Gaussian 09 GINC-KIMIK2069 CBGUSER 000099704 EM64L-G09RevD.01 28-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 332.26959999999974 0 1 AuxInfo=1/0/N:26,27,11,25,24,9,10,19,23,22,20,16,17,12,5,7,8,6,21,18,15,13,14,4,3,2,1/E:(1,2)(6,7)(16,17)/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,19.3,20.3,21.3,22.3,23.3,27.1/rA:59O1NNCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s5;s2;s2;s7;s8;s9s10;s4;s4;s1s3s4;s13;s13;s12;s15;s16;s15;s17;s18s19;s18;s20;s23s24;s21;s21;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s17;s19;s20;s3;s3;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8423.inp" -scrdir="/scratch/" chk=000099704.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 000099704 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 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 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 26 26 26 27 27 27 14 6 7 8 14 48 49 5 12 13 14 6 28 29 30 31 9 32 33 10 34 35 11 36 37 11 38 39 40 41 17 42 43 15 16 18 20 19 44 21 45 22 23 22 46 24 47 26 27 50 25 51 25 52 53 54 55 56 57 58 59 1.2307 1.4626 1.4697 1.4696 1.3798 1.0145 1.0146 1.5696 1.5691 1.5491 1.556 1.536 1.0984 1.0902 1.0944 1.096 1.5296 1.0978 1.0921 1.5294 1.0968 1.098 1.5243 1.0976 1.096 1.5244 1.0974 1.0958 1.097 1.0955 1.5087 1.0809 1.0971 1.3778 1.3724 1.4153 1.4045 1.3918 1.0805 1.3469 1.0876 1.4045 1.4044 1.3951 1.0863 1.3952 1.0732 1.5062 1.5022 1.088 1.3952 1.088 1.3918 1.0863 1.0861 1.0962 1.0928 1.0948 1.0948 1.095 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 6 6 7 14 14 48 5 5 5 12 12 13 4 4 4 6 6 28 2 2 2 5 5 30 2 2 2 9 9 32 2 2 2 10 10 34 7 7 7 11 11 36 8 8 8 11 11 38 9 9 9 10 10 40 4 4 4 17 17 42 4 4 15 1 1 3 13 13 18 13 13 19 12 12 21 15 15 22 16 16 22 15 15 24 17 17 26 18 18 19 18 18 25 20 20 25 23 23 24 21 21 21 54 54 55 21 21 21 57 57 58 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 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 26 26 26 27 27 27 27 27 27 7 8 8 48 49 49 12 13 14 13 14 14 6 28 29 28 29 29 5 30 31 30 31 31 9 32 33 32 33 33 10 34 35 34 35 35 11 36 37 36 37 37 11 38 39 38 39 39 10 40 41 40 41 41 17 42 43 42 43 43 15 16 16 3 4 4 18 20 20 19 44 44 21 45 45 22 23 23 22 46 46 24 47 47 26 27 27 19 50 50 25 51 51 25 52 52 24 53 53 54 55 56 55 56 56 57 58 59 58 59 59 110.4758 110.4752 111.1877 120.6974 122.8509 116.4439 110.9057 113.389 107.3694 108.0671 108.4327 108.5517 115.2222 110.8867 106.4401 107.4832 108.9086 107.6578 109.9793 109.237 109.4327 111.5532 108.9793 107.6086 111.1532 111.1588 112.6322 109.7961 104.0087 107.8075 111.1516 109.8318 110.8708 108.058 109.5373 107.2724 111.3218 109.6318 109.8004 109.4133 109.6265 106.9452 111.339 109.5514 109.7474 109.4455 109.7063 106.9488 110.4613 109.4983 110.1037 109.489 110.1025 107.1214 115.0593 116.5212 107.8857 109.3854 105.9043 100.5114 120.2025 115.3934 124.4041 122.194 123.1098 114.695 117.4573 123.2721 119.2707 118.1375 126.5835 115.276 128.3572 115.9519 115.6611 119.2752 119.2835 121.4413 120.0419 120.0936 119.8644 120.6759 126.8921 112.0172 120.2179 125.6236 114.1572 120.6841 120.5289 118.787 120.678 120.5362 118.7857 120.0496 120.0849 119.8468 120.0423 119.9472 120.0092 110.1819 113.7539 110.1531 105.5579 107.8826 109.0681 110.3552 111.5273 110.5437 107.7569 108.7606 107.7906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 48 48 49 49 12 12 12 13 13 13 14 14 14 5 5 5 13 13 13 14 14 14 5 5 12 12 14 14 5 5 12 12 13 13 4 4 4 28 28 28 29 29 29 2 2 2 32 32 32 33 33 33 2 2 2 34 34 34 35 35 35 7 7 7 36 36 36 37 37 37 8 8 8 38 38 38 39 39 39 4 4 42 42 43 43 4 4 16 16 4 4 15 15 13 13 20 20 13 13 18 18 13 13 44 44 12 12 45 45 15 15 23 23 15 15 22 22 16 16 46 46 15 15 47 47 17 17 17 27 27 27 17 17 17 26 26 26 18 18 51 51 20 20 52 52 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 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 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 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 14 14 14 14 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 24 24 24 24 26 26 26 26 26 26 27 27 27 27 27 27 25 25 25 25 25 25 25 25 5 30 31 5 30 31 9 32 33 9 32 33 10 34 35 10 34 35 1 4 1 4 6 28 29 6 28 29 6 28 29 17 42 43 17 42 43 17 42 43 15 16 15 16 15 16 1 3 1 3 1 3 2 30 31 2 30 31 2 30 31 11 36 37 11 36 37 11 36 37 11 38 39 11 38 39 11 38 39 10 40 41 10 40 41 10 40 41 9 40 41 9 40 41 9 40 41 21 45 21 45 21 45 18 20 18 20 19 44 19 44 22 23 22 23 24 47 24 47 22 46 22 46 26 27 26 27 19 50 19 50 25 51 25 51 18 50 18 50 25 52 25 52 54 55 56 54 55 56 57 58 59 57 58 59 24 53 24 53 23 53 23 53 -61.4968 61.2464 178.8189 175.051 -62.2058 55.3667 178.0005 -59.3732 61.7348 -58.9608 63.6654 -175.2266 -178.012 -58.483 59.8963 58.949 178.478 -63.1427 -0.111 -179.733 -179.0531 1.3249 -55.7814 -178.1382 65.0472 -177.5786 60.0646 -56.75 62.521 -59.8358 -176.6504 -65.548 164.4481 52.4059 59.3133 -70.6907 177.2671 176.7962 46.7922 -65.25 -179.2373 0.7809 57.3935 -122.5882 -60.0127 120.0055 -116.686 62.9321 3.205 -177.1769 120.3775 -60.0044 179.9945 58.6265 -60.0457 -55.8428 -177.2107 64.1171 60.5201 -60.8478 -179.52 55.8105 -65.3913 177.3947 -67.5988 171.1994 53.9854 177.2636 56.0618 -61.1522 -55.7938 65.4057 -177.4541 -176.3751 -55.1756 61.9646 67.0689 -171.7316 -54.5914 -52.3142 68.3409 -174.1317 69.0152 -170.3297 -52.8023 -173.9996 -53.3445 64.1829 52.3133 -68.3473 174.1315 -68.948 170.3913 52.8702 173.9975 53.3368 -64.1843 -147.7977 34.2916 -14.3985 167.6907 93.1404 -84.7703 -179.9998 0.0043 -0.0198 179.9844 -179.979 -0.6384 0.0401 179.3807 -0.0097 -179.9892 179.9863 0.0068 179.9997 8.0046 0.0039 -171.9912 -0.0304 179.8455 -179.4449 0.431 -0.4307 179.9996 177.4852 -2.0845 0.0178 -179.955 179.9968 0.024 -0.0227 179.9017 179.9983 -0.0773 0.0026 179.9758 -179.8735 0.0997 0.0009 -178.4229 173.101 -5.3228 -145.3892 -27.0969 95.7039 34.2275 152.5197 -84.6795 -121.6121 -1.8742 118.0321 58.7954 178.5333 -61.5604 0.0277 179.6306 -179.8979 -0.295 -0.0167 -179.6193 178.4109 -1.1917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 345 354 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 59 59 59 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= 25651 NPrTT= 128934 LenC2= 21959 LenP2D= 66805. