Gaussian 09 GINC-KIMIK2064 CBGUSER 000060575 EM64L-G09RevD.01 4-Jun-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 343.24600319999973 0 1 AuxInfo=1/0/N:27,26,24,25,23,22,19,20,21,18,12,7,8,11,9,10,16,15,6,17,13,14,1,4,5,2,3/E:(3,4)(7,8)(12,13)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,18.3,20.3,21.3,22.3,26.1/rA:54FO1ONNCCCCCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s4s7;s4s8;s4;s11;s5;s2s5;s12;s3s14;s1s13;s13;s15;s15;s17;s18;s21s22;s19;s20;s24s25;s3;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s16;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31814.inp" -scrdir="/scratch/" chk=000060575.chk nprocshared=4 mem=3GB #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 000060575 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 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 22 23 24 24 25 25 26 27 27 27 17 14 16 27 9 10 11 6 13 14 7 8 28 9 29 30 10 31 32 33 34 35 36 12 37 38 15 39 40 17 18 16 19 20 41 42 21 22 43 24 44 25 45 23 46 23 47 48 26 49 26 50 51 52 53 54 1.3408 1.2346 1.4118 1.4247 1.4694 1.4694 1.4628 1.4417 1.4603 1.4229 1.5284 1.529 1.0976 1.5298 1.0956 1.0966 1.5296 1.0969 1.0957 1.0981 1.097 1.0928 1.098 1.5292 1.0987 1.0981 1.5079 1.0982 1.0945 1.3635 1.3636 1.5179 1.3868 1.3868 1.0941 1.0946 1.3948 1.395 1.0848 1.3948 1.0863 1.3949 1.0863 1.3949 1.086 1.3947 1.086 1.086 1.3948 1.0861 1.3949 1.086 1.0861 1.0943 1.0932 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 16 9 9 10 6 6 13 5 5 5 7 7 8 6 6 6 9 9 29 6 6 6 10 10 31 4 4 4 7 7 33 4 4 4 8 8 35 4 4 4 12 12 37 11 11 11 15 15 39 5 5 17 2 2 5 12 12 19 3 3 3 14 14 41 1 1 13 13 13 22 15 15 24 15 15 25 17 17 23 18 18 23 21 21 22 19 19 26 20 20 26 24 24 25 3 3 3 52 52 53 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 27 10 11 11 13 14 14 7 8 28 8 28 28 9 29 30 29 30 30 10 31 32 31 32 32 7 33 34 33 34 34 8 35 36 35 36 36 12 37 38 37 38 38 15 39 40 39 40 40 17 18 18 5 16 16 19 20 20 14 41 42 41 42 42 13 21 21 22 43 43 24 44 44 25 45 45 23 46 46 23 47 47 22 48 48 26 49 49 26 50 50 25 51 51 52 53 54 53 54 54 111.8939 111.1908 110.4635 110.4747 118.4337 123.1325 118.4338 110.8659 111.1042 108.3343 110.2004 108.1234 108.1033 111.2976 111.7547 110.2687 106.7311 109.5914 107.0428 111.2709 110.1597 111.6911 109.7597 106.9043 106.9092 111.1527 110.8698 109.8514 109.5467 108.0843 107.2158 111.1271 112.1404 111.0549 104.9917 109.7218 107.5728 110.9905 110.9857 109.3287 110.2855 108.4774 106.6399 111.5325 110.3707 112.8549 109.5564 106.3529 105.9354 117.7593 117.4995 124.7412 126.3213 117.4121 116.2251 119.4098 119.4159 121.1744 109.6885 108.6187 109.0096 109.5493 109.2856 110.6727 122.8912 119.4815 117.6273 117.6227 122.6188 119.7529 119.4179 121.1746 119.4072 119.4062 121.1332 119.4605 120.0065 119.9857 120.0078 120.0022 119.9919 120.0056 120.0001 119.9955 120.0044 119.9958 120.0115 119.9926 120.0001 120.0043 119.9956 120.0055 120.0007 119.9938 110.4405 108.2893 110.4424 108.6858 110.2197 108.7032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 27 27 27 16 16 16 10 10 10 11 11 11 9 9 9 11 11 11 9 9 9 10 10 10 13 13 13 14 14 14 6 6 14 14 6 6 13 13 5 5 5 8 8 8 28 28 28 5 5 5 7 7 7 28 28 28 6 6 6 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 4 4 4 37 37 37 38 38 38 11 11 39 39 40 40 5 5 18 18 5 5 17 17 2 2 2 5 5 5 12 12 20 20 12 12 19 19 1 1 13 13 13 13 43 43 15 15 44 44 15 15 45 45 17 17 46 46 18 18 47 47 19 19 49 49 20 20 50 50 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 16 16 16 27 27 27 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 6 6 6 6 6 6 13 13 13 13 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 14 41 42 52 53 54 7 33 34 7 33 34 8 35 36 8 35 36 12 37 38 12 37 38 7 8 28 7 8 28 17 18 17 18 2 16 2 16 9 29 30 9 29 30 9 29 30 10 31 32 10 31 32 10 31 32 4 33 34 4 33 34 4 33 34 4 35 36 4 35 36 4 35 36 15 39 40 15 39 40 15 39 40 19 20 19 20 19 20 1 21 1 21 22 43 22 43 3 41 42 3 41 42 24 44 24 44 25 45 25 45 23 46 23 46 23 47 23 47 26 49 26 49 26 50 26 50 22 48 22 48 21 48 21 48 25 51 25 51 24 51 24 51 179.9972 -60.2952 60.3741 61.1549 -179.9454 -61.0234 59.0918 -63.012 178.6668 -177.8767 60.0196 -58.3016 -59.1404 -176.3095 63.299 177.8345 60.6654 -59.7261 174.6452 -62.3377 55.0211 -61.9074 61.1097 178.4684 -61.5119 61.3916 179.9974 118.4875 -118.6089 -0.0031 90.0714 -89.9994 -89.9281 90.0011 -0.0037 -177.5875 179.9958 2.412 175.8725 56.6475 -62.2836 52.4477 -66.7773 174.2915 -65.5092 175.2659 56.3347 -175.7801 62.2555 -56.396 -52.4941 -174.4585 66.8899 65.4751 -56.4893 -175.1408 -55.9699 66.8988 -176.5928 66.2096 -170.9218 -54.4134 -178.2061 -55.3375 61.1709 56.0558 177.5056 -67.1517 178.2519 -60.2983 55.0444 -66.142 55.3078 170.6505 -179.0798 -57.0498 61.2656 57.5005 179.5304 -62.1541 -58.9482 63.0817 -178.6028 -89.9766 89.994 147.525 -32.5045 33.4534 -146.5761 -0.0034 179.9204 -179.927 -0.0032 -179.9296 -0.7881 -0.0058 179.1357 -0.4789 -119.6156 118.9751 177.3282 58.1915 -63.2177 179.9891 0.15 0.0191 -179.82 -179.9836 -0.0948 -0.0137 179.8752 179.9423 -0.045 0.0158 -179.9715 0.0021 179.8068 -179.165 0.6397 -0.0209 -179.9512 179.8211 -0.1092 0.01 179.9704 -179.8807 0.0797 -0.0195 -179.9574 179.9678 0.0299 0.0103 179.9482 -179.7944 0.1435 0.0176 -179.9662 179.9479 -0.0359 -0.0121 179.9717 -179.9725 0.0113 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 309 324 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 118989 LenC2= 18270 LenP2D= 55580. