821459 -0.000187241 0.054700332 0.010983646 0.013920286 0.018659399 -0.023785288 -0.006777855 0.039822842 0.010634113 -0.015068996 -0.001271222 0.035222168 0.039098343 -0.003015814 -0.011090946 0.016224646 -0.013731604 0.005922115 -0.001451060 -0.011133973 -0.000425514 -0.034611754 -0.017726857 -0.000381342 -0.003362752 -0.006407692 -0.000746303 -0.034946793 -0.016552165 -0.001359693 0.013861938 0.014206531 -0.005621037 0.012283680 0.003581149 -0.025221344 0.017193331 0.003310943 0.011126874 -0.007340718 0.005225686 -0.025758920 -0.039420640 0.017475401 0.020576082 -0.003592272 -0.023806441 -0.012705491 -0.004820840 0.005194362 -0.001887190 -0.002897615 -0.010738143 -0.013167238 -0.002622574 -0.002533192 0.002147778 0.006959312 -0.002352936 0.000801542 -0.002744974 0.001565141 -0.000168686 0.024319202 -0.024666714 -0.010899537 0.002933848 -0.016931977 -0.013195334 0.006010560 0.001397126 -0.000567191 0.002663074 -0.002717047 -0.003669172 0.001691269 0.001649358 -0.003779434 0.004822137 -0.003182337 -0.003041378 0.001569142 0.004048721 -0.003346376 0.000261688 0.007321826 -0.003345782 -0.002229002 0.005709529 0.005339057 -0.001118645 -0.003877497 -0.008084340 0.003197471 0.006084804 -0.006260909 -0.005574614 -0.000068660 -0.009300006 0.009136812 -0.003259905 -0.008033773 -0.001524518 -0.002720414 0.004763676 -0.003272344 -0.002199960 0.004091135 0.000762381 0.002499019 0.005421903 -0.002975537 -0.005234435 -0.006309040 -0.000742911 0.006644749 -0.002415904 0.002066678 0.013752047 -0.012611385 -0.001206846 0.004706279 0.012235055 -0.007084974 0.001716005 0.012165367 0.004662953 -0.010589242 -0.005069876 0.000010238 -0.008216013 0.000885038 0.002997409 0.002774037 0.000119069 -0.000915883 -0.007063118 -0.004369444 -0.000326145 0.006435279 0.009172560 0.054700332 0.013938077 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1899.02397674230 -1899.02398211981 -0.000005377507 -1899.02398186040 0.000000259405 -1899.02398216644 -0.000000306041 -1899.02398217028 -0.000000003841 -1899.02398217352 -0.000000003233 -1899.02398217379 -0.000000000278 -1899.02398217384 -0.000000000050 -1899.02398217 8 1.891285090939e+03 -1.067759450306e+04 3.778591006880e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 398852 IEndB= 398852 NGot= 939524096 MDV= 939267555 LenX= 939267555 LenY= 939141798 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 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 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 V V V V V V V V V V V V V V V V V V V V V V -88.111477 -18.825802 -18.822294 -18.817894 -18.787195 -18.785690 -18.779796 -18.775371 -18.775117 -18.739436 -14.073450 -14.042682 -13.975594 -10.062099 -10.048720 -10.042636 -10.032780 -10.026006 -10.009648 -9.996588 -9.992164 -9.974723 -9.964205 -9.962625 -9.955297 -9.942701 -9.922870 -9.910939 -9.898062 -9.889708 -7.712488 -5.735327 -5.732042 -5.721041 -1.036291 -1.024859 -1.022490 -0.994423 -0.970748 -0.955358 -0.949247 -0.946768 -0.944915 -0.923610 -0.854839 -0.813006 -0.794805 -0.758738 -0.725746 -0.720899 -0.693575 -0.680804 -0.663610 -0.651281 -0.628319 -0.623341 -0.612881 -0.582758 -0.572616 -0.548888 -0.535935 -0.524658 -0.522210 -0.512767 -0.482479 -0.479427 -0.473737 -0.465609 -0.452824 -0.449600 -0.449045 -0.440768 -0.437678 -0.428084 -0.424068 -0.423255 -0.421859 -0.420030 -0.412740 -0.406956 -0.406165 -0.401682 -0.395230 -0.389997 -0.382957 -0.380282 -0.379350 -0.375299 -0.369037 -0.367177 -0.357998 -0.352860 -0.351298 -0.347758 -0.347215 -0.335009 -0.332139 -0.328805 -0.321283 -0.304464 -0.299516 -0.298917 -0.291791 -0.290004 -0.286078 -0.282880 -0.277785 -0.257619 -0.251795 -0.248504 -0.241481 -0.239134 -0.227585 -0.225850 -0.217841 -0.202714 -0.181978 -0.111736 -0.064724 -0.063744 -0.057220 -0.041690 -0.029329 -0.019557 0.004817 0.031442 0.032233 0.041186 0.043491 0.056267 0.063684 0.067634 0.073160 0.079972 0.091223 0.097825 0.103935 0.105962 0.108892 0.113521 0.118107 0.119388 0.121647 0.129233 0.131983 0.137574 0.140658 0.144745 0.146442 0.153358 0.156053 0.159702 0.161256 0.165075 0.168470 0.170287 0.177229 0.178257 0.182286 0.186062 0.188499 0.191441 0.197233 0.201194 