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 3.45D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 345 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00125 0.00268 0.00368 0.00397 0.00532 0.00619 0.00645 0.00661 0.00830 0.00962 0.01028 0.01336 0.01385 0.01628 0.01708 0.01745 0.01890 0.01991 0.02002 0.02031 0.02068 0.02090 0.02094 0.02101 0.02159 0.02163 0.02170 0.02177 0.02182 0.02278 0.02312 0.02350 0.03011 0.03168 0.03536 0.03846 0.03948 0.04081 0.04372 0.04529 0.04633 0.04772 0.04972 0.05066 0.05096 0.05367 0.05479 0.05603 0.05817 0.05947 0.06137 0.06721 0.06837 0.07032 0.07128 0.07254 0.07267 0.07339 0.07944 0.08019 0.08035 0.08576 0.08781 0.08978 0.09167 0.09277 0.09366 0.09712 0.11984 0.12334 0.12756 0.12806 0.13561 0.14847 0.15037 0.15814 0.15886 0.15951 0.15979 0.15996 0.16000 0.16000 0.16000 0.16002 0.16004 0.16011 0.16028 0.16060 0.16110 0.16142 0.16236 0.16717 0.18063 0.20681 0.21161 0.21692 0.21993 0.22118 0.22630 0.22980 0.23374 0.23977 0.24537 0.24734 0.24952 0.25235 0.25481 0.25655 0.26556 0.27369 0.27619 0.28132 0.28864 0.29015 0.29057 0.29532 0.29895 0.30632 0.31805 0.32131 0.32759 0.33385 0.33791 0.33916 0.33935 0.33958 0.33996 0.34022 0.34038 0.34085 0.34110 0.34151 0.34157 0.34188 0.34234 0.34253 0.34280 0.34327 0.34346 0.34577 0.34597 0.34787 0.35042 0.35047 0.35072 0.35149 0.35229 0.35250 0.35273 0.35629 0.35681 0.36354 0.36753 0.37117 0.38463 0.41338 0.43202 0.43460 0.43983 0.45216 0.45238 0.45632 0.45962 0.46196 0.46690 0.47020 0.49229 0.50197 0.56702 0.62308 0.88753 RFO step: Lambda=-1.06278602D-08. 1 2 0.00039875 0.00000011 0.00000008 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 R55 R56 R57 R58 R59 R60 R61 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 2.39807 2.80959 2.80781 2.80880 2.60948 1.92688 1.92672 2.96865 2.99060 2.92769 2.95702 2.92046 2.09013 2.08696 2.11183 2.08829 2.91455 2.12503 2.08906 2.91460 2.09002 2.12293 2.92053 2.09259 2.09261 2.92133 2.09264 2.09230 2.09781 2.09114 2.86167 2.08353 2.08975 2.75577 2.65243 2.74738 2.72019 2.69901 2.06374 2.58109 2.08144 2.70909 2.71159 2.62974 2.07023 2.63974 2.06543 2.86913 2.87450 2.07218 2.63536 2.07268 2.69983 2.07027 2.07004 2.09392 2.08086 2.09479 2.09500 2.08682 2.09463 1.96418 1.96310 1.93584 2.07048 2.11796 2.08856 1.92117 1.94943 1.82896 1.91499 1.90228 1.94510 2.01109 1.92232 1.88171 1.87198 1.90089 1.87122 1.93611 1.94616 1.88346 1.93352 1.90893 1.85283 1.94382 1.92976 1.90210 1.90328 1.91480 1.86855 1.93710 1.88888 1.94233 1.92127 1.90155 1.87162 1.93293 1.89828 1.90894 1.91197 1.93134 1.87929 1.93308 1.89567 1.91027 1.91091 1.93217 1.88062 1.91999 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0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00002 -0.00004 0.00005 0.00003 -0.00003 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00002 0.00004 -0.00003 -0.00002 0.00009 0.00001 -0.00007 0.00002 -0.00001 -0.00004 0.00019 0.00024 0.00024 0.00000 0.00005 0.00005 -0.00009 -0.00008 -0.00009 0.00009 0.00011 0.00009 0.00013 0.00014 0.00014 -0.00006 -0.00005 -0.00005 -0.00002 0.00000 0.00001 0.00003 0.00004 0.00005 0.00007 0.00011 0.00011 0.00014 0.00007 0.00008 0.00010 -0.00013 -0.00012 -0.00015 -0.00017 -0.00016 -0.00019 -0.00014 -0.00014 -0.00016 -0.00003 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00010 0.00008 0.00011 0.00010 0.00009 0.00008 -0.00003 -0.00011 -0.00004 -0.00005 -0.00013 -0.00006 -0.00006 -0.00014 -0.00007 -0.00008 -0.00009 -0.00007 -0.00012 -0.00013 -0.00011 -0.00006 -0.00007 -0.00005 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00005 0.00004 0.00004 0.00002 -0.00001 -0.00001 0.00003 0.00001 0.00001 0.00003 0.00001 0.00000 0.00001 0.00002 0.00003 0.00001 0.00003 0.00003 -0.00001 0.00001 0.00001 0.00057 0.00032 0.00053 0.00029 0.00054 0.00030 0.00000 -0.00002 -0.00001 -0.00004 0.00000 0.00001 0.00002 0.00002 0.00000 -0.00001 0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00004 -0.00001 -0.00002 -0.00001 -0.00002 0.00004 -0.00001 0.00029 0.00023 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00003 0.00002 -0.00049 -0.00043 -0.00045 -0.00044 -0.00037 -0.00039 -0.00130 -0.00120 -0.00130 -0.00135 -0.00125 -0.00135 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 2.39807 2.80949 2.80774 2.80873 2.60948 1.92688 1.92671 2.96865 2.99057 2.92772 2.95702 2.92047 2.09014 2.08696 2.11185 2.08831 2.91456 2.12506 2.08907 2.91460 2.09003 2.12295 2.92053 2.09259 2.09260 2.92134 2.09265 2.09230 2.09782 2.09114 2.86164 2.08353 2.08975 2.75576 2.65243 2.74737 2.72019 2.69901 2.06373 2.58109 2.08145 2.70909 2.71158 2.62974 2.07023 2.63975 2.06543 2.86912 2.87450 2.07218 2.63537 2.07268 2.69982 2.07027 2.07004 2.09393 2.08085 2.09480 2.09499 2.08682 2.09465 1.96425 1.96316 1.93590 2.07049 2.11795 2.08856 1.92118 1.94943 1.82896 1.91494 1.90232 1.94513 2.01108 1.92230 1.88173 1.87199 1.90091 1.87120 1.93613 1.94620 1.88347 1.93352 1.90886 1.85281 1.94384 1.92979 1.90212 1.90326 1.91478 1.86852 1.93712 1.88890 1.94235 1.92125 1.90152 1.87160 1.93294 1.89829 1.90892 1.91197 1.93135 1.87929 1.93307 1.89567 1.91025 1.91092 1.93219 1.88063 1.91998 1.90830 1.92996 1.90739 1.93033 1.86695 