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 6.37D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 309 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00078 0.00114 0.00285 0.00440 0.00635 0.00664 0.00718 0.00992 0.01015 0.01042 0.01372 0.01463 0.01599 0.01623 0.01831 0.02109 0.02155 0.02157 0.02157 0.02157 0.02157 0.02158 0.02161 0.02162 0.02179 0.02206 0.02215 0.02241 0.02246 0.02335 0.02366 0.02513 0.02709 0.03299 0.03977 0.04080 0.04250 0.04304 0.04469 0.04633 0.04930 0.05114 0.05531 0.05579 0.05712 0.05747 0.05963 0.06183 0.06468 0.07440 0.07575 0.07819 0.07828 0.08671 0.09013 0.09096 0.09148 0.09421 0.09519 0.10013 0.10600 0.11534 0.12237 0.12551 0.12912 0.13845 0.14033 0.15596 0.15956 0.15992 0.15999 0.16000 0.16000 0.16000 0.16001 0.16002 0.16004 0.16021 0.16061 0.16331 0.17017 0.19037 0.19883 0.20964 0.21884 0.21976 0.22001 0.22005 0.22232 0.22662 0.23381 0.23486 0.24853 0.24966 0.24987 0.25107 0.25243 0.26681 0.27845 0.28207 0.28642 0.29178 0.29498 0.29666 0.30625 0.31796 0.32817 0.33838 0.33873 0.33895 0.33901 0.33916 0.34008 0.34023 0.34024 0.34057 0.34207 0.34261 0.34297 0.34330 0.34344 0.34368 0.34458 0.34501 0.34564 0.34956 0.35077 0.35246 0.35256 0.35269 0.35272 0.35273 0.35276 0.35281 0.35462 0.35835 0.36656 0.38349 0.41446 0.41790 0.42329 0.42643 0.42924 0.43213 0.43907 0.44773 0.46330 0.46471 0.46499 0.46707 0.47667 0.48435 0.51430 0.52306 0.54288 0.88668 RFO step: Lambda=-2.33514394D-08. 1 2 0.00071954 0.00000038 0.00000021 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 2.66400 2.38094 2.74277 2.76219 2.80821 2.80619 2.80196 2.83260 2.71729 2.66416 2.91666 2.92259 2.09259 2.91619 2.09134 2.08974 2.91600 2.08983 2.09095 2.12064 2.08948 2.08667 2.12145 2.93586 2.11715 2.09133 2.87441 2.08890 2.09071 2.67631 2.68018 2.90555 2.68224 2.68167 2.10685 2.10246 2.65181 2.66911 2.06805 2.67064 2.07408 2.67077 2.07378 2.67085 2.06738 2.67351 2.06865 2.06878 2.67273 2.07137 2.67274 2.07144 2.07086 2.10047 2.08027 2.10141 1.94509 1.93157 1.95887 1.97374 2.08287 2.05918 2.13926 1.96814 1.96919 1.81355 1.91855 1.90514 1.88387 1.91474 1.92611 1.92371 1.89347 1.91462 1.89078 1.91751 1.91656 1.92298 1.91653 1.89161 1.89838 1.93971 1.94338 1.89119 1.90352 1.91191 1.87273 1.93620 1.90455 1.93621 1.90851 1.90511 1.87199 1.96939 1.95594 1.88223 1.90388 1.88687 1.86101 1.94661 1.87823 1.91295 1.93687 1.91523 1.87210 2.11766 2.12353 2.04182 2.12522 2.14732 2.01053 2.10929 2.10787 2.06541 1.89292 1.93774 1.93601 1.89065 1.92805 1.87820 2.06729 2.06317 2.15270 2.11236 2.06528 2.10543 2.11096 2.08282 2.08938 2.11124 2.08149 2.09043 2.06663 2.08854 2.12800 2.09751 2.09021 2.09545 2.09532 2.08712 2.10074 2.09661 2.09281 2.09377 2.09639 2.09274 2.09405 2.08577 2.09866 2.09875 1.94697 1.84805 1.95383 1.90886 1.89707 1.90812 -3.02904 -0.95371 1.13379 1.05735 3.13241 -1.07286 1.04415 -1.08181 -3.13747 -3.01593 1.14129 -0.91437 -1.04226 3.13713 1.07835 3.02603 0.92223 -1.13655 2.80440 -1.32138 0.72164 -1.27839 0.87901 2.92204 -0.78973 1.39689 -2.85044 2.28797 -1.80860 0.22726 1.72253 -1.39802 -1.35211 1.81053 0.05271 -3.07314 3.12820 0.00236 -3.09973 1.09807 -0.98967 0.96963 -1.11576 3.07968 -1.09355 3.10424 1.01651 3.09848 0.98884 -1.10181 -0.97146 -3.08110 1.11143 1.10481 -1.00483 -3.09548 -1.00799 1.14103 -3.09726 1.09729 -3.03688 -0.99198 -3.12353 -0.97452 1.07038 1.00743 3.10888 -1.13132 3.11710 -1.06464 0.97835 -1.09455 1.00690 3.04988 -3.06350 -0.93526 1.09516 1.03377 -3.12118 -1.09076 -0.98343 1.14481 -3.10796 -1.50431 1.59916 2.68487 -0.49485 0.61890 -2.56082 0.02505 -3.12226 -3.13664 -0.00077 3.11672 -0.04119 -0.00469 3.12058 0.30111 -1.80368 2.42634 -2.85646 1.32194 -0.73122 3.10535 -0.04467 0.00098 3.13414 -3.10579 0.04273 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0.00000 0.00004 -0.00010 -0.00008 -0.00002 0.00000 0.00003 0.00000 -0.00001 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 -0.00004 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00003 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 2.66387 2.38101 2.74287 2.76215 2.80818 2.80616 2.80196 2.83257 2.71728 2.66407 2.91668 2.92265 2.09259 2.91617 2.09135 2.08974 2.91596 2.08983 2.09095 2.12065 2.08948 2.08668 2.12147 2.93584 2.11716 2.09132 2.87439 2.08891 2.09071 2.67638 2.68019 2.90550 2.68225 2.68169 2.10686 2.10246 2.65181 2.66910 2.06806 2.67063 2.07408 2.67075 2.07379 2.67084 2.06739 2.67350 2.06865 2.06878 2.67273 2.07137 2.67275 2.07144 2.07086 2.10050 2.08027 2.10143 1.94499 1.93163 1.95893 1.97376 2.08291 2.05919 2.13924 1.96820 1.96926 1.81349 1.91854 1.90513 1.88382 1.91473 1.92607 1.92371 1.89353 1.91462 1.89077 1.91743 1.91655 1.92298 1.91654 1.89166 1.89842 1.93970 1.94339 1.89118 1.90349 1.91196 1.87273 1.93620 1.90453 1.93624 1.90857 1.90506 1.87197 1.96937 1.95593 1.88221 1.90387 1.88695 1.86098 1.94660 1.87831 1.91290 1.93685 1.91526 1.87208 2.11763 2.12356 2.04181 2.12521 2.14729 2.01057 2.10935 2.10783 2.06539 1.89290 1.93769 1.93598 1.89065 1.92817 1.87818 2.06730 2.06321 2.15266 2.11239 2.06522 2.10546 2.11097 2.08280 2.08938 2.11125 2.08148 2.09044 2.06667 2.08852 2.12799 2.09749 2.09022 2.09546 2.09533 2.08710 2.10075 2.09661 2.09280 2.09377 2.09639 2.09273 2.09406 2.08576 2.09866 2.09875 1.94703 1.84806 1.95384 1.90884 1.89701 1.90813 -3.03046 -0.95518 1.13224 1.05768 3.13275 -1.07250 1.04408 -1.08185 -3.13751 -3.01589 1.14137 -0.91429 -1.04228 3.13704 1.07829 3.02586 0.92201 -1.13675 2.80368 -1.32212 0.72085 -1.27896 0.87841 2.92139 -0.78979 1.39691 -2.85048 2.28814 -1.80835 0.22744 1.72272 -1.39794 -1.35215 1.81037 0.05275 -3.07300 3.12848 0.00273 -3.09952 1.09823 -0.98947 0.96970 -1.11573 3.07976 -1.09339 3.10436 1.01666 3.09825 0.98865 -1.10204 -0.97157 -3.08117 1.11132 1.10465 -1.00496 -3.09565 -1.00793 1.14108 -3.09720 1.09733 -3.03684 -0.99194 -3.12347 -0.97446 1.07044 1.00751 3.10898 -1.13125 3.11712 -1.06460 0.97835 -1.09445 1.00701 3.04997 -3.06369 -0.93544 1.09497 1.03360 -3.12134 -1.09093 -0.98361 1.14465 -3.10813 -1.50474 1.59869 2.68436 -0.49539 0.61841 -2.56134 0.02507 -3.12233 -3.13652 -0.00072 3.11678 -0.04110 -0.00475 3.12056 0.30108 -1.80363 2.42635 -2.85658 1.32189 -0.73131 3.10532 -0.04472 0.00098 3.13413 -3.10575 0.04280 -0.00138 -3.13601 -3.14154 -0.00483 0.00584 -3.14064 0.00501 3.14038 -3.11993 0.01544 -0.00082 3.13692 -3.13394 0.00380 0.00163 -3.13546 3.13622 -0.00086 -0.00553 3.13899 3.14106 0.00239 0.00030 3.13894 -3.13505 0.00359 0.00102 3.13816 -3.13671 0.00043 -0.00142 -3.13856 3.13566 -0.00148 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000007 0.003944 0.000720 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.150143e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 22 23 24 24 25 25 26 27 27 27 17 14 16 27 9 10 11 6 13 14 7 8 28 9 29 30 10 31 32 33 34 35 36 12 37 38 15 39 40 17 18 16 19 20 41 42 21 22 43 24 44 25 45 23 46 23 47 48 26 49 26 50 51 52 53 54 1.4097 1.2599 1.4514 1.4617 1.486 1.485 1.4827 1.4989 1.4379 1.4098 1.5434 1.5466 1.1074 1.5432 1.1067 1.1058 1.5431 1.1059 1.1065 1.1222 1.1057 1.1042 1.1226 1.5536 1.1204 1.1067 1.5211 1.1054 1.1064 1.4162 1.4183 1.5376 1.4194 1.4191 1.1149 1.1126 1.4033 1.4124 1.0944 1.4132 1.0976 1.4133 1.0974 1.4134 1.094 1.4148 1.0947 1.0948 1.4143 1.0961 1.4144 1.0962 1.0959 1.1115 1.1008 1.112 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 16 9 9 10 6 6 13 5 5 5 7 7 8 6 6 6 9 9 29 6 6 6 10 10 31 4 4 4 7 7 33 4 4 4 8 8 35 4 4 4 12 12 37 11 11 11 15 15 39 5 5 17 2 2 5 12 12 19 3 3 3 14 14 41 1 1 13 13 13 22 15 15 24 15 15 25 17 17 23 18 18 23 21 21 22 19 19 26 20 20 26 24 24 25 3 3 3 52 52 53 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 27 10 11 11 13 14 14 7 8 28 8 28 28 9 29 30 29 30 30 10 31 32 31 32 32 7 33 34 33 34 34 8 35 36 35 36 36 12 37 38 37 38 38 15 39 40 39 40 40 17 18 18 5 16 16 19 20 20 14 41 42 41 42 42 13 21 21 22 43 43 24 44 44 25 45 45 23 46 46 23 47 47 22 48 48 26 49 49 26 50 50 25 51 51 52 53 54 53 54 54 111.4454 110.6711 112.2348 113.0871 119.3399 117.9825 122.5707 112.7664 112.826 103.9088 109.925 109.1565 107.9381 109.7062 110.358 110.2206 108.488 109.6995 108.334 109.8654 109.8106 110.1788 109.809 108.3814 108.7694 111.1374 111.3474 108.3574 109.0639 109.5446 107.2998 110.936 109.1226 110.9366 109.3498 109.155 107.2574 112.8376 112.0669 107.8441 109.0845 108.1094 106.6278 111.5324 107.6147 109.6041 110.9747 109.7347 107.2636 121.3328 121.6694 116.9874 121.7661 123.0327 115.1947 120.8536 120.7722 118.3393 108.4563 111.0245 110.9251 108.3261 110.4694 107.6132 118.4472 118.2112 123.3408 121.0292 118.3317 120.6324 120.9489 119.3367 119.7126 120.9651 119.2608 119.7729 118.4094 119.6647 121.9253 120.1786 119.7602 120.0603 120.0532 119.5833 120.3633 120.1266 119.9091 119.9639 120.1143 119.9049 119.9803 119.5057 120.2445 120.2493 111.5534 105.8856 111.9464 109.3696 108.6941 109.3272 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 27 27 27 16 16 16 10 10 10 11 11 11 9 9 9 11 11 11 9 9 9 10 10 10 13 13 13 14 14 14 6 6 14 14 6 6 13 13 5 5 5 8 8 8 28 28 28 5 5 5 7 7 7 28 28 28 6 6 6 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 4 4 4 37 37 37 38 38 38 11 11 39 39 40 40 5 5 18 18 5 5 17 17 2 2 2 5 5 5 12 12 20 20 12 12 19 19 1 1 13 13 13 13 43 43 15 15 44 44 15 15 45 45 17 17 46 46 18 18 47 47 19 19 49 49 20 20 50 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 16 16 16 27 27 27 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 6 6 6 6 6 6 13 13 13 13 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 14 41 42 52 53 54 7 33 34 7 33 34 8 35 36 8 35 36 12 37 38 12 37 38 7 8 28 7 8 28 17 18 17 18 2 16 2 16 9 29 30 9 29 30 9 29 30 10 31 32 10 31 32 10 31 32 4 33 34 4 33 34 4 33 34 4 35 36 4 35 36 4 35 36 15 39 40 15 39 40 15 39 40 19 20 19 20 19 20 1 21 1 21 22 43 22 43 3 41 42 3 41 42 24 44 24 44 25 45 25 45 23 46 23 46 23 47 23 47 26 49 26 49 26 50 26 50 22 48 22 48 21 48 21 48 25 51 25 51 24 51 24 -173.551 -54.6438 64.9615 60.5818 179.4739 -61.4704 59.8257 -61.983 -179.7636 -172.8001 65.3912 -52.3894 -59.717 179.7441 61.785 173.3787 52.8397 -65.1193 160.6802 -75.7097 41.3471 -73.2463 50.3638 167.4207 -45.2479 80.0357 -163.318 131.0912 -103.6252 13.0212 98.6937 -80.1004 -77.4699 103.736 3.0199 -176.0778 179.2329 0.1352 -177.6015 62.9146 -56.704 55.5555 -63.9285 176.4529 -62.6559 177.8601 58.2415 177.5301 56.6563 -63.1291 -55.6604 -176.5341 63.6804 63.3012 -57.5725 -177.358 -57.7534 65.3761 -177.4598 62.8702 -174.0003 -56.8361 -178.9652 -55.8357 61.3285 57.7218 178.1259 -64.8197 178.5965 -60.9993 56.055 -62.7131 57.6911 174.7455 -175.5255 -53.5865 62.7479 59.2307 -178.8302 -62.4958 -56.3462 65.5928 -178.0728 -86.1906 91.6249 153.8317 -28.3528 35.4603 -146.7242 1.4354 -178.8925 -179.7163 -0.0443 178.5751 -2.3601 -0.2689 178.7958 17.2521 -103.3433 139.0192 -163.6629 75.7417 -41.8958 177.9237 -2.5596 0.0562 179.5729 -177.9486 2.4483 -0.0793 -179.6824 -179.9915 -0.2723 0.3358 -179.9451 0.285 179.9304 -178.7582 0.8871 -0.0465 179.7327 -179.5614 0.2178 0.0928 -179.6484 179.6938 -0.0473 -0.3166 179.8502 179.9709 0.1377 0.0171 