0.203547 0.204918 0.218446 0.223024 0.225666 0.231952 0.235943 0.240690 0.243991 0.250618 0.253523 0.255598 0.261048 0.266860 0.269276 0.279744 0.283458 0.288347 0.294877 0.297490 0.301092 0.309058 0.319717 0.321913 0.330378 0.331378 0.341420 0.346513 0.351113 0.355796 0.363020 0.364008 0.368790 0.378719 0.380189 0.392058 0.395348 0.401486 0.405282 0.414381 0.415703 0.421083 0.425607 0.430182 0.437397 0.443119 0.451743 0.461927 0.465380 0.471516 0.477709 0.479310 0.485475 0.496327 0.496928 0.503832 0.511078 0.521377 0.522778 0.540168 0.543176 0.551248 0.571771 0.572868 0.583289 0.591217 0.601930 0.603526 0.610590 0.615264 0.625630 0.637809 0.650099 0.656154 0.661819 0.665783 0.679228 0.681719 0.691893 0.713710 0.718274 0.723556 0.736962 0.742921 0.749859 0.764366 0.773270 0.782517 0.789901 0.798542 0.807545 0.809049 0.816798 0.830014 0.835798 0.842587 0.843705 0.850903 0.860488 0.864156 0.873075 0.886040 0.905291 0.913475 0.923559 0.926582 0.936415 0.955717 0.961404 0.966695 0.974435 0.979399 0.987730 1.000168 1.013737 1.022474 1.026495 1.032283 1.037455 1.045050 1.049941 1.059531 1.071399 1.082201 1.096236 1.105552 1.111365 1.137577 1.141503 1.147231 1.154677 1.172642 1.183597 1.202432 1.214068 1.236014 1.256971 1.258517 1.272617 1.283152 1.300496 1.324749 1.330710 1.414916 1.460221 1.485859 1.512141 1.571475 1.623753 1.627843 1.647525 1.678537 1.689212 1.714169 1.727467 1.812114 5.122927 5.144333 5.262219 7.408151 22.310547 22.350894 22.375810 22.438679 22.454667 22.501049 22.515806 22.529834 22.559591 22.567172 22.590741 22.594267 22.599992 22.611972 22.654800 22.679900 22.711013 31.479653 31.487203 31.521670 41.437830 41.454868 41.483829 41.509553 41.512784 41.522247 41.537709 41.549619 41.593600 191.654468 121.096152 29.115703 29.116069 29.116061 29.116431 29.116881 29.117047 29.117106 29.116517 29.116803 22.043700 22.044351 22.049472 15.956363 15.958146 15.957117 15.959302 15.955515 15.957755 15.957074 15.954929 15.957192 15.955760 15.956053 15.959238 15.958183 15.954843 15.955913 15.957466 15.957533 18.392727 17.453654 17.458821 17.473555 2.496125 2.509778 2.483397 2.316086 2.537206 2.844678 2.573229 2.809817 2.845636 2.104332 2.148624 1.772100 1.632872 1.807085 1.516953 1.597967 1.665511 1.633155 1.760963 1.593433 1.656040 1.802398 1.780940 1.798128 1.856965 1.746489 1.676574 1.589187 1.673098 1.618575 1.463202 1.609960 1.267886 1.374911 1.560535 1.696789 1.478160 1.641045 1.510178 1.864824 1.823937 1.379771 1.904739 1.610852 1.525007 1.508635 1.601745 1.546427 1.526745 1.485427 1.554409 1.639160 1.601428 1.542360 1.479329 1.575975 1.790850 2.210250 1.870859 1.710525 1.655422 1.941916 1.898685 1.496938 2.113087 1.561003 1.729940 1.547062 2.242002 2.142543 1.282422 2.306825 2.359118 2.183758 2.410675 2.408085 2.379962 2.264101 1.993976 1.933610 2.169171 2.403390 1.686160 1.969646 2.281305 2.266721 2.300413 2.027078 2.132630 2.351900 2.266959 1.558845 1.699629 2.024136 1.939250 1.784636 1.449291 1.700288 1.633727 1.712899 1.447433 1.448850 1.340593 1.658337 1.324999 1.643633 1.608419 1.551479 1.535003 1.620161 1.944118 1.398490 1.710423 1.614619 1.500963 1.582977 1.361044 1.526134 1.500927 1.369430 1.467555 1.772529 1.704405 1.773962 1.380436 1.873813 1.877505 1.946914 1.980444 1.658258 1.427212 1.875773 1.629777 1.602339 1.827248 1.582948 1.668775 1.521767 1.607823 1.420770 1.755288 1.814472 1.457084 1.721930 1.707564 1.752286 1.985085 1.779557 1.606165 1.869027 1.574463 1.961811 1.910985 2.093395 1.973820 1.820187 1.665913 1.876907 2.206819 2.153347 1.900508 2.402836 1.726267 2.220556 1.768747 2.091172 2.170209 2.198818 2.237101 2.207373 2.081244 2.073538 2.062601 1.884332 2.040630 2.076376 1.777413 2.738567 2.410901 2.166106 2.138700 2.615209 2.374104 2.455614 2.298011 2.183546 2.740241 2.249005 3.061497 2.268670 3.024307 2.308032 2.382196 2.270798 2.271351 2.385107 2.490770 2.452988 2.447714 2.662583 2.518725 2.231246 2.321564 2.284054 2.202721 2.363231 2.626115 2.423373 2.329345 2.503869 2.484126 2.370170 2.470093 2.366490 2.692183 2.733563 2.728041 2.528825 2.595341 2.690655 2.760676 2.739067 2.661893 2.764559 2.771989 2.767280 2.883522 2.895312 