2.00041 1.89721 1.86169 1.92617 1.92048 1.85100 2.11764 2.10361 2.06084 2.11826 2.15397 2.00847 2.07978 2.15789 2.04552 2.13812 2.09071 2.05429 2.22845 2.01368 2.04084 2.09475 2.09319 2.09525 2.09729 2.08206 2.10383 2.12205 2.09917 2.06193 2.17767 2.10571 1.99980 2.09556 2.07662 2.11101 2.11383 2.06672 2.10263 2.10782 2.08620 2.08917 2.08397 2.10449 2.09473 1.92933 1.97612 1.92786 1.89053 1.86278 1.87278 1.93686 1.95355 1.93793 1.88775 1.85843 1.88570 -1.39232 0.77174 2.80010 2.68882 -1.43030 0.59806 3.03458 -1.12954 0.91974 -1.03195 1.08712 3.13639 -3.02976 -0.91973 1.13254 1.03617 -3.13699 -1.08471 -0.03269 -3.10111 -3.05458 0.16019 -1.11282 3.05029 1.01395 3.03863 0.91855 -1.11779 0.93025 -1.18982 3.05702 -0.77947 -2.94362 1.35056 1.37256 -0.79159 -2.78060 -2.77631 1.34272 -0.64628 -2.97057 0.22214 1.17729 -1.91318 -0.93134 2.26138 -1.71967 1.34706 0.33630 -2.88015 2.45230 -0.76415 3.05504 0.88376 -1.15261 -1.08107 3.03083 0.99446 0.93864 -1.23264 3.01417 0.98369 -1.11833 3.11678 -1.15076 3.03041 0.98233 3.09113 0.98910 -1.05897 -0.99587 1.10327 -3.13098 -3.08670 -0.98757 1.06137 1.14877 -3.03528 -0.98634 -0.93310 1.16161 -3.07037 1.16076 -3.02772 -0.97651 -3.05302 -0.95831 1.09289 0.94101 -1.15426 3.07807 -1.14901 3.03891 0.98805 3.06328 0.96801 -1.08286 -1.75306 1.41196 0.39560 -2.72256 2.43241 -0.68575 -3.08314 0.05466 0.00855 -3.13684 3.08541 -0.04402 -0.00670 -3.13613 -0.00449 3.13739 3.14066 -0.00064 -3.13653 0.01524 0.00133 -3.13009 0.00045 -3.13735 3.13012 -0.00768 0.01995 -3.12315 3.13780 -0.00531 -0.00180 3.14029 3.13950 -0.00160 -0.00197 3.14049 3.13991 -0.00081 0.00391 -3.13818 -3.14153 -0.00043 0.00055 -3.13989 3.13218 -0.00826 -2.23784 -0.11311 1.98765 0.90519 3.02992 -1.15251 -2.12729 -0.01646 2.09250 1.01294 3.12376 -1.05047 0.00388 -3.13977 -3.13861 0.00093 -0.00318 3.14045 3.13725 -0.00230 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.003069 0.000399 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.297219e-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 R57 R58 R59 R60 R61 1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 26 26 26 27 27 27 14 6 7 8 14 48 49 5 12 13 14 6 28 29 30 31 9 32 33 10 34 35 11 36 37 11 38 39 40 41 17 42 43 15 16 18 20 19 44 21 45 22 23 22 46 24 47 26 27 50 25 51 25 52 53 54 55 56 57 58 59 1.269 1.4868 1.4858 1.4864 1.3809 1.0197 1.0196 1.5709 1.5826 1.5493 1.5648 1.5454 1.106 1.1044 1.1175 1.1051 1.5423 1.1245 1.1055 1.5423 1.106 1.1234 1.5455 1.1073 1.1074 1.5459 1.1074 1.1072 1.1101 1.1066 1.5143 1.1026 1.1058 1.4583 1.4036 1.4538 1.4395 1.4283 1.0921 1.3659 1.1015 1.4336 1.4349 1.3916 1.0955 1.3969 1.093 1.5183 1.5211 1.0965 1.3946 1.0968 1.4287 1.0955 1.0954 1.1081 1.1011 1.1085 1.1086 1.1043 1.1084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 6 6 7 14 14 48 5 5 5 12 12 13 4 4 4 6 6 28 2 2 2 5 5 30 2 2 2 9 9 32 2 2 2 10 10 34 7 7 7 11 11 36 8 8 8 11 11 38 9 9 9 10 10 40 4 4 4 17 17 42 4 4 15 1 1 3 13 13 18 13 13 19 12 12 21 15 15 22 16 16 22 15 15 24 17 17 26 18 18 19 18 18 25 20 20 25 23 23 24 21 21 21 54 54 55 21 21 21 57 57 58 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 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 26 26 26 27 27 27 27 27 27 7 8 8 48 49 49 12 13 14 13 14 14 6 28 29 28 29 29 5 30 31 30 31 31 9 32 33 32 33 33 10 34 35 34 35 35 11 36 37 36 37 37 11 38 39 38 39 39 10 40 41 40 41 41 17 42 43 42 43 43 15 16 16 3 4 4 18 20 20 19 44 44 21 45 45 22 23 23 22 46 46 24 47 47 26 27 27 19 50 50 25 51 51 25 52 52 24 53 53 54 55 56 55 56 56 57 58 59 58 59 59 112.5393 112.4771 110.9153 118.63 121.3499 119.6659 110.0752 111.6942 104.7919 109.7207 108.9929 111.4458 115.2272 110.1406 107.8143 107.2564 108.913 107.2132 110.9307 111.5065 107.9141 110.7825 109.3735 106.1596 111.3725 110.5674 108.9825 109.0499 109.7098 107.0602 110.9876 108.2251 111.2871 110.0805 108.9509 107.2358 110.749 108.7632 109.3742 109.5479 110.6578 107.6756 110.7574 108.6138 109.4502 109.4873 110.7054 107.7517 110.0071 109.338 110.5782 109.286 110.5987 106.9691 114.616 108.7041 106.6645 110.3597 110.037 106.0538 121.3321 120.5278 118.0777 121.368 123.4136 115.0764 119.1623 123.6382 117.1992 122.5053 119.7891 117.7021 127.6808 115.3748 116.9315 120.0202 119.931 120.0488 120.1658 119.2934 120.5404 121.5844 120.2735 118.1396 124.7705 120.6475 114.5819 120.0668 118.9816 120.9516 121.1135 118.4143 120.4722 120.769 119.5302 119.7008 119.4025 120.5782 120.0191 110.5429 113.2211 110.4595 108.3171 106.7312 107.3038 110.9683 111.9296 111.0396 108.1589 106.4806 108.0453 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 48 48 49 49 12 12 12 13 13 13 14 14 14 5 5 5 13 13 13 14 14 14 5 5 12 12 14 14 5 5 12 12 13 13 4 4 4 28 28 28 29 29 29 2 2 2 32 32 32 33 33 33 2 2 2 34 34 34 35 35 35 7 7 7 36 36 36 37 37 37 8 8 8 38 38 38 39 39 39 4 4 42 42 43 43 4 4 16 16 4 4 15 15 13 13 20 20 13 13 18 18 13 13 44 44 12 12 45 45 15 15 23 23 15 15 22 22 16 16 46 46 15 15 47 47 17 17 17 27 27 27 17 17 17 26 26 26 18 18 51 51 20 20 52 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 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 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 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 14 14 14 14 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 24 24 24 24 26 26 26 26 26 26 27 27 27 27 27 27 25 25 25 25 25 25 25 5 30 31 5 30 31 9 32 33 9 32 33 10 34 35 10 34 35 1 4 1 4 6 28 29 6 28 29 6 28 29 17 42 43 17 42 43 17 42 43 15 16 15 16 15 16 1 3 1 3 1 3 2 30 31 2 30 31 2 30 31 11 36 37 11 36 37 11 36 37 11 38 39 11 38 39 11 38 39 10 40 41 10 40 41 10 40 41 9 40 41 9 40 41 9 40 41 21 45 21 45 21 45 18 20 18 20 19 44 19 44 22 23 22 23 24 47 24 47 22 46 