179.8489 -179.6272 0.2047 0.0579 179.8034 -179.7212 0.0243 -0.0807 -179.8262 179.6603 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 343.24600319999973 AuxInfo=1/0/N:27,26,24,25,23,22,19,20,21,18,12,7,8,11,9,10,16,15,6,17,13,14,1,4,5,2,3/E:(3,4)(7,8)(12,13)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,18.3,20.3,21.3,22.3,26.1/rA:54FO1ONNCCCCCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s4s7;s4s8;s4;s11;s5;s2s5;s12;s3s14;s1s13;s13;s15;s15;s17;s18;s21s22;s19;s20;s24s25;s3;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s16;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4314796 0.0674940 0.0631707 -10.00428 -9.99112 -9.95963 -9.94296 -9.93143 -9.92972 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0.07744 0.02140 0.47359 0.14918 0.02330 0.01097 -0.10587 0.12578 -0.06751 -0.05140 0.10134 0.02544 -0.00288 -0.01259 -0.01252 -0.00568 -0.03225 0.02342 0.00903 0.10745 -0.10544 -0.03147 0.00849 -0.00049 0.01197 0.00011 -0.00628 0.01826 0.01282 0.00309 -0.00002 0.00180 0.00128 -0.00290 0.00185 0.00058 -0.00120 -0.00120 0.00008 -0.00007 0.00007 0.00029 0.00104 0.00007 0.00221 -0.00263 0.00707 -0.00388 -0.00144 0.00002 -0.00057 0.00001 -0.00018 0.00001 -0.00003 -0.00001 0.00026 -0.00097 -0.00003 -0.00002 -0.00005 0.00428 0.00009 -0.00004 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00002 -0.00102 -0.00069 -0.00148 0.00124 -0.00028 0.00004 0.00003 -0.00153 -0.00066 -0.00090 0.00121 0.00071 0.00040 0.00404 -0.00043 0.01069 0.00521 0.00848 0.01301 -0.00814 -0.00627 -0.00920 -0.00577 0.00360 0.01137 -0.00948 0.00909 -0.00400 0.00513 -0.01342 0.02392 0.03964 0.01166 -0.05962 -0.01487 -0.02874 0.00320 -0.00431 -0.00077 -0.02097 -0.03230 0.01485 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-0.09313 -0.03378 0.00036 -0.03703 -0.02183 0.05764 -0.03470 -0.00649 0.02329 0.02335 -0.00187 0.00508 -0.00013 -0.00517 -0.01041 -0.00055 -0.00788 0.00783 0.02606 -0.02542 -0.00179 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 -0.1432 5.3822 1.7380 5.6576 -146.3567 -166.1380 -154.9701 -26.6394 -8.2936 -2.7799 9.4649 -10.3164 0.8515 -26.6394 -8.2936 -2.7799 -81.1689 104.1592 6.5215 49.2800 70.5920 1.5193 -22.6516 9.8642 1.0854 -22.2532 -16878.5130 -2314.4922 -978.3915 -207.5276 -235.9570 -404.8680 -5.9116 -16.2221 19.5094 -3552.1076 -3401.4121 -518.1360 -191.8891 10.5665 -32.4398 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 343.24600319999973 AuxInfo=1/0/N:27,26,24,25,23,22,19,20,21,18,12,7,8,11,9,10,16,15,6,17,13,14,1,4,5,2,3/E:(3,4)(7,8)(12,13)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,18.3,20.3,21.3,22.3,26.1/rA:54FO1ONNCCCCCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s4s7;s4s8;s4;s11;s5;s2s5;s12;s3s14;s1s13;s13;s15;s15;s17;s18;s21s22;s19;s20;s24s25;s3;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s16;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3992350 0.0645872 0.0595950 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 297 298 299 299 299 MxSgAt= 54 MxSgA2= 54. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 118989 LenC2= 17981 LenP2D= 54447. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 6.47D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 291 293 294 297 298 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1212.21233804405 -1212.12351232305 0.088825721000 -1212.46790405936 -0.344391736307 -1212.33298513032 0.134918929039 -1212.64690810007 -0.313922969750 -1212.69572896438 -0.048820864312 -1212.69797487633 -0.002245911947 -1212.69853418877 -0.000559312443 -1212.69861403982 -0.000079851048 -1212.69862405356 -0.000010013739 -1212.69887348581 -0.000249432253 -1212.69888037734 -0.000006891530 -1212.69887852282 0.000001854521 -1212.69888076548 -0.000002242663 -1212.69888087109 -0.000000105604 -1212.69888087497 -0.000000003884 -1212.69888087511 -0.000000000136 -1212.69888087512 -0.000000000013 -1212.69888088 18 1.208525753904e+03 -7.661140700569e+03 2.823921100182e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337474 IEndB= 337474 NGot= 402653184 MDV= 402437651 LenX= 402437651 LenY= 402332234 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. -5.63493125e-02 2.11750129e+00 6.83800662e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 9 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001170354 -0.019294047 -0.038279160 0.026087171 -0.032731928 -0.003764051 0.004681662 -0.031815791 -0.003415386 0.000196586 0.006293430 0.001441012 -0.042286110 -0.006221882 0.005446246 0.014478538 -0.000095813 -0.001664364 0.007998705 -0.000158135 -0.007861264 0.005417592 -0.001064063 0.001495130 -0.007935799 0.005394050 -0.000200013 -0.013868899 0.005038755 0.005465916 0.000829060 0.011191413 0.004499456 0.010873876 0.002575523 0.004631852 0.021557605 -0.078204886 -0.009325680 0.000286258 0.022291406 -0.003494154 -0.030268724 0.006681666 0.004281125 0.002674975 0.012671999 0.002570151 -0.011540164 0.049042210 0.017677385 -0.005826715 0.024758193 0.029173922 0.007535466 -0.013181837 0.004142295 0.009101798 0.010073005 -0.008306472 -0.004350917 0.011149811 -0.015676040 -0.000468702 0.006611522 0.017525147 -0.002213367 0.008433803 0.000370830 0.005671920 -0.011158097 0.004041617 0.006625155 0.009121376 -0.006783749 0.013544961 -0.001680331 -0.001856941 -0.007386001 -0.001388573 0.000346266 -0.004285451 -0.006885969 -0.000167058 -0.002092879 0.006000792 0.003329296 -0.003043496 -0.002532215 -0.003494849 -0.001826032 -0.004809624 0.004671797 -0.002619607 0.006546951 -0.001907263 0.002291973 -0.014910319 -0.002766708 0.005027672 0.003102202 -0.003308592 0.008451018 0.002663746 0.001182169 0.003244240 -0.015199686 -0.001100197 0.005108119 -0.013571194 -0.000208962 0.000681176 0.003033441 -0.004977232 -0.004657817 0.004387419 -0.002899240 -0.006129768 -0.005007933 0.003205727 -0.000385753 0.014081447 -0.005505721 -0.000439980 0.012707990 0.008269742 0.001985218 -0.006761616 0.000639362 -0.005384874 -0.003344190 0.003541368 -0.004956574 0.005125375 -0.001065673 -0.001304953 0.002605659 -0.006020860 -0.000165880 0.002827401 0.005602052 -0.001549811 0.005658911 -0.000261979 0.003554354 -0.005519540 0.002348528 0.004110026 0.004778435 -0.003144556 0.006763109 -0.000759183 -0.000755470 -0.006343470 0.009381331 -0.006362805 -0.001064774 -0.005635595 -0.000564715 -0.005211360 0.007703180 0.009240765 0.078204886 0.012325307 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1212.73549012788 -1212.73553174304 -0.000041615157 -1212.73553136447 0.000000378565 -1212.73553192578 -0.000000561310 -1212.73553202146 -0.000000095677 -1212.73553203275 -0.000000011289 -1212.73553203350 -0.000000000757 -1212.73553203357 -0.000000000070 -1212.73553203 8 1.206642671181e+03 -7.557741232547e+03 2.773481881157e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337474 IEndB= 337474 NGot= 402653184 MDV= 402437651 LenX= 402437651 LenY= 402332234 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -24.291225 -18.760840 -18.730447 -14.035698 -13.986895 -10.007618 -9.997722 -9.972132 -9.950715 -9.937255 -9.936792 -9.935250 -9.934540 -9.933934 -9.931761 -9.918600 -9.918110 -9.917829 -9.911988 -9.903689 -9.903607 -9.902497 -9.901155 -9.901129 -9.895626 -9.893710 -9.893244 -1.119686 -0.951816 -0.928261 -0.868005 -0.840896 -0.799732 -0.774257 -0.730924 -0.705959 -0.703101 -0.694691 -0.682382 -0.670227 -0.670142 -0.642493 -0.603522 -0.593367 -0.578698 -0.573915 -0.564677 -0.543274 -0.542165 -0.525641 -0.515002 -0.499947 -0.486669 -0.464897 -0.458885 -0.455208 -0.446867 -0.436701 -0.428637 -0.425575 -0.421918 -0.415259 -0.412549 -0.406315 -0.404399 -0.401105 -0.391896 -0.384072 -0.376851 -0.370534 -0.369734 -0.367893 -0.363913 -0.357358 -0.352838 -0.351134 -0.341011 -0.337600 -0.336762 -0.332227 -0.328040 -0.318677 -0.311536 -0.305989 -0.303027 -0.301742 -0.291428 -0.288590 -0.283517 -0.278071 -0.265358 -0.255847 -0.243492 -0.222659 -0.215009 -0.210082 -0.201702 -0.197197 -0.164474 -0.071036 -0.060160 -0.034876 -0.033432 -0.020634 0.022934 0.050091 0.067042 0.073743 0.079740 0.088582 0.093190 0.096700 0.100664 0.101743 0.106340 0.111687 0.114003 0.115343 0.121236 0.124837 0.128497 0.131142 0.133975 0.136369 0.139218 0.142200 0.148991 0.153509 0.155061 0.158036 0.161538 0.165464 0.166248 0.174580 0.175486 0.178698 0.180597 0.183085 0.185539 0.193767 0.197057 0.201280 0.204818 0.211295 0.213672 0.215600 0.226165 0.230593 0.231660 0.236651 0.239492 0.245910 0.246132 0.248490 0.257207 0.260565 0.267337 0.276270 0.277349 0.282145 0.288171 0.291592 0.296586 0.300038 0.311581 0.312622 0.321623 0.325353 0.332202 0.335773 0.337739 0.339843 0.342865 0.347439 0.348586 0.352767 0.354659 0.360363 0.364719 0.366754 0.372215 0.373229 0.375031 0.384136 0.386795 0.393488 0.395311 0.401698 0.404297 0.411237 0.414646 0.416687 0.428636 0.433216 0.438105 0.440049 0.449904 0.453915 0.459273 0.462252 0.472205 0.477789 0.494015 0.495586 0.496853 0.506886 0.512863 0.520108 0.524030 0.540485 0.548109 0.556614 0.568749 0.574369 0.580284 0.592409 0.603456 0.612072 0.616644 0.627479 0.633076 0.641098 0.649678 0.666041 0.669697 0.675958 0.700773 0.717566 0.730378 0.739653 0.748978 0.764235 0.776094 0.805197 0.813012 0.824565 0.843722 0.852875 0.859780 0.872571 0.883182 0.888962 0.892176 0.899292 0.911881 0.914774 0.919249 0.924559 0.929402 0.949467 0.956113 0.962889 0.978952 0.980457 0.994548 1.005932 1.013449 1.025155 1.031232 1.036796 1.039148 1.054023 1.063430 1.068777 1.073321 1.077346 1.098125 1.109491 1.118145 1.139664 1.141765 1.149671 1.153094 1.171530 1.182925 1.203515 1.214271 1.219163 1.230825 1.233355 1.238324 1.248665 1.274714 1.304587 1.318395 1.332675 1.348775 1.409511 1.449067 1.464949 1.492408 1.527076 1.573943 1.629014 1.698447 1.736835 1.997231 22.278482 22.332390 22.447244 22.493661 22.511455 22.528398 22.536509 22.551801 22.556681 22.585115 22.593276 22.600449 22.621099 22.631587 22.641009 22.656163 22.676473 22.684086 22.688957 22.703475 22.748737 22.780245 31.553034 31.572902 41.537592 41.562799 53.001638 37.167429 29.117997 29.117298 22.045327 22.048982 15.955914 15.957236 15.955194 15.956986 15.955614 15.954737 15.958685 15.954356 15.958676 15.955722 15.958036 15.958203 15.957862 15.955713 15.956117 15.955809 15.956358 15.954390 15.955621 15.956196 15.956217 15.956111 3.666368 2.397607 2.538326 2.029002 1.700606 1.612887 1.477273 1.461716 1.629845 1.647086 1.779648 1.436159 1.602742 1.605023 1.615205 1.602320 1.592265 1.638537 1.641133 1.461449 1.535336 1.453402 1.607311 1.408628 1.364452 1.867349 1.343358 1.458837 1.048480 1.423371 1.439380 1.391766 1.234552 1.098562 1.429945 1.320301 1.933587 1.302391 1.271776 1.202737 1.285024 1.292240 1.194124 1.278539 1.734566 1.347802 1.507599 1.485789 1.515656 1.238983 1.940072 1.561458 1.367967 1.982772 1.472572 1.338529 1.141553 1.361274 1.345001 1.365775 1.415971 1.340410 1.392004 2.010294 1.404557 1.606281 1.131576 1.220621 2.056728 2.195522 2.324635 1.657938 1.476561 1.618570 1.367446 1.435664 2.158540 2.521891 1.719561 1.681390 