2.879812 2.787791 2.880944 2.895272 2.926307 2.827627 2.722478 2.856332 2.906046 2.845167 2.980656 2.947649 2.862380 2.962369 2.895445 3.028857 2.884634 2.857242 2.827071 2.902575 2.661963 2.813928 2.799459 2.876646 2.676149 2.748603 2.722829 2.726435 2.792409 2.763370 2.859097 2.753017 2.884687 2.771423 2.848842 2.995937 2.951442 3.030309 2.926366 3.079292 2.870991 2.814545 2.909255 3.032146 3.144581 3.358582 2.980305 3.946463 4.067540 4.817293 4.822827 5.206417 5.102676 5.168062 5.059840 5.185995 5.249776 5.386734 13.859117 13.868985 13.862331 29.747274 57.413443 57.405041 57.407235 57.406136 57.403410 57.395855 57.403413 57.393339 57.409831 57.387475 57.394294 57.389412 57.399721 57.387941 57.387660 57.375191 57.400185 80.073475 80.074146 80.072120 105.854981 105.853472 105.846884 105.845692 105.845577 105.842478 105.840356 105.844295 105.841070 495.224773 1.891285090939D+03 PT36643.200S Wed Sep 6 10:16:34 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74101 1.22739 0.97712 1.00825 1.07279 0.83266 1.79539 1.80407 1.79806 0.21128 0.20996 0.21103 0.66262 0.77358 0.69509 0.49186 0.71754 0.52106 1.13233 0.85936 0.94333 0.91067 1.34053 0.95454 1.14372 0.45403 0.13420 0.33291 1.13250 0.85913 0.98151 0.83997 1.20184 1.12185 1.06805 0.34758 0.35094 0.21253 1.13230 0.85935 0.94760 0.86772 0.99934 1.20792 1.25791 0.12496 0.38423 0.44155 1.13249 0.85917 0.97693 0.84911 1.26918 1.05449 1.07003 0.40657 0.35970 0.19493 1.13230 0.85940 0.95437 0.87138 1.24526 1.20672 1.02459 0.48016 0.39719 0.19803 1.13249 0.85915 0.97693 0.84986 1.02014 1.07347 1.30131 0.35643 0.18954 0.42482 1.13227 0.85946 0.94979 0.86670 1.24331 1.03064 1.20712 0.47734 0.22475 0.41572 1.13250 0.85918 0.97702 0.84478 1.30157 1.07085 1.02101 0.43273 0.21216 0.36683 1.13250 0.85917 0.97788 0.83501 1.03770 1.28242 1.07238 0.35245 0.43873 0.21186 1.15913 0.83085 0.83538 0.64457 1.05929 1.05583 1.02659 0.15309 0.19570 0.15157 1.15916 0.83104 0.81982 0.74133 0.98175 1.15423 0.98395 0.13794 0.44798 0.18779 1.15941 0.83095 0.84415 0.82310 0.99114 0.94550 1.12245 0.25823 0.18199 0.39448 1.17448 0.81367 0.74433 0.54426 0.83519 0.78236 0.88002 0.00051 -0.05104 0.05126 1.17429 0.81396 0.71488 0.82373 0.93567 0.87654 0.81366 0.17195 0.23924 0.06418 1.17440 0.81392 0.79024 0.18654 0.83102 0.83479 0.87895 0.15029 0.14311 0.08234 1.17418 0.81396 0.76085 0.25981 0.86242 0.85263 0.93767 0.06719 0.06744 -0.06027 1.17430 0.81398 0.74218 0.39969 0.88056 0.84132 0.87301 0.04897 0.09590 -0.11682 1.17422 0.81411 0.71235 0.84779 0.83904 0.94683 0.90869 0.12492 0.25997 0.16891 1.17450 0.81404 0.79097 0.22191 0.85517 0.76264 0.88518 0.06848 0.13100 0.04996 1.17425 0.81411 0.74149 0.67133 0.77368 0.89205 0.98531 0.02880 0.10159 0.25400 1.17446 0.81375 0.80489 0.21468 0.75811 0.87428 0.87863 0.18472 0.08969 0.14625 1.17420 0.81411 0.72217 0.66304 0.89197 0.91731 0.89563 0.13007 0.19072 0.18669 1.17426 0.81430 0.74952 0.66639 0.96904 0.85642 0.85041 0.18204 0.14189 0.13742 1.17422 0.81424 0.72345 0.61435 0.85279 0.93729 0.89481 0.03501 0.21923 0.08314 1.17426 0.81418 0.72439 0.62793 0.85527 0.92595 0.89425 0.03270 0.19848 0.15692 1.17429 0.81407 0.73129 0.60571 0.89606 0.82944 0.89707 0.12398 0.03444 0.10911 1.17459 0.81405 0.81256 0.19203 0.84563 0.87433 0.74582 0.05628 0.06318 0.14319 1.17459 0.81388 0.81102 0.20396 0.73637 0.83527 0.88823 0.17016 0.11773 0.10754 1.17413 0.81430 0.72862 0.70295 0.90129 0.92808 0.93583 0.17308 0.19767 0.20360 0.51035 0.14523 0.49550 0.17484 0.50844 0.19173 0.50936 0.21295 0.51465 0.23994 0.51643 0.21432 0.51454 0.26182 0.51422 0.25300 0.51842 0.26539 0.52171 0.27322 0.51520 0.23380 0.51190 0.24020 0.51583 0.24952 0.51871 0.28145 0.51494 0.25837 0.52000 0.24077 0.47521 0.13009 0.50921 0.21462 0.51084 0.23271 0.50747 0.24347 0.50774 0.24248 0.50789 0.24845 0.47701 0.14012 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 S O O O O O O O O O N N N 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 0.249248 -0.205613 -0.115903 -0.222878 -0.172616 -0.369396 -0.184148 -0.407098 -0.218635 -0.200102 -0.111993 -0.445002 -0.551394 0.224964 -0.628112 0.114390 0.264122 0.246916 -0.796840 0.246140 -0.436604 