22 46 26 27 26 27 19 50 19 50 25 51 25 51 18 50 18 50 25 52 25 52 54 55 56 54 55 56 57 58 59 57 58 59 24 53 24 53 23 53 23 -79.7849 44.2038 160.4202 154.0582 -81.9531 34.2633 173.874 -64.7133 52.7023 -59.1316 62.281 179.6966 -173.5997 -52.7044 64.8821 59.3718 -179.7329 -62.1464 -1.8722 -177.6803 -175.015 9.1769 -63.7622 174.7661 58.0911 174.0944 52.6227 -64.0523 53.2952 -68.1765 175.1486 -44.653 -168.6501 77.3896 78.6514 -45.3456 -159.306 -159.0629 76.94 -37.0203 -170.1998 12.7283 67.4534 -109.6185 -53.3608 129.5674 -98.5355 77.1764 19.2618 -165.0262 140.5011 -43.787 175.0431 50.6423 -66.0374 -61.9377 173.6616 56.9819 53.7835 -70.6173 172.7031 56.3657 -64.0707 178.5823 -65.9267 173.6369 56.2899 177.1118 56.6754 -60.6716 -57.0602 63.2114 -179.393 -176.8546 -56.583 60.8126 65.8173 -173.9111 -56.5155 -53.4636 66.5558 -175.9186 66.5045 -173.476 -55.9505 -174.9272 -54.9078 62.6178 53.9157 -66.1353 176.3586 -65.8337 174.1153 56.6091 175.5132 55.4623 -62.0439 -100.4753 80.881 22.6362 -156.0075 139.3358 -39.3079 -176.6509 3.133 0.4905 -179.7257 176.7807 -2.5227 -0.3846 -179.688 -0.2572 179.7596 179.9451 -0.0381 -179.7107 0.8738 0.0771 -179.3384 0.0262 -179.7558 179.3433 -0.4387 1.1409 -178.9428 179.7664 -0.3173 -0.1036 179.9252 179.8795 -0.0917 -0.1124 179.9376 179.9044 -0.0456 0.2243 -179.805 -179.9964 -0.0258 0.0315 -179.9022 179.4591 -0.4747 -128.1902 -6.4561 113.9094 51.889 173.6232 -66.0114 -121.8101 -0.8745 119.9657 58.1142 179.0499 -60.11 0.2222 -179.8964 -179.8289 0.0525 -0.1828 179.9351 179.7508 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.26959999999974 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AuxInfo=1/0/N:26,27,11,25,24,9,10,19,23,22,20,16,17,12,5,7,8,6,21,18,15,13,14,4,3,2,1/E:(1,2)(6,7)(16,17)/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,19.3,20.3,21.3,22.3,23.3,27.1/rA:59O1NNCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s5;s2;s2;s7;s8;s9s10;s4;s4;s1s3s4;s13;s13;s12;s15;s16;s15;s17;s18s19;s18;s20;s23s24;s21;s21;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s17;s19;s20;s3;s3;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3182591 0.1081651 0.0974240 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= 317 317 317 317 317 MxSgAt= 59 MxSgA2= 59. 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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= 25651 NPrTT= 128934 LenC2= 21886 LenP2D= 66602. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 3.56D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 312 312 312 313 313 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -1116.35268393315 -1116.55372365996 -0.201039726815 -1116.76086307100 -0.207139411039 -1113.44606770032 3.314795370680 -1116.49159025273 -3.045522552403 -1116.90336964751 -0.411779394784 -1116.91893045289 -0.015560805376 -1116.92259582632 -0.003665373436 -1116.92388249370 -0.001286667381 -1116.92390122907 -0.000018735369 -1116.92342637556 0.000474853512 -1116.92343779779 -0.000011422230 -1116.92343112693 0.000006670862 -1116.92344165778 -0.000010530845 -1116.92344202665 -0.000000368878 -1116.92344204607 -0.000000019420 -1116.92344204639 -0.000000000314 -1116.92344204642 -0.000000000030 -1116.92344204650 -0.000000000083 -1116.92344205 19 1.112830400801e+03 -7.678108300094e+03 2.908000607459e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 357344 IEndB= 357344 NGot= 402653184 MDV= 402424371 LenX= 402424371 LenY= 402312374 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. -2.48682244e-01 2.86653321e-01 9.30868387e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 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 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004587996 -0.010192484 -0.050300825 0.001035386 0.008264914 0.004850732 -0.002070001 0.006706744 0.003020885 0.008174062 -0.007371750 -0.008737836 0.012047283 -0.007589156 -0.010677985 0.009782726 0.010271994 0.004734827 -0.012999853 0.007974094 0.014289634 -0.007596080 0.010306063 0.003786813 -0.004712847 -0.002050971 0.000077807 -0.002894355 0.000941198 -0.002471497 -0.003922948 -0.000369573 0.002187756 -0.023126855 -0.013425816 -0.000505602 -0.077886017 0.000001349 -0.019011988 -0.007139215 0.009339453 0.039616471 0.015283453 -0.003153209 -0.006357806 0.003756467 0.005423106 0.016335967 -0.008241614 0.009600201 0.014133120 0.010920182 -0.000640766 0.006291863 0.023425056 0.004425817 0.019608576 0.029132142 0.002689522 -0.026384250 0.007560866 -0.002637129 -0.015185771 -0.008545647 0.005567568 0.022534698 0.021768532 -0.002044481 -0.007767722 -0.014053823 -0.001788783 -0.008688815 0.018783489 0.002434299 0.018691563 0.001496058 -0.006967233 -0.003398411 -0.007441214 0.008242806 0.004115158 -0.000897676 0.003603233 0.002023700 -0.000617791 -0.003604734 0.006119052 0.004572033 -0.013749741 -0.005994341 -0.001362805 0.003948805 -0.005884155 0.000944907 -0.014799338 -0.004907543 0.010194457 0.002020424 -0.001336630 0.004968283 0.003652747 -0.004391254 -0.000691091 -0.014233969 -0.006125354 0.001856860 0.006139849 0.001365815 0.001096823 -0.005215952 0.005773088 0.001636171 0.006258925 0.001505888 -0.004781495 -0.000530740 -0.006269756 -0.000975066 -0.007799499 -0.002364960 -0.006889024 0.000571130 0.003211440 0.011107067 0.007276000 0.000040416 -0.009402348 0.003067517 -0.005467624 -0.008294535 -0.001897862 -0.006034873 -0.005698550 0.003688659 0.008321484 -0.000887007 0.001395059 0.006612286 -0.014587923 0.000005407 -0.001032047 0.001167356 0.000167681 -0.006671203 0.000864089 -0.002505803 0.004780475 0.006165572 0.000375986 0.002116914 0.002273575 0.001639418 0.005820510 0.000396505 -0.001313320 -0.005993745 0.006909734 -0.000356181 -0.000755019 0.002301722 -0.007573337 -0.000232189 -0.000062118 0.005747787 -0.004033389 0.008965242 0.001014520 -0.000793106 0.007072339 -0.004126848 0.002371169 -0.003711384 0.001444033 0.005745167 -0.000757153 -0.008267632 -0.002307581 0.077886017 0.011174573 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1116.96560366807 -1116.96561660354 -0.000012935467 -1116.96561654605 0.000000057493 -1116.96561663220 -0.000000086157 -1116.96561664245 -0.000000010246 -1116.96561664384 -0.000000001387 -1116.96561664401 -0.000000000171 -1116.96561664403 -0.000000000022 -1116.96561664 8 1.111049674182e+03 -7.637375247961e+03 2.888671422707e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 357344 IEndB= 357344 NGot= 402653184 MDV= 402424371 LenX= 402424371 LenY= 402312374 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-9.929484 -9.920977 -9.920719 -9.919349 -9.909104 -9.908983 -9.908967 -9.908588 -9.908551 -9.908259 -9.907868 -9.907617 -9.905467 -9.903737 -9.901142 -9.892490 -9.886126 -9.885587 -9.884983 -9.883757 -9.882393 -9.881921 -9.877521 -0.943977 -0.831786 -0.826396 -0.797778 -0.756876 -0.739827 -0.720648 -0.712978 -0.691900 -0.673991 -0.670932 -0.652709 -0.651203 -0.617695 -0.614143 -0.577155 -0.566795 -0.560706 -0.554247 -0.551527 -0.537764 -0.525650 -0.504488 -0.483373 -0.480964 -0.463242 -0.457847 -0.451316 -0.444332 -0.433165 -0.417795 -0.415331 -0.407340 -0.395416 -0.394125 -0.390220 -0.384573 -0.377480 -0.375226 -0.372567 -0.370257 -0.368447 -0.359764 -0.355807 -0.352395 -0.347007 -0.342240 -0.338446 -0.332326 -0.330060 -0.324283 -0.320136 -0.316440 -0.311477 -0.305442 -0.300214 -0.294769 -0.293553 -0.291163 -0.286970 -0.281987 -0.274973 -0.272083 -0.263940 -0.260288 -0.253664 -0.228457 -0.223944 -0.204980 -0.198272 -0.188742 -0.155722 -0.074486 -0.044876 -0.025051 -0.013283 -0.000691 0.044158 0.060244 0.076368 0.086255 0.091332 0.097980 0.100630 0.103292 0.106658 0.108974 0.113220 0.115118 0.116146 0.120589 0.122163 0.127872 0.130832 0.132142 0.135018 0.135230 0.142143 0.144778 0.147857 0.152956 0.156755 0.160023 0.165328 0.166736 0.173745 0.179007 0.183614 0.186478 0.189932 0.193678 0.196453 0.200635 0.203725 0.204446 0.206858 0.208216 0.209191 0.213403 0.218488 0.221422 0.226678 0.230736 0.232295 0.235053 0.239197 0.239641 0.246818 0.250673 0.254658 0.259666 0.262805 0.270110 0.273408 0.284092 0.286965 0.289263 0.294297 0.300721 0.306157 0.308286 0.314674 0.318770 0.324119 0.329361 0.335041 0.337120 0.345759 0.348175 0.349600 0.355064 0.358337 0.366531 0.367473 0.371748 0.375050 0.377392 0.382631 0.384170 0.384734 0.391011 0.392741 0.400005 0.402595 0.406970 0.414915 0.418119 0.419677 0.421662 0.428697 0.437068 0.441076 0.445348 0.451700 0.462181 0.464189 0.474379 0.476224 0.484557 0.490439 0.492894 0.499818 0.504708 0.512641 0.517986 0.526532 0.532560 0.538967 0.542595 0.556886 0.562878 0.571241 0.577396 0.589220 0.590248 0.598174 0.603765 0.612349 0.617311 0.622267 0.626973 0.638432 0.647409 0.650330 0.672468 0.689340 0.702895 0.704459 0.720054 0.742803 0.762651 0.770541 0.781654 0.805066 0.812677 0.836874 0.845321 0.852446 0.856761 0.877538 0.880958 0.889465 0.898684 0.905981 0.919964 0.941561 0.947094 0.955894 0.962862 0.965814 0.972337 0.979530 0.986455 0.999703 1.010287 1.016058 1.017070 1.023054 1.034407 1.048294 1.058377 1.060253 1.067016 1.096655 1.101444 1.111790 1.121422 1.128250 1.139705 1.143615 1.147404 1.158035 1.165580 1.172779 1.175101 1.188494 1.194232 1.214955 1.219500 1.226592 1.253508 1.257121 1.277994 1.290313 1.303871 1.321963 1.345290 1.371944 1.377287 1.397425 1.399266 1.428866 1.442888 1.468399 1.490148 1.498403 1.529697 1.563231 1.640519 1.817511 22.311013 22.428887 22.477334 22.494181 22.521768 22.577235 22.588575 22.594943 22.604163 22.618952 22.625838 22.643219 22.664014 22.668789 22.676570 22.681360 22.692932 22.701184 22.714974 22.753845 22.761142 22.775632 22.790626 22.806887 31.487114 31.575547 41.607895 29.116895 22.045092 22.048970 15.956740 15.957784 15.953796 15.953820 15.953304 15.954136 15.958131 15.954560 15.954544 15.955022 15.957161 15.958389 15.955086 15.953619 15.953231 15.957676 15.955710 15.955851 15.958651 15.957608 15.957690 15.955427 15.956356 15.955856 2.474581 1.694422 2.098723 1.489977 1.456091 1.472419 1.451559 1.434243 1.557219 1.623953 1.433279 1.608523 1.469887 1.540916 1.354322 1.423048 1.504919 1.564355 1.465314 1.447160 1.501280 1.435238 1.467694 1.183280 1.365929 1.166008 1.454297 1.182478 1.217645 1.106372 1.171590 1.180466 1.172746 1.198628 1.131723 1.161175 1.181283 1.066956 1.214647 1.308282 1.116562 1.354299 1.262191 1.433240 1.176334 1.442328 1.307077 1.431071 1.195140 1.032799 1.308949 1.317188 1.254546 1.255122 1.353444 1.321297 1.140339 1.241185 1.211747 1.244427 1.450734 1.231434 1.287385 1.368080 1.450156 1.213033 1.790439 1.361361 1.896384 1.271460 1.556181 1.665171 1.393736 1.427277 2.069963 1.482081 1.494133 1.575637 1.342568 1.139224 1.112912 1.335050 1.192854 1.235761 1.220383 1.203998 1.032098 1.177976 1.104445 1.200660 1.343177 1.226772 1.144918 1.214581 1.176624 1.156135 1.170723 1.137604 1.140937 1.170926 1.272989 1.200180 1.456513 1.249103 1.140609 1.395516 1.287405 1.354400 1.435991 1.277185 1.271047 1.536276 1.294985 1.400856 1.158934 1.238000 1.591846 1.277924 1.429304 1.220789 1.293698 1.116319 1.342772 1.235199 1.191879 1.329958 1.354495 1.403195 1.425504 1.377050 1.551872 1.483701 1.551617 1.368846 1.670476 1.706198 1.499835 1.463089 1.568221 1.631713 1.489485 1.494404 1.696118 1.730240 1.949200 1.507466 1.330629 1.733870 1.690166 1.626649 1.563410 1.600786 1.788283 1.713779 1.851166 1.894152 1.712730 1.690973 1.998586 2.053251 1.792691 1.820669 1.738799 1.872120 1.799320 