1.483010 1.148822 1.323039 1.252185 1.453892 1.184332 1.420296 1.205448 1.379252 1.732626 1.247795 1.256023 1.299497 1.278128 1.184892 1.381099 1.261805 1.288532 1.362988 1.508175 1.410430 1.544233 1.333468 1.375073 1.543432 1.354866 1.345459 1.387234 1.385418 1.297489 1.344945 1.546670 1.407778 1.557630 1.308338 1.188405 1.285933 1.424270 1.087579 1.386270 1.734869 1.362573 1.308104 1.438673 1.439959 1.150906 1.315019 1.779140 1.490139 1.308548 1.535637 1.446972 1.545721 1.414100 1.448682 1.371754 1.513271 1.589200 1.455899 1.907455 1.559244 1.434601 1.956280 2.114573 1.745468 1.844582 2.004193 1.679695 1.820541 1.898230 1.820599 1.901868 1.911105 1.860847 1.922207 1.670597 1.736831 1.624457 2.093305 1.756286 1.772117 1.893599 1.821293 2.091313 1.947663 2.072902 2.235232 2.126365 2.318385 2.011582 1.849344 2.072577 2.088764 1.986703 2.386983 2.003470 1.980399 2.310009 2.247144 1.875371 2.154180 2.457529 2.155602 2.186981 2.271946 2.039061 2.151370 2.008222 3.074792 2.068446 2.098920 2.146773 2.257863 2.947880 2.089347 2.085274 2.152278 2.078212 2.785244 2.239853 2.172813 2.614468 2.567259 2.351368 2.231374 2.342004 2.417924 2.598620 2.413185 2.882958 2.669261 2.899951 2.824796 2.765690 2.932358 2.787661 2.905099 2.933066 2.904415 2.955417 2.889303 2.870710 2.809557 2.993308 2.981726 2.961536 2.938705 3.012173 2.871295 2.914821 2.744288 2.914099 2.971193 2.964132 2.899849 2.816652 2.691707 2.905975 2.644717 2.779982 2.866627 2.745494 2.732947 2.942126 2.664007 2.859394 2.657975 2.623930 2.905044 2.768085 2.734408 2.671247 2.785361 2.751701 2.784044 2.778038 2.857257 2.793407 2.739073 2.934105 2.862284 3.456861 3.037662 2.955669 3.113883 3.884327 4.021061 5.040055 5.142466 6.463293 57.405402 57.407802 57.405159 57.409249 57.405535 57.390745 57.411919 57.406730 57.406335 57.399252 57.406959 57.397706 57.399764 57.396849 57.394976 57.398141 57.391637 57.382957 57.382618 57.390765 57.384040 57.381734 80.071891 80.071659 105.846099 105.844531 135.430856 1.206642671181D+03 PT13457.600S Sun Jun 4 16:39:06 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13093 0.86132 1.02523 0.91003 1.39771 1.38886 1.15586 0.48628 0.45910 0.33257 1.13249 0.85919 0.97542 0.84637 1.31162 1.05569 1.02387 0.42656 0.20383 0.37093 1.13230 0.85942 0.94262 0.89586 0.95655 1.12720 1.36371 0.12624 0.34921 0.47494 1.15938 0.83082 0.83232 0.75874 0.91685 1.20151 0.90737 0.05621 0.35044 0.01818 1.15914 0.83103 0.80680 0.76824 0.96021 0.93018 1.20479 0.10787 0.03206 0.44733 1.17427 0.81404 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0.93845 0.21037 0.06166 0.14682 1.17434 0.81399 0.75172 0.52924 0.92713 0.90072 0.81388 0.10531 0.17671 0.24173 1.17434 0.81401 0.75210 0.52781 0.92628 0.90565 0.80979 0.08813 0.20909 0.22457 1.17431 0.81407 0.75006 0.55239 0.79316 0.90714 0.94884 0.24163 0.08970 0.10226 1.17436 0.81410 0.75333 0.53692 0.77348 0.91378 0.94461 0.21625 0.00504 0.11626 1.17438 0.81412 0.75706 0.51831 0.77156 0.94005 0.91333 0.22166 0.13173 -0.04110 1.17438 0.81410 0.75612 0.50545 0.92428 0.90231 0.79758 0.01889 0.14778 0.19600 1.17438 0.81410 0.75600 0.50575 0.92624 0.89788 0.79977 0.03640 0.10820 0.21869 1.17437 0.81414 0.75468 0.51577 0.93870 0.88643 0.80269 0.15021 0.03022 0.18151 1.17430 0.81430 0.75026 0.64636 0.75213 0.95301 0.95954 0.07501 0.20666 0.18155 0.51459 0.21742 0.51929 0.26504 0.51557 0.26094 0.51735 0.27903 0.51820 0.25176 0.52026 0.29256 0.52026 0.25657 0.52352 0.25996 0.51986 0.29126 0.52013 0.27828 0.52007 0.24582 0.51513 0.26048 0.52125 0.26063 0.51962 0.25688 0.51928 0.26189 0.51613 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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 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13099 0.86130 1.02604 0.91842 1.39390 1.34766 1.17376 0.50165 0.46034 0.37732 1.13253 0.85917 0.97578 0.86009 1.28586 1.06223 1.02659 0.41636 0.23580 0.37969 1.13242 0.85932 0.94949 0.91477 0.96129 1.10094 1.34145 0.17357 0.34794 0.46766 1.15941 0.83085 0.83024 0.76581 0.89999 1.17585 0.93257 0.05636 0.33673 0.07588 1.15917 0.83100 0.80940 0.77212 0.95488 0.93368 1.19574 0.13303 0.01988 0.44533 1.17437 0.81404 0.73144 0.56743 0.74363 0.95210 0.89035 -0.00502 0.12729 0.04109 1.17426 0.81413 0.72201 0.64931 0.87060 0.90266 0.90006 0.06512 0.15119 0.17308 1.17428 0.81413 0.72360 0.64144 0.86272 0.92576 0.87968 0.05761 0.18849 0.15571 1.17434 0.81416 0.72940 0.64392 0.86505 0.93280 0.82765 0.08441 0.22689 0.10148 1.17432 0.81417 0.72848 0.64975 0.88217 0.87215 0.87714 0.07673 0.15695 0.14006 1.17437 0.81415 0.73475 0.62362 0.78814 0.92770 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1.17442 0.81415 0.75563 0.51997 0.90915 0.90898 0.78407 0.03194 0.12995 0.20101 1.17442 0.81415 0.75555 0.51992 0.90982 0.90507 0.78718 0.03763 0.09455 0.22981 1.17442 0.81418 0.75457 0.53351 0.92602 0.88878 0.78816 0.14848 0.01116 0.20441 1.17437 0.81433 0.74806 0.66201 0.71491 0.96223 0.95280 0.06400 0.21401 0.19574 0.50833 0.23633 0.51206 0.27763 0.51165 0.27190 0.51207 0.27283 0.51371 0.27880 0.51020 0.30888 0.51693 0.26624 0.51855 0.27333 0.50956 0.30433 0.51163 0.29244 0.51627 0.26225 0.51128 0.26731 0.51493 0.27405 0.50807 0.26550 0.51145 0.26340 0.51268 0.22477 0.51630 0.25188 0.51632 0.25079 0.50874 0.23236 0.51434 0.24914 0.51425 0.24692 0.51632 0.26018 0.51635 0.26066 0.51604 0.25701 0.51209 0.28569 0.51359 0.24548 0.51260 0.29080 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 F O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.191387 -0.234099 -0.248851 -0.063678 -0.254243 -0.036728 -0.422405 -0.423407 -0.400103 -0.371917 -0.348315 -0.578034 0.189678 0.165449 0.499543 -0.366960 0.237594 -0.289397 -0.412258 -0.415689 -0.368933 -0.239887 -0.195257 -0.229269 -0.228101 -0.243685 -0.502451 0.255342 0.210311 0.216450 0.215101 0.207490 0.180920 0.216833 0.208125 0.186106 0.195924 0.221480 0.221417 0.211020 0.226425 0.225150 0.262543 0.231821 0.232889 0.258903 0.236520 0.238832 0.223503 0.222996 0.226950 0.202217 0.240928 0.196595 0.00000 -2.92368483e-01 2.15658459e+00 3.84186178e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7431 5.4815 0.9765 5.6172 -141.3421 -162.6925 -158.3223 -24.8774 -6.1069 -1.3313 12.7769 -8.5736 -4.2033 -24.8774 -6.1069 -1.3313 -113.6896 99.8235 2.1596 32.9925 47.6041 -23.8411 -18.7225 9.9432 -0.0565 -24.8031 -17545.2566 -2564.0722 -948.9536 78.0373 -333.1838 -229.2703 71.4811 -42.1761 87.1710 -3572.0766 -3625.0258 -558.7830 -148.0608 15.4382 29.0864 0 -1212.735532 9.703E-9 1.568E-5 9.4992967,-6.3742289,-3.1250678,-18.4957062,-4.5403384,-0.9897742 C01 [X(C22H27F1N2O2)] -0.2923685 2.1565846 0.3841862 @ 0.000001248 0.000025981 0.000056860 0.000015863 -0.000051122 -0.000003885 -0.000031955 -0.000035093 0.000001294 -0.000010149 -0.000013951 -0.000001523 -0.000022971 -0.000037028 -0.000021723 -0.000017426 0.000011368 -0.000000489 0.000016616 -0.000001475 -0.000008033 0.000018416 -0.000001524 0.000019706 -0.000001441 0.000012906 0.000002648 -0.000003847 0.000016551 -0.000012552 0.000008562 0.000009241 0.000005177 0.000002873 0.000004483 -0.000011585 0.000023963 -0.000024325 0.000039804 -0.000006112 0.000088637 0.000017232 -0.000016861 -0.000005940 0.000003268 0.000042025 0.000031980 0.000009542 -0.000021539 -0.000013068 -0.000087533 -0.000012464 0.000019655 0.000001809 0.000012607 -0.000003727 -0.000007989 0.000008330 0.000001100 -0.000008831 0.000004812 0.000000307 0.000016963 0.000003708 0.000001838 0.000002193 0.000001659 -0.000004489 0.000003952 -0.000005483 0.000000317 -0.000004317 -0.000003412 -0.000001654 -0.000003647 0.000001382 -0.000001076 -0.000006477 0.000024965 -0.000001384 0.000014365 -0.000002824 -0.000001399 0.000004400 -0.000004060 -0.000000492 0.000003231 -0.000001432 0.000001253 0.000002840 0.000000735 -0.000001138 -0.000000723 0.000001236 -0.000000113 -0.000003778 -0.000003660 -0.000003753 -0.000002492 0.000003244 -0.000002499 0.000000009 0.000003199 -0.000002738 -0.000001823 -0.000003940 -0.000006504 0.000001119 -0.000000325 -0.000005022 -0.000001757 -0.000006588 -0.000006667 -0.000004863 0.000003494 0.000000483 0.000000715 0.000000540 -0.000002119 -0.000002718 -0.000000414 0.000000493 -0.000004362 -0.000012341 0.000000042 -0.000002024 0.000003984 -0.000005522 0.000000557 -0.000001013 -0.000000921 -0.000002069 -0.000001226 -0.000000407 -0.000002874 -0.000000595 0.000000675 0.000000995 0.000001297 -0.000000781 0.000002110 0.000000695 0.000001355 0.000000423 -0.000000650 -0.000001919 -0.000004930 -0.000001327 -0.000000930 -0.000005855 -0.000000906 -0.000002354 -0.000006343 -0.000005924 0.000003410 0.000003219 -0.000001770 0.000001205 0.000005715 -0.000002799 0.000007852 0.000005048 343.24600319999973 AuxInfo=1/0/N:27,26,24,25,23,22,19,20,21,18,12,7,8,11,9,10,16,15,6,17,13,14,1,4,5,2,3/E:(3,4)(7,8)(12,13)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,18.3,20.3,21.3,22.3,26.1/rA:54FO1ONNCCCCCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s4s7;s4s8;s4;s11;s5;s2s5;s12;s3s14;s1s13;s13;s15;s15;s17;s18;s21s22;s19;s20;s24s25;s3;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s16;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000060575 EM64L-G09RevD.01 4-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C22H27FN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 343.24600319999973 0 1 AuxInfo=1/0/N:27,26,24,25,23,22,19,20,21,18,12,7,8,11,9,10,16,15,6,17,13,14,1,4,5,2,3/E:(3,4)(7,8)(12,13)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,18.3,20.3,21.3,22.3,26.1/rA:54FO1ONNCCCCCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s4s7;s4s8;s4;s11;s5;s2s5;s12;s3s14;s1s13;s13;s15;s15;s17;s18;s21s22;s19;s20;s24s25;s3;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s16;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-425.inp" -scrdir="/scratch/" chk=000060575-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000060575 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 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000234 0.000053 0.079266 0.023475 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.115363e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2364.8812157864 324 756 324 99 99 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F C22H27FN2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 343.24600319999973 AuxInfo=1/0/N:27,26,24,25,23,22,19,20,21,18,12,7,8,11,9,10,16,15,6,17,13,14,1,4,5,2,3/E:(3,4)(7,8)(12,13)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,18.3,20.3,21.3,22.3,26.1/rA:54FO1ONNCCCCCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s4s7;s4s8;s4;s11;s5;s2s5;s12;s3s14;s1s13;s13;s15;s15;s17;s18;s21s22;s19;s20;s24s25;s3;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s16;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3992351 0.0645872 0.0595950 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 118989 LenC2= 17981 LenP2D= 54447. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 6.47D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 291 292 293 294 294 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1212.28399799334 -1211.99150924106 0.292488752279 -1212.45484867601 -0.463339434955 -1212.45733703195 -0.002488355937 -1212.66659236883 -0.209255336880 -1212.72911341363 -0.062521044804 -1212.73417748305 -0.005064069412 -1212.73530575524 -0.001128272194 -1212.73545376075 -0.000148005509 -1212.73545987142 -0.000006110672 -1212.73545909812 0.000000773305 -1212.73546509486 -0.000005996740 -1212.73546212937 0.000002965489 -1212.73546551256 -0.000003383194 -1212.73546565511 -0.000000142554 -1212.73546565754 -0.000000002429 -1212.73546565766 -0.000000000114 -1212.73546565769 -0.000000000027 -1212.73546566 18 1.206643056618e+03 -7.557742204946e+03 2.773482466884e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 338014 IEndB= 338014 NGot= 402653184 MDV= 402437111 LenX= 402437111 LenY= 402331694 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652316 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= 640000000 NMat= 165 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 2.23D-14 1.00D-09 XBig12= 4.67D+02 8.70D+00. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 2.23D-14 1.00D-09 XBig12= 1.19D+02 2.88D+00. 162 vectors produced by pass 2 Test12= 2.23D-14 1.00D-09 XBig12= 4.67D-01 8.05D-02. 162 vectors produced by pass 3 Test12= 2.23D-14 1.00D-09 XBig12= 2.35D-04 1.47D-03. 94 vectors produced by pass 4 Test12= 2.23D-14 1.00D-09 XBig12= 2.65D-08 1.28D-05. 8 vectors produced by pass 5 Test12= 2.23D-14 1.00D-09 XBig12= 3.13D-12 1.31D-07. 3 vectors produced by pass 6 Test12= 2.23D-14 1.00D-09 XBig12= 1.77D-15 3.22D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 753 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 254.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 312.352 10.746 260.609 -4.403 2.494 189.438 425.284 34.150 522.793 -0.830 4.721 366.495 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10671S Sun Jun 4 17:23:49 2017 -24.29121 -18.76084 -18.73045 -14.03570 -13.98688 -10.00761 -9.99772 -9.97213 -9.95072 -9.93725 -9.93678 -9.93524 -9.93453 -9.93394 -9.93175 -9.91860 -9.91810 -9.91783 -9.91198 -9.90368 -9.90360 -9.90249 -9.90115 -9.90112 -9.89562 -9.89371 -9.89325 -1.11968 -0.95182 -0.92826 -0.86800 -0.84089 -0.79973 -0.77426 -0.73092 -0.70596 -0.70310 -0.69469 -0.68238 -0.67022 -0.67014 -0.64249 -0.60352 -0.59336 -0.57870 -0.57391 -0.56467 -0.54327 -0.54216 -0.52564 -0.51500 -0.49995 -0.48666 -0.46489 -0.45888 -0.45521 -0.44687 -0.43670 -0.42864 -0.42558 -0.42191 -0.41526 -0.41255 -0.40631 -0.40440 -0.40110 -0.39189 -0.38407 -0.37685 -0.37053 -0.36973 -0.36789 -0.36391 -0.35736 -0.35283 -0.35113 -0.34101 -0.33760 -0.33675 -0.33222 -0.32803 -0.31867 -0.31153 -0.30599 -0.30302 -0.30174 -0.29143 -0.28859 -0.28352 -0.27807 -0.26536 -0.25584 -0.24349 -0.22265 -0.21500 -0.21008 -0.20170 -0.19720 -0.16446 -0.07104 -0.06016 -0.03487 -0.03343 -0.02064 0.02294 0.05009 0.06704 0.07374 0.07975 0.08859 0.09320 0.09670 0.10067 0.10175 0.10635 0.11170 0.11400 0.11535 0.12124 0.12484 0.12850 0.13115 0.13398 0.13637 0.13922 0.14220 0.14900 0.15351 0.15506 0.15803 0.16154 0.16546 0.16625 0.17458 0.17549 0.17870 0.18060 0.18309 0.18554 0.19377 0.19706 0.20129 0.20482 0.21130 0.21367 0.21560 0.22617 0.23060 0.23167 0.23667 0.23950 0.24592 0.24614 0.24850 0.25722 0.26057 0.26735 0.27628 0.27737 0.28216 0.28824 0.29162 0.29660 0.30003 0.31159 0.31263 0.32163 0.32535 0.33221 0.33578 0.33774 0.33984 0.34286 0.34743 0.34860 0.35277 0.35466 0.36037 0.36471 0.36676 0.37222 0.37325 0.37502 0.38414 0.38681 0.39350 0.39531 0.40171 0.40429 0.41123 0.41464 0.41669 0.42862 0.43322 0.43810 0.44006 0.44991 0.45392 0.45928 0.46225 0.47221 0.47780 0.49401 0.49559 0.49685 0.50688 0.51290 0.52012 0.52404 0.54049 0.54813 0.55661 0.56874 0.57437 0.58029 0.59241 0.60345 0.61206 0.61664 0.62751 0.63308 0.64113 0.64965 0.66602 0.66967 0.67596 0.70078 0.71756 0.73037 0.73966 0.74897 0.76422 0.77609 0.80519 0.81304 0.82458 0.84372 0.85285 0.85978 0.87257 0.88318 0.88896 0.89218 0.89929 0.91189 0.91478 0.91925 0.92455 0.92940 0.94949 0.95613 0.96290 0.97895 0.98045 0.99455 1.00594 1.01344 1.02514 1.03122 1.03678 1.03913 1.05403 1.06344 1.06877 1.07333 1.07736 1.09814 1.10949 1.11819 1.13966 1.14177 1.14967 1.15308 1.17153 1.18292 1.20351 1.21428 1.21916 1.23083 1.23337 1.23832 1.24866 1.27471 1.30460 1.31840 1.33268 1.34877 1.40952 1.44908 1.46495 1.49240 1.52707 1.57395 1.62903 1.69844 1.73684 1.99725 22.27849 22.33240 22.44724 22.49366 22.51146 22.52839 22.53652 22.55181 22.55669 22.58512 22.59328 22.60045 22.62110 22.63159 22.64102 22.65617 22.67648 22.68409 22.68896 22.70348 22.74874 22.78026 31.55305 31.57291 41.53759 41.56280 53.00165 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 F O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.191379 -0.234074 -0.248839 -0.063629 -0.254325 -0.036384 -0.422475 -0.423567 -0.400210 -0.371980 -0.348262 -0.578036 0.189876 0.165399 0.499657 -0.366993 0.237513 -0.289350 -0.412255 -0.415724 -0.368805 -0.239935 -0.195344 -0.229208 -0.228162 -0.243707 -0.502428 0.255239 0.210306 0.216474 0.215110 0.207484 0.180936 0.216890 0.208166 0.186125 0.195897 0.221467 0.221405 0.211008 0.226411 0.225163 0.262447 0.231830 0.232857 0.258863 0.236522 0.238853 0.223472 0.223017 0.226962 0.202216 0.240915 0.196592 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 F O O N N C C C C C C C C C C C C C C C C C C C C C C -0.191379 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