0.060555 -0.585924 -0.541684 -0.348534 -0.404326 -0.215472 0.278347 0.141231 -0.759545 0.344410 0.329656 0.299821 0.277689 0.245412 0.269246 0.223640 0.232774 0.216189 0.205070 0.251003 0.247897 0.234654 0.199839 0.226684 0.239235 0.394695 0.276175 0.256450 0.249058 0.249778 0.243658 0.382872 0.00000 -18.78569 -18.77980 -18.77537 -18.77512 -18.73944 -14.07345 -14.04268 -13.97559 -10.06210 -10.04872 -10.04264 -10.03278 -10.02601 -10.00965 -9.99659 -9.99216 -9.97472 -9.96420 -9.96263 -9.95530 -9.94270 -9.92287 -9.91094 -9.89806 -9.88971 -7.71249 -5.73533 -5.73204 -5.72104 -1.03629 -1.02486 -1.02249 -0.99442 -0.97075 -0.95536 -0.94925 -0.94677 -0.94492 -0.92361 -0.85484 -0.81301 -0.79481 -0.75874 -0.72575 -0.72090 -0.69357 -0.68080 -0.66361 -0.65128 -0.62832 -0.62334 -0.61288 -0.58276 -0.57262 -0.54889 -0.53593 -0.52466 -0.52221 -0.51277 -0.48248 -0.47943 -0.47374 -0.46561 -0.45282 -0.44960 -0.44905 -0.44077 -0.43768 -0.42808 -0.42407 -0.42326 -0.42186 -0.42003 -0.41274 -0.40696 -0.40617 -0.40168 -0.39523 -0.39000 -0.38296 -0.38028 -0.37935 -0.37530 -0.36904 -0.36718 -0.35800 -0.35286 -0.35130 -0.34776 -0.34721 -0.33501 -0.33214 -0.32881 -0.32128 -0.30446 -0.29952 -0.29892 -0.29179 -0.29000 -0.28608 -0.28288 -0.27779 -0.25762 -0.25180 -0.24850 -0.24148 -0.23913 -0.22759 -0.22585 -0.21784 -0.20271 -0.18198 -0.11174 -0.06472 -0.06374 -0.05722 -0.04169 -0.02933 -0.01956 0.00482 0.03144 0.03223 0.04119 0.04349 0.05627 0.06368 0.06763 0.07316 0.07997 0.09122 0.09782 0.10394 0.10596 0.10889 0.11352 0.11811 0.11939 0.12165 0.12923 0.13198 0.13757 0.14066 0.14474 0.14644 0.15336 0.15605 0.15970 0.16126 0.16507 0.16847 0.17029 0.17723 0.17826 0.18229 0.18606 0.18850 0.19144 0.19723 0.20119 0.20355 0.20492 0.21845 0.22302 0.22567 0.23195 0.23594 0.24069 0.24399 0.25062 0.25352 0.25560 0.26105 0.26686 0.26928 0.27974 0.28346 0.28835 0.29488 0.29749 0.30109 0.30906 0.31972 0.32191 0.33038 0.33138 0.34142 0.34651 0.35111 0.35580 0.36302 0.36401 0.36879 0.37872 0.38019 0.39206 0.39535 0.40149 0.40528 0.41438 0.41570 0.42108 0.42561 0.43018 0.43740 0.44312 0.45174 0.46193 0.46538 0.47152 0.47771 0.47931 0.48547 0.49633 0.49693 0.50383 0.51108 0.52138 0.52278 0.54017 0.54318 0.55125 0.57177 0.57287 0.58329 0.59122 0.60193 0.60353 0.61059 0.61526 0.62563 0.63781 0.65010 0.65615 0.66182 0.66578 0.67923 0.68172 0.69189 0.71371 0.71827 0.72356 0.73696 0.74292 0.74986 0.76437 0.77327 0.78252 0.78990 0.79854 0.80754 0.80905 0.81680 0.83001 0.83580 0.84259 0.84370 0.85090 0.86049 0.86416 0.87308 0.88604 0.90529 0.91348 0.92356 0.92658 0.93641 0.95572 0.96140 0.96669 0.97443 0.97940 0.98773 1.00017 1.01374 1.02247 1.02649 1.03228 1.03746 1.04505 1.04994 1.05953 1.07140 1.08220 1.09624 1.10555 1.11137 1.13758 1.14150 1.14723 1.15468 1.17264 1.18360 1.20243 1.21407 1.23601 1.25697 1.25852 1.27262 1.28315 1.30050 1.32475 1.33071 1.41492 1.46022 1.48586 1.51214 1.57147 1.62375 1.62784 1.64752 1.67854 1.68921 1.71417 1.72747 1.81211 5.12293 5.14433 5.26222 7.40815 22.31055 22.35089 22.37581 22.43868 22.45467 22.50105 22.51581 22.52983 22.55959 22.56717 22.59074 22.59427 22.59999 22.61197 22.65480 22.67990 22.71101 31.47965 31.48720 31.52167 41.43783 41.45487 41.48383 41.50955 41.51278 41.52225 41.53771 41.54962 41.59360 191.65447 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.11148 -18.82580 -18.82229 -18.81789 -18.78720 -18.78569 -18.77980 -18.77537 -18.77512 -18.73944 -14.07345 -14.04268 -13.97559 -10.06210 -10.04872 -10.04264 -10.03278 -10.02601 -10.00965 -9.99659 -9.99216 -9.97472 -9.96420 -9.96263 -9.95530 -9.94270 -9.92287 -9.91094 -9.89806 -9.88971 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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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74106 1.22732 0.97811 1.00789 1.07605 0.86130 1.79178 1.80687 1.79615 0.21219 0.20977 0.21164 0.61057 0.80537 0.66550 0.46136 0.80525 0.54755 1.13238 0.85931 0.94610 0.92074 1.27090 0.98961 1.15763 0.39266 0.19032 0.37478 1.13255 0.85910 0.98426 0.84471 1.26120 1.06181 1.04709 0.38909 0.31608 0.24515 1.13245 0.85925 0.95357 0.90304 1.14332 1.19484 1.06364 0.36531 0.41622 0.22355 