1.992230 1.990690 1.914144 2.218071 2.293996 2.150377 2.048728 1.862491 2.274846 2.378436 2.000235 2.150415 2.094972 2.295416 2.253675 2.205061 2.131715 2.293833 2.010502 2.556026 2.242112 1.930469 2.129830 2.148040 2.077895 2.026340 2.195552 2.039781 2.134224 2.180395 2.193426 1.961557 2.461842 2.205225 2.306955 2.115565 2.259864 2.901913 2.137486 2.497394 2.514970 2.253536 2.182311 2.557370 2.098562 2.057170 2.225334 2.092520 2.534893 2.376962 2.709315 2.483777 2.674531 2.738251 2.600572 2.781899 2.866308 2.707113 2.896722 2.829216 2.885599 2.989863 2.945320 2.945323 2.922613 3.057894 2.997445 3.032400 2.831909 2.915872 2.994207 2.911529 2.832086 2.891033 2.781790 2.777165 2.812853 2.820536 2.780515 2.781126 2.613700 2.702407 2.593810 2.662919 2.680660 2.868420 2.686129 2.777236 2.763945 2.730571 2.632095 2.797198 2.743920 2.838591 2.739815 2.741355 2.973515 2.717414 2.914984 2.956200 2.858526 2.862377 3.188041 2.803269 2.915088 2.920768 2.956609 2.907013 3.032038 3.188394 3.020768 2.961434 3.613342 3.699701 5.216485 57.410038 57.407203 57.406448 57.408057 57.403201 57.402496 57.406863 57.411735 57.400950 57.393354 57.403272 57.406006 57.403065 57.401352 57.376446 57.384976 57.392098 57.395672 57.400675 57.406976 57.396037 57.395512 57.392665 57.383899 80.073930 80.071627 105.839968 1.111049674182D+03 PT29841.400S 2017-06-28T02:35:01.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 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|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S 1.13243 0.85924 0.96762 0.84474 1.03660 1.29758 1.07899 0.37104 0.43212 0.21113 1.15937 0.83082 0.82971 0.76727 0.90634 1.17543 0.94514 0.04269 0.31491 0.06613 1.15911 0.83123 0.82426 0.73159 1.18249 0.96803 0.99914 0.53978 0.17994 0.20145 1.17433 0.81370 0.71220 0.64111 0.86339 0.85738 0.86576 0.00400 0.05062 -0.06036 1.17424 0.81400 0.71882 0.68661 0.84842 0.92916 0.89923 0.07177 0.19530 0.17763 1.17426 0.81404 0.72770 0.66195 0.81667 0.94875 0.89600 0.02092 0.24450 0.13064 1.17426 0.81418 0.73114 0.61505 0.92257 0.87617 0.86336 0.11128 0.15484 0.09439 1.17429 0.81416 0.73257 0.61081 0.84029 0.94089 0.87270 0.04646 0.22222 0.12674 1.17424 0.81420 0.72370 0.61348 0.86227 0.92620 0.89271 0.05918 0.20145 0.15878 1.17424 0.81420 0.72441 0.61039 0.88364 0.90922 0.88862 0.11386 0.17348 0.11626 1.17425 0.81426 0.72541 0.59477 0.89608 0.90347 0.88032 0.15648 0.16694 0.09830 1.17419 0.81399 0.71844 0.70928 0.95796 0.84191 0.90114 0.17843 0.11189 0.15122 1.17430 0.81361 0.75252 0.36719 0.92171 0.78505 0.91886 -0.21838 0.19282 -0.10188 1.17454 0.81385 0.78749 0.27266 0.72281 0.86987 0.89186 0.15511 0.09176 0.07439 1.17419 0.81359 0.75417 0.41745 0.94225 0.80753 0.93232 -0.08414 0.18013 -0.09228 1.17426 0.81393 0.74861 0.54139 0.95494 0.78433 0.93043 0.17629 0.25903 0.02416 1.17438 0.81395 0.74877 0.47715 0.84627 0.89304 0.87133 0.21224 0.04935 0.21332 1.17426 0.81371 0.75827 0.38935 0.93999 0.78440 0.92880 -0.21296 0.18510 -0.19084 1.17435 0.81401 0.75016 0.54202 0.93160 0.76425 0.93562 -0.01292 0.24366 0.17194 1.17429 0.81384 0.75601 0.51862 0.95260 0.75677 0.94217 0.08500 0.22341 0.12330 1.17442 0.81403 0.75277 0.37078 0.82040 0.89779 0.84833 0.07350 -0.00827 -0.10177 1.17433 0.81394 0.75076 0.56405 0.93920 0.77432 0.92105 0.21350 0.23968 0.10174 1.17434 0.81395 0.75087 0.56277 0.93101 0.77148 0.93036 0.10002 0.24506 0.18776 1.17435 0.81403 0.75204 0.54192 0.93529 0.76291 0.93432 0.02161 0.24956 0.16211 1.17437 0.81409 0.75467 0.52270 0.94619 0.76260 0.91942 0.14421 0.23050 -0.02076 1.17417 0.81426 0.72546 0.72306 0.91600 0.92525 0.90559 0.21348 0.22922 0.19029 1.17419 0.81428 0.72748 0.71028 0.92857 0.90867 0.90551 0.23507 0.20653 0.19606 0.51652 0.26697 0.52384 0.24794 0.52266 0.27564 0.52082 0.23152 0.51939 0.29890 0.52528 0.26695 0.52083 0.25924 0.52029 0.30449 0.51673 0.27469 0.51906 0.28690 0.51670 0.27472 0.51885 0.28515 0.51864 0.28604 0.52055 0.26269 0.52224 0.22571 0.51570 0.24778 0.52562 0.19664 0.52467 0.25981 0.52222 0.24736 0.52229 0.19114 0.49189 0.18417 0.49410 0.17861 0.52002 0.23800 0.52037 0.23761 0.52143 0.23882 0.52117 0.24639 0.51421 0.27133 0.51722 0.24647 0.51130 0.25110 0.51249 0.26304 0.51517 0.25796 0.51361 0.26459 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 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 C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.231475 -0.037813 -0.617018 0.077860 -0.515185 -0.435435 -0.357234 -0.381140 -0.426207 -0.408331 -0.410281 -0.558441 0.394205 0.145679 0.154787 -0.407377 -0.299819 0.429909 -0.314716 -0.346014 0.358009 -0.492580 -0.467603 -0.348148 -0.247989 -0.816774 -0.806646 0.216515 0.228229 0.201701 0.247660 0.181713 0.207767 0.219929 0.175224 0.208583 0.194036 0.208582 0.196004 0.195325 0.216753 0.252057 0.236517 0.277736 0.215519 0.230420 0.286569 0.323947 0.327282 0.241979 0.242023 0.239747 0.232442 0.214464 0.236310 0.237604 0.224467 0.226870 0.221807 0.00000 -9.92098 -9.92072 -9.91935 -9.90910 -9.90898 -9.90897 -9.90859 -9.90855 -9.90826 -9.90787 -9.90762 -9.90547 -9.90374 -9.90114 -9.89249 -9.88613 -9.88559 -9.88498 -9.88376 -9.88239 -9.88192 -9.87752 -0.94398 -0.83179 -0.82640 -0.79778 -0.75688 -0.73983 -0.72065 -0.71298 -0.69190 -0.67399 -0.67093 -0.65271 -0.65120 -0.61770 -0.61414 -0.57716 -0.56680 -0.56071 -0.55425 -0.55153 -0.53776 -0.52565 -0.50449 -0.48337 -0.48096 -0.46324 -0.45785 -0.45132 -0.44433 -0.43317 -0.41780 -0.41533 -0.40734 -0.39542 -0.39413 -0.39022 -0.38457 -0.37748 -0.37523 -0.37257 -0.37026 -0.36845 -0.35976 -0.35581 -0.35240 -0.34701 -0.34224 -0.33845 -0.33233 -0.33006 -0.32428 -0.32014 -0.31644 -0.31148 -0.30544 -0.30021 -0.29477 -0.29355 -0.29116 -0.28697 -0.28199 -0.27497 -0.27208 -0.26394 -0.26029 -0.25366 -0.22846 -0.22394 -0.20498 -0.19827 -0.18874 -0.15572 -0.07449 -0.04488 -0.02505 -0.01328 -0.00069 0.04416 0.06024 0.07637 0.08626 0.09133 0.09798 0.10063 0.10329 0.10666 0.10897 0.11322 0.11512 0.11615 0.12059 0.12216 0.12787 0.13083 0.13214 0.13502 0.13523 0.14214 0.14478 0.14786 0.15296 0.15676 0.16002 0.16533 0.16674 0.17375 0.17901 0.18361 0.18648 0.18993 0.19368 0.19645 0.20064 0.20372 0.20445 0.20686 0.20822 0.20919 0.21340 0.21849 0.22142 0.22668 0.23074 0.23229 0.23505 0.23920 0.23964 0.24682 0.25067 0.25466 0.25967 0.26280 0.27011 0.27341 0.28409 0.28696 0.28926 0.29430 0.30072 0.30616 0.30829 0.31467 0.31877 0.32412 0.32936 0.33504 0.33712 0.34576 0.34818 0.34960 0.35506 0.35834 0.36653 0.36747 0.37175 0.37505 0.37739 0.38263 0.38417 0.38473 0.39101 0.39274 0.40000 0.40259 0.40697 0.41491 0.41812 0.41968 0.42166 0.42870 0.43707 0.44108 0.44535 0.45170 0.46218 0.46419 0.47438 0.47622 0.48456 0.49044 0.49289 0.49982 0.50471 0.51264 0.51799 0.52653 0.53256 0.53897 0.54260 0.55689 0.56288 0.57124 0.57740 0.58922 0.59025 0.59817 0.60377 0.61235 0.61731 0.62227 0.62697 0.63843 0.64741 0.65033 0.67247 0.68934 0.70289 0.70446 0.72005 0.74280 0.76265 0.77054 0.78165 0.80507 0.81268 0.83687 0.84532 0.85245 0.85676 0.87754 0.88096 0.88946 0.89868 0.90598 0.91996 0.94156 0.94709 0.95589 0.96286 0.96581 0.97234 0.97953 0.98646 0.99970 1.01029 1.01606 1.01707 1.02305 1.03441 1.04829 1.05838 1.06025 1.06702 1.09665 1.10144 1.11179 1.12142 1.12825 1.13970 1.14361 1.14740 1.15804 1.16558 1.17278 1.17510 1.18849 1.19423 1.21495 1.21950 1.22659 1.25351 1.25712 1.27799 1.29031 1.30387 1.32196 1.34529 1.37194 1.37729 1.39743 1.39927 1.42887 1.44289 1.46840 1.49015 1.49840 1.52970 1.56323 1.64052 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0.26996 0.51044 0.32385 0.51224 0.28433 0.51396 0.29652 0.51218 0.28615 0.51394 0.29495 0.51297 0.29768 0.51570 0.27200 0.51657 0.24749 0.50737 0.23225 0.51998 0.21815 0.51830 0.26045 0.51644 0.25602 0.51675 0.20941 0.48873 0.18487 0.48888 0.17344 0.51586 0.24344 0.51617 0.24529 0.51619 0.25146 0.51599 0.25402 0.50839 0.27952 0.51286 0.23946 0.50628 0.26816 0.50789 0.27706 0.51171 0.26282 0.50776 0.27385 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 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 C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.259971 -0.071348 -0.602659 0.142614 -0.500392 -0.417465 -0.359991 -0.368694 -0.400383 -0.390809 -0.398498 -0.608938 0.351568 0.110403 0.124711 -0.412570 -0.301229 0.408279 -0.286154 -0.351317 0.380530 -0.477117 -0.444070 -0.308224 -0.248275 -0.799911 -0.797162 0.228855 0.237762 0.210587 0.238096 0.168757 0.206850 0.212372 0.165718 0.203426 0.189525 0.201662 0.191109 0.189351 0.212299 0.235946 0.260377 0.261870 0.221257 0.227534 0.273832 0.326402 0.337676 0.240700 0.238533 0.232359 0.229982 0.212091 0.247680 0.225551 0.215057 0.225465 0.218392 0.00000 3.47204440e-01 3.69610211e-01 1.08615640e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8825 0.9395 2.7607 3.0468 -148.7438 -156.0156 -167.6230 3.5562 0.0667 -2.3844 8.7170 1.4452 -10.1622 3.5562 0.0667 -2.3844 100.9816 61.0919 83.8536 11.2574 18.1576 0.8867 49.1977 14.2412 0.7997 2.8190 -10760.2680 -2585.5129 -2037.3736 -114.0983 166.5581 -272.3638 200.4888 135.2038 339.1679 -2433.8048 -2114.3736 -787.4093 93.9046 59.4948 -47.3726 0 -1116.9656166 8.276E-9 6.623E-6 6.4808848,1.0744561,-7.555341,2.6439235,0.0495552,-1.7727561 C01 [X(C24H32N2O1)] 0.3472044 0.3696102 1.0861564 @ 0.000001805 0.000010763 0.000010506 0.000008809 -0.000002915 -0.000014927 0.000000523 0.000006660 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0.000001396 -0.000009905 0.000005278 0.000013207 0.000000425 -0.000000240 -0.000005953 -0.000011736 -0.000001338 -0.000002848 -0.000000737 0.000000619 0.000007342 0.000001551 -0.000000891 0.000003240 -0.000005557 -0.000002407 -0.000006055 0.000001384 0.000003057 -0.000003443 -0.000005605 0.000000137 -0.000000069 0.000004450 0.000004013 0.000004231 0.000000761 -0.000002330 -0.000000973 -0.000009316 -0.000000284 -0.000003803 -0.000006256 0.000000276 0.000010016 -0.000001574 -0.000000875 0.000002404 -0.000000492 0.000000235 -0.000004894 0.000000738 -0.000001964 0.000000897 -0.000000914 -0.000001961 -0.000009002 0.000003944 -0.000000168 0.000001495 0.000002655 0.000002029 0.000005808 0.000008723 0.000000893 -0.000001502 0.000007017 -0.000001311 -0.000009032 0.000005880 -0.000000091 -0.000003650 0.000006531 0.000002602 0.000006916 0.000005438 0.000000957 0.000001733 0.000007005 0.000000663 -0.000005658 -0.000002171 0.000004304 0.000000006 0.000003942 0.000004081 -0.000003648 0.000001381 -0.000000905 -0.000012444 -0.000010067 -0.000002161 -0.000002061 -0.000007734 -0.000004492 -0.000004672 -0.000019053 332.26959999999974 AuxInfo=1/0/N:26,27,11,25,24,9,10,19,23,22,20,16,17,12,5,7,8,6,21,18,15,13,14,4,3,2,1/E:(1,2)(6,7)(16,17)/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,19.3,20.3,21.3,22.3,23.3,27.1/rA:59O1NNCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s5;s2;s2;s7;s8;s9s10;s4;s4;s1s3s4;s13;s13;s12;s15;s16;s15;s17;s18s19;s18;s20;s23s24;s21;s21;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s17;s19;s20;s3;s3;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000099704 EM64L-G09RevD.01 28-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 171 C1[X(C24H32N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 332.26959999999974 0 1 