1.13252 0.85915 0.97541 0.86125 1.24556 1.08881 1.04237 0.40278 0.34202 0.27033 1.13236 0.85936 0.95536 0.89394 1.25763 1.19038 0.99747 0.48506 0.41305 0.20803 1.13255 0.85913 0.97621 0.86795 1.02669 1.04917 1.29591 0.32638 0.26606 0.43955 1.13236 0.85937 0.95402 0.88835 1.22978 1.19025 1.02660 0.46623 0.42212 0.24203 1.13254 0.85915 0.97557 0.86198 1.14044 1.04671 1.18833 0.36767 0.30204 0.37479 1.13254 0.85915 0.97704 0.85285 1.05438 1.05730 1.26295 0.35693 0.24258 0.44352 1.15929 0.83085 0.83113 0.72000 0.99204 1.06817 1.00404 0.11302 0.26715 0.17852 1.15919 0.83102 0.82099 0.75988 0.96304 1.10920 1.03477 0.10002 0.39102 0.28305 1.15919 0.83133 0.81872 0.76772 1.23269 0.95281 0.92283 0.58851 0.19338 0.17748 1.17453 0.81372 0.74519 0.55004 0.84302 0.79308 0.83945 0.00843 -0.05512 0.02367 1.17447 0.81395 0.71811 0.81957 0.87686 0.89622 0.77790 0.12553 0.28775 0.06594 1.17463 0.81388 0.79658 0.25039 0.81655 0.80581 0.82997 0.13517 0.12866 0.09268 1.17430 0.81401 0.75500 0.37110 0.83666 0.84059 0.91993 0.04338 0.11932 -0.04182 1.17439 0.81399 0.75305 0.38035 0.87013 0.80751 0.88501 -0.04392 0.12182 -0.15058 1.17429 0.81413 0.70900 0.88196 0.79085 0.95745 0.91015 0.13300 0.26945 0.16905 1.17459 0.81404 0.79173 0.26598 0.83595 0.80342 0.82245 0.05930 0.11421 0.07225 1.17437 0.81405 0.74055 0.71864 0.78723 0.86490 0.95064 0.08548 0.12512 0.22666 1.17460 0.81384 0.80390 0.24173 0.77427 0.81089 0.86391 0.16908 0.09138 0.13248 1.17425 0.81414 0.72177 0.68244 0.88719 0.89335 0.89910 0.12430 0.18030 0.18938 1.17436 0.81429 0.74943 0.69369 0.91436 0.83942 0.87798 0.16967 0.14589 0.15061 1.17425 0.81426 0.72261 0.62676 0.83914 0.89412 0.93726 0.04071 0.13605 0.18338 1.17433 0.81419 0.72703 0.62119 0.84198 0.88841 0.91793 0.04477 0.15291 0.16127 1.17436 0.81411 0.73062 0.60790 0.89233 0.88011 0.82069 0.10506 0.07570 0.08753 1.17471 0.81402 0.81650 0.22280 0.83355 0.80430 0.78020 0.08552 0.09433 0.06981 1.17470 0.81389 0.81148 0.25008 0.76139 0.81443 0.83773 0.17108 0.09480 0.12170 1.17416 0.81433 0.72712 0.71623 0.88431 0.91645 0.94663 0.16751 0.19084 0.21161 0.50929 0.16263 0.48847 0.19239 0.50415 0.20275 0.50201 0.18996 0.50304 0.23186 0.50811 0.19957 0.51369 0.26850 0.50609 0.25316 0.50986 0.22443 0.51320 0.28286 0.51304 0.24752 0.50942 0.25719 0.51090 0.23978 0.51379 0.28166 0.51135 0.27144 0.51100 0.23285 0.46976 0.13550 0.48952 0.19667 0.50175 0.21888 0.50124 0.24279 0.50459 0.24724 0.50385 0.24604 0.47162 0.14419 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 S O O O O O O O O O N N N 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 0.184290 -0.234435 -0.141032 -0.255197 -0.220210 -0.392644 -0.239609 -0.411122 -0.249224 -0.239249 -0.164198 -0.452174 -0.644663 0.263996 -0.556294 0.155677 0.167531 0.388254 -0.809327 0.246073 -0.487644 0.123916 -0.566235 -0.529698 -0.368544 -0.344001 -0.188415 0.304265 0.148709 -0.749201 0.328080 0.319132 0.293099 0.308031 0.265106 0.292313 0.217812 0.240757 0.265710 0.203949 0.239441 0.233394 0.249313 0.204555 0.217206 0.256151 0.394742 0.313807 0.279370 0.255972 0.248168 0.250103 0.384195 0.00000 1.00892418e+00 -2.65015563e-01 -1.82756612e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5644 -0.6736 -4.6452 5.3486 -153.6801 -184.3390 -183.8040 -27.5789 8.2269 4.9878 20.2609 -10.3980 -9.8630 -27.5789 8.2269 4.9878 106.6825 8.3798 95.5889 -27.8658 71.9832 -48.1032 -46.1090 15.1379 10.1745 29.6582 -21083.8534 -1543.9165 -2900.3835 -1581.6427 -653.9507 -378.5482 116.2689 326.1896 199.3814 -4515.6376 -3761.2804 -912.9028 157.6407 -13.8215 -324.3730 0 -1899.0239822 5.807E-9 4.854E-6 15.0635124,-7.730643,-7.3328694,-20.5042273,6.1165003,3.7083282 C01 [X(C17H23N3O9S1)] 1.0089242 -0.2650156 -1.8275661 @ -0.000003589 -0.000001494 -0.000002625 -0.000008208 0.000002673 0.000010766 -0.000000236 0.000005777 -0.000002396 0.000006367 -0.000002606 -0.000010580 0.000000209 0.000003041 0.000003657 0.000000862 0.000010866 -0.000002286 -0.000001394 0.000006615 -0.000008283 0.000000447 0.000005042 0.000001307 -0.000003803 -0.000000584 -0.000012113 -0.000000075 -0.000001272 0.000004173 -0.000002296 -0.000008286 0.000001509 0.000005661 0.000002818 0.000001860 -0.000009502 -0.000007289 -0.000004258 -0.000002760 0.000009466 -0.000004996 0.000001325 -0.000000558 0.000009561 0.000009515 0.000009113 0.000001016 -0.000006374 0.000009005 0.000000064 0.000007863 0.000003454 -0.000001457 0.000008147 -0.000004929 -0.000000415 0.000005512 0.000003240 -0.000000092 -0.000019432 -0.000001821 0.000001351 0.000001372 0.000003987 0.000002338 -0.000001693 -0.000003920 -0.000000330 0.000004007 -0.000001463 0.000003790 -0.000003666 0.000002960 -0.000002720 0.000005287 -0.000003639 -0.000001080 -0.000006188 -0.000008919 -0.000000301 0.000003095 -0.000007956 0.000015256 0.000002521 -0.000003048 -0.000009484 0.000001773 -0.000004195 0.000000031 0.000000528 0.000002025 0.000003123 -0.000006150 -0.000004578 -0.000000283 -0.000002704 -0.000003292 0.000001393 -0.000000766 -0.000002650 -0.000000436 0.000002632 0.000001170 -0.000002100 0.000003317 0.000005317 -0.000001906 0.000000140 0.000000181 -0.000002970 0.000001676 0.000001307 -0.000003419 -0.000001171 0.000002407 0.000008574 -0.000002753 0.000000443 0.000007561 0.000003117 0.000001032 0.000007446 -0.000000508 -0.000002554 0.000000170 0.000001270 0.000001002 0.000001459 0.000000902 -0.000001953 -0.000003993 -0.000000662 -0.000000175 -0.000005535 0.000000154 -0.000004936 -0.000003397 -0.000000351 0.000009664 -0.000001635 0.000002424 -0.000002996 0.000002776 0.000006748 -0.000007082 0.000000819 -0.000000955 -0.000002464 -0.000000748 -0.000000594 -0.000006606 -0.000000399 -0.000000451 -0.000004007 0.000001551 -0.000000589 0.000002665 -0.000001314 422.26159999999976 AuxInfo=1/0/N:30,24,25,26,23,21,19,28,18,27,20,17,29,22,16,15,14,13,12,11,9,5,8,10,6,7,3,2,4,1/CRV:8.3,9.3,11.3,12.3,13.3,14.3,15.3,21.1,22.1,24.1,26.1,27.1/rA:53SOO1OO1OO1OO1O1NNNCCC3C3C3CC3CC3CCCCCC3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s2s12;s1s11s14;s3s11s14;s11;s17;s1s18;s5s12;s4s18;s6s7s17;s20;s2;s23;s25;s13s26;s4s9;s8s10s27;s28;s15;s12;s19;s19;s21;s21;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s6;s13;s13;s30;s30;s30;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000170580 EM64L-G09RevD.01 6-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C17H23N3O9S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 422.26159999999976 0 1 AuxInfo=1/0/N:30,24,25,26,23,21,19,28,18,27,20,17,29,22,16,15,14,13,12,11,9,5,8,10,6,7,3,2,4,1/CRV:8.3,9.3,11.3,12.3,13.3,14.3,15.3,21.1,22.1,24.1,26.1,27.1/rA:53SOO1OO1OO1OO1O1NNNCCC3C3C3CC3CC3CCCCCC3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s2s12;s1s11s14;s3s11s14;s11;s17;s1s18;s5s12;s4s18;s6s7s17;s20;s2;s23;s25;s13s26;s4s9;s8s10s27;s28;s15;s12;s19;s19;s21;s21;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s6;s13;s13;s30;s30;s30;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27698.inp" -scrdir="/scratch/" chk=000170580-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 000170580 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 32 16 16 16 16 16 16 16 16 16 14 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000181 0.000049 0.124345 0.023817 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.769576e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3108.6943993206 354 824 354 117 117 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 53 53 53 1.00e+00 60 F C17H23N3O9S 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 0 422.26159999999976 AuxInfo=1/0/N:30,24,25,26,23,21,19,28,18,27,20,17,29,22,16,15,14,13,12,11,9,5,8,10,6,7,3,2,4,1/CRV:8.3,9.3,11.3,12.3,13.3,14.3,15.3,21.1,22.1,24.1,26.1,27.1/rA:53SOO1OO1OO1OO1O1NNNCCC3C3C3CC3CC3CCCCCC3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s2s12;s1s11s14;s3s11s14;s11;s17;s1s18;s5s12;s4s18;s6s7s17;s20;s2;s23;s25;s13s26;s4s9;s8s10s27;s28;s15;s12;s19;s19;s21;s21;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s6;s13;s13;s30;s30;s30;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2711044 0.0497038 0.0463251 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= 26565 NPrTT= 135119 LenC2= 18971 LenP2D= 56093. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 354 RedAO= T EigKep= 1.35D-03 NBF= 354 NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 354 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= 317 317 318 318 318 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1898.27026612744 -1896.46305661855 1.807209508895 -1897.75258481141 -1.289528192865 -1898.53074467437 -0.778159862953 -1898.90593901609 -0.375194341719 -1899.00246703326 -0.096528017169 -1899.00547768799 -0.003010654732 -1899.02257682742 -0.017099139429 -1899.02329408396 -0.000717256542 -1899.02378053666 -0.000486452696 -1899.02390245781 -0.000121921153 -1899.02391407939 -0.000011621586 -1899.02388519559 0.000028883805 -1899.02388327975 0.000001915835 -1899.02388713752 -0.000003857767 -1899.02389052134 -0.000003383821 -1899.02389084686 -0.000000325515 -1899.02389086536 -0.000000018505 -1899.02389086607 -0.000000000704 -1899.02389086613 -0.000000000060 -1899.02389086622 -0.000000000096 -1899.02389087 21 1.891285622867e+03 -1.067759569068e+04 3.778591777628e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 399436 IEndB= 399436 NGot= 939524096 MDV= 939266971 LenX= 939266971 LenY= 939141214 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= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 939523208 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= 580000000 NMat= 162 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= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 2.77D-14 1.00D-09 XBig12= 4.24D+02 9.12D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 2.77D-14 1.00D-09 XBig12= 1.98D+02 3.26D+00. 159 vectors produced by pass 2 Test12= 2.77D-14 1.00D-09 XBig12= 1.05D+00 8.05D-02. 159 vectors produced by pass 3 Test12= 2.77D-14 1.00D-09 XBig12= 7.57D-04 1.91D-03. 125 vectors produced by pass 4 Test12= 2.77D-14 1.00D-09 XBig12= 1.49D-07 3.23D-05. 13 vectors produced by pass 5 Test12= 2.77D-14 1.00D-09 XBig12= 1.20D-11 3.04D-07. 3 vectors produced by pass 6 Test12= 2.77D-14 1.00D-09 XBig12= 3.01D-15 3.01D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 777 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 263.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 328.918 -40.434 259.092 -16.728 -5.742 201.911 469.299 -104.206 527.164 -35.876 0.152 384.137 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9255.500S Wed Sep 6 10:55:36 2017 -88.11146 -18.82580 -18.82229 -18.81789 -18.78719 -18.78569 -18.77980 -18.77538 -18.77512 -18.73942 -14.07344 -14.04268 -13.97559 -10.06210 -10.04872 -10.04264 -10.03277 -10.02600 -10.00963 -9.99658 -9.99215 -9.97472 -9.96419 -9.96261 -9.95530 -9.94269 -9.92287 -9.91093 -9.89806 -9.88970 -7.71248 -5.73532 -5.73203 -5.72103 -1.03629 -1.02486 -1.02249 -0.99442 -0.97075 -0.95536 -0.94924 -0.94677 -0.94492 -0.92361 -0.85483 -0.81300 -0.79480 -0.75873 -0.72574 -0.72090 -0.69357 -0.68080 -0.66361 -0.65128 -0.62832 -0.62334 -0.61288 -0.58276 -0.57261 -0.54889 -0.53593 -0.52466 -0.52221 -0.51276 -0.48247 -0.47942 -0.47374 -0.46561 -0.45282 -0.44960 -0.44904 -0.44077 -0.43768 -0.42808 -0.42407 -0.42325 -0.42186 -0.42003 -0.41274 -0.40695 -0.40616 -0.40168 -0.39523 -0.38999 -0.38295 -0.38028 -0.37935 -0.37529 -0.36904 -0.36717 -0.35799 -0.35286 -0.35129 -0.34776 -0.34721 -0.33501 -0.33214 -0.32880 -0.32128 -0.30446 -0.29951 -0.29891 -0.29179 -0.29000 -0.28607 -0.28288 -0.27778 -0.25762 -0.25179 -0.24850 -0.24148 -0.23913 -0.22758 -0.22584 -0.21783 -0.20270 -0.18197 -0.11173 -0.06471 -0.06374 -0.05723 -0.04169 -0.02932 -0.01955 0.00482 0.03144 0.03224 0.04121 0.04353 0.05629 0.06369 0.06767 0.07317 0.07999 0.09123 0.09783 0.10394 0.10596 0.10890 0.11353 0.11811 0.11939 0.12165 0.12924 0.13199 0.13759 0.14066 0.14475 0.14645 0.15336 0.15606 0.15971 0.16126 0.16508 0.16849 0.17030 0.17725 0.17827 0.18230 0.18607 0.18852 0.19146 0.19725 0.20120 0.20355 0.20494 0.21847 0.22305 0.22568 0.23196 0.23598 0.24070 0.24398 0.25062 0.25352 0.25561 0.26109 0.26688 0.26929 0.27976 0.28347 0.28836 0.29492 0.29753 0.30111 0.30907 0.31975 0.32192 0.33041 0.33140 0.34144 0.34652 0.35115 0.35582 0.36306 0.36403 0.36878 0.37874 0.38021 0.39206 0.39540 0.40146 0.40529 0.41442 0.41572 0.42107 0.42561 0.43016 0.43740 0.44315 0.45176 0.46195 0.46538 0.47154 0.47773 0.47934 0.48547 0.49633 0.49693 0.50387 0.51109 0.52140 0.52278 0.54019 0.54318 0.55124 0.57178 0.57289 0.58330 0.59122 0.60192 0.60355 0.61060 0.61527 0.62563 0.63783 0.65009 0.65618 0.66184 0.66579 0.67924 0.68172 0.69189 0.71374 0.71829 0.72355 0.73696 0.74292 0.74986 0.76438 0.77330 0.78255 0.78992 0.79857 0.80755 0.80904 0.81680 0.83002 0.83581 0.84261 0.84371 0.85093 0.86050 0.86417 0.87308 0.88606 0.90530 0.91348 0.92358 0.92660 0.93643 0.95573 0.96141 0.96670 0.97445 0.97940 0.98772 1.00017 1.01376 1.02248 1.02650 1.03228 1.03746 1.04505 1.04995 1.05954 1.07140 1.08221 1.09624 1.10555 1.11137 1.13760 1.14151 1.14725 1.15469 1.17265 1.18361 1.20245 1.21406 1.23603 1.25702 1.25852 1.27262 1.28316 1.30051 1.32475 1.33070 1.41491 1.46022 1.48587 1.51212 1.57147 1.62374 1.62784 1.64753 1.67854 1.68922 1.71416 1.72748 1.81208 5.12294 5.14434 5.26223 7.40817 22.31056 22.35089 22.37581 22.43869 22.45468 22.50106 22.51581 22.52984 22.55960 22.56718 22.59074 22.59427 22.60000 22.61198 22.65481 22.67991 22.71103 31.47966 31.48721 31.52167 41.43784 41.45487 41.48383 41.50955 41.51278 41.52224 41.53771 41.54963 41.59361 191.65448 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 S O O O O O O O O O N N N 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 0.184169 -0.234466 -0.141055 -0.255214 -0.220273 -0.392652 -0.239609 -0.411120 -0.249190 -0.239204 -0.164146 -0.452394 -0.644593 0.264176 -0.556096 0.155665 0.167511 0.388461 -0.809364 0.246197 -0.487747 0.123800 -0.566156 -0.529508 -0.368535 -0.343953 -0.188539 0.304282 0.148661 -0.749217 0.327990 0.319145 0.293060 0.308035 0.265166 0.292306 0.217773 0.240743 0.265642 0.203907 0.239393 0.233384 0.249309 0.204575 0.217150 0.256188 0.394740 0.313795 0.279357 0.255976 0.248168 0.250099 0.384208 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S O O O O O O O O O N N N C C C C C C C C C C C C C C C C C 0.184169 -0.234466 -0.141055 -0.255214 -0.220273 0.002088 -0.239609 -0.026912 -0.249190 -0.239204 -0.164146 -0.133249 -0.051442 0.264176 -0.228106 0.155665 0.167511 0.388461 -0.208269 0.246197 0.069726 0.123800 -0.107639 0.179434 0.114158 0.077772 0.067649 0.304282 0.148661 0.005026 0.00000 9.73217553e-01 -1.76573741e+00 6.02397899e-01 3.28917506e+02 -4.04338876e+01 2.59091664e+02 -1.67276173e+01 -5.74164965e+00 2.01911141e+02 -16.0691 -9.7536 -4.9727 -1.4473 -0.0001 0.0013 0.0015 4.0741 14.6451 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -15.8976 -4.5328 14.3398 20.4129 27.7176 28.8750 40.0622 45.2295 52.1451 55.8762 63.5480 73.6397 83.7998 85.6107 95.3685 96.5124 115.4955 125.3362 134.7997 143.5432 146.4898 153.5152 165.2930 178.2150 200.3634 212.3835 221.7298 257.8998 264.8216 272.9417 285.9892 287.9374 301.4854 319.2289 331.3962 338.8929 353.5657 390.7616 417.9686 433.6871 451.9368 470.2507 472.3245 496.3522 498.8564 541.1461 544.7849 570.2055 573.7800 584.1911 607.7508 611.7841 615.5639 627.1975 644.2247 648.4109 688.2684 692.0671 715.1045 723.9820 734.2168 741.8054 750.8310 786.8749 793.6976 796.3967 800.8881 846.2632 858.6617 897.2416 905.3159 922.8006 943.5951 953.8293 972.1248 992.2191 1007.1870 1022.5891 1026.7655 1042.6502 1049.8925 1056.1752 1067.4596 1071.0887 1087.3765 1103.3338 1107.7610 1122.3804 1134.8681 1149.2833 1165.5901 1166.7795 1188.8420 1193.4424 1199.7908 1202.3563 1205.9999 1213.4730 1240.9367 1249.5089 1266.4723 1270.7821 1281.4962 1289.5471 1299.3277 1301.2989 1342.1623 1349.6774 1365.0224 1380.1215 1384.4765 1384.7233 1427.6694 1430.4534 1440.5515 1447.2097 1452.0712 1453.7483 1453.9229 1465.0614 1466.4166 1478.2355 1481.5853 1613.4813 1617.4734 1630.1614 1637.9073 1647.5087 1663.2483 1741.1259 2936.8836 2965.8317 2966.0356 2984.8535 2996.9297 3008.2181 3012.4152 3013.9293 3018.4601 3040.5615 3068.5236 3077.5099 3078.0538 3080.1300 3099.2663 3129.0369 3143.5747 3144.4163 3462.1078 3492.6503 3517.4038 3533.7457 3637.5210 3.5982 5.8861 7.2427 5.2016 4.9886 7.2373 2.2161 3.1045 2.6878 4.1657 4.5085 4.9700 4.5906 6.1769 2.6563 2.4119 3.4531 3.0836 4.0864 1.4905 3.2732 2.6452 3.2317 4.9196 6.0350 4.5585 6.9843 4.7562 4.8759 6.7748 6.1140 4.2230 4.3872 5.3724 3.6207 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