AuxInfo=1/0/N:26,27,11,25,24,9,10,19,23,22,20,16,17,12,5,7,8,6,21,18,15,13,14,4,3,2,1/E:(1,2)(6,7)(16,17)/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,19.3,20.3,21.3,22.3,23.3,27.1/rA:59O1NNCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s5;s2;s2;s7;s8;s9s10;s4;s4;s1s3s4;s13;s13;s12;s15;s16;s15;s17;s18s19;s18;s20;s23s24;s21;s21;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s17;s19;s20;s3;s3;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9888.inp" -scrdir="/scratch/" chk=000099704-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 000099704 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 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 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000429 0.000090 0.078334 0.022516 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.120961e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2520.6884930564 334 776 334 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 59 59 59 1.00e+00 60 F C24H32N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.26959999999974 AuxInfo=1/0/N:26,27,11,25,24,9,10,19,23,22,20,16,17,12,5,7,8,6,21,18,15,13,14,4,3,2,1/E:(1,2)(6,7)(16,17)/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,19.3,20.3,21.3,22.3,23.3,27.1/rA:59O1NNCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s5;s2;s2;s7;s8;s9s10;s4;s4;s1s3s4;s13;s13;s12;s15;s16;s15;s17;s18s19;s18;s20;s23s24;s21;s21;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s17;s19;s20;s3;s3;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3182590 0.1081650 0.0974240 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= 25651 NPrTT= 128934 LenC2= 21886 LenP2D= 66602. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 3.56D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 312 314 314 314 317 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -1116.43257365335 -1116.61432961041 -0.181755957061 -1116.76051355900 -0.146183948591 -1113.84139516569 2.919118393314 -1116.56120393971 -2.719808774027 -1116.93357427091 -0.372370331196 -1116.95481582635 -0.021241555445 -1116.96384108335 -0.009025256993 -1116.96530822995 -0.001467146601 -1116.96535311880 -0.000044888852 -1116.96536058788 -0.000007469077 -1116.96558227853 -0.000221690650 -1116.96559497863 -0.000012700100 -1116.96559307626 0.000001902363 -1116.96559520300 -0.000002126740 -1116.96559527437 -0.000000071369 -1116.96559527558 -0.000000001210 -1116.96559527597 -0.000000000387 -1116.96559527599 -0.000000000022 -1116.96559527607 -0.000000000082 -1116.96559528 20 1.111049807751e+03 -7.637375162676e+03 2.888671266593e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 357904 IEndB= 357904 NGot= 402653184 MDV= 402423811 LenX= 402423811 LenY= 402311814 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= 59. Will process 60 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111 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= 402652256 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 NMat= 180 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= 180 NMatS0= 180 NMatT0= 0 NMatD0= 180 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 180 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 177 vectors produced by pass 0 Test12= 2.33D-14 1.00D-09 XBig12= 5.59D+02 8.28D+00. AX will form 177 AO Fock derivatives at one time. 177 vectors produced by pass 1 Test12= 2.33D-14 1.00D-09 XBig12= 1.68D+02 2.44D+00. 177 vectors produced by pass 2 Test12= 2.33D-14 1.00D-09 XBig12= 4.89D-01 4.40D-02. 177 vectors produced by pass 3 Test12= 2.33D-14 1.00D-09 XBig12= 1.34D-04 6.64D-04. 89 vectors produced by pass 4 Test12= 2.33D-14 1.00D-09 XBig12= 2.42D-08 1.39D-05. 4 vectors produced by pass 5 Test12= 2.33D-14 1.00D-09 XBig12= 2.59D-12 8.73D-08. 3 vectors produced by pass 6 Test12= 2.33D-14 1.00D-09 XBig12= 2.76D-15 3.59D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 804 with 180 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 275.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 343.569 5.473 244.121 3.623 28.264 239.601 564.760 7.774 418.386 11.321 103.194 522.585 (Enter /mnt/data/applications/G09/g09/l716.exe) PT17521.600S 2017-06-28T03:48:24.000+02:00 -18.73122 -14.01886 -13.97846 -10.00080 -9.92948 -9.92099 -9.92073 -9.91935 -9.90912 -9.90898 -9.90897 -9.90860 -9.90855 -9.90825 -9.90786 -9.90762 -9.90549 -9.90374 -9.90114 -9.89247 -9.88611 -9.88558 -9.88498 -9.88375 -9.88239 -9.88192 -9.87751 -0.94398 -0.83178 -0.82640 -0.79779 -0.75688 -0.73983 -0.72064 -0.71298 -0.69190 -0.67399 -0.67093 -0.65271 -0.65120 -0.61769 -0.61414 -0.57715 -0.56680 -0.56070 -0.55425 -0.55153 -0.53777 -0.52565 -0.50449 -0.48337 -0.48097 -0.46325 -0.45785 -0.45131 -0.44434 -0.43316 -0.41779 -0.41533 -0.40734 -0.39542 -0.39412 -0.39022 -0.38457 -0.37748 -0.37522 -0.37257 -0.37025 -0.36845 -0.35976 -0.35581 -0.35240 -0.34701 -0.34224 -0.33845 -0.33233 -0.33006 -0.32428 -0.32014 -0.31644 -0.31148 -0.30544 -0.30021 -0.29477 -0.29356 -0.29117 -0.28697 -0.28199 -0.27497 -0.27208 -0.26394 -0.26029 -0.25366 -0.22846 -0.22395 -0.20499 -0.19827 -0.18875 -0.15572 -0.07449 -0.04488 -0.02506 -0.01328 -0.00068 0.04415 0.06023 0.07636 0.08626 0.09133 0.09799 0.10062 0.10329 0.10665 0.10898 0.11322 0.11512 0.11614 0.12059 0.12216 0.12787 0.13083 0.13214 0.13502 0.13524 0.14215 0.14478 0.14786 0.15295 0.15675 0.16003 0.16532 0.16674 0.17374 0.17903 0.18362 0.18648 0.18994 0.19367 0.19645 0.20064 0.20373 0.20445 0.20686 0.20822 0.20919 0.21341 0.21849 0.22142 0.22667 0.23074 0.23230 0.23506 0.23919 0.23964 0.24683 0.25067 0.25467 0.25967 0.26281 0.27010 0.27344 0.28410 0.28696 0.28928 0.29431 0.30072 0.30616 0.30829 0.31465 0.31878 0.32410 0.32935 0.33500 0.33711 0.34573 0.34818 0.34961 0.35508 0.35834 0.36653 0.36748 0.37174 0.37506 0.37739 0.38263 0.38417 0.38474 0.39103 0.39274 0.40003 0.40258 0.40694 0.41495 0.41811 0.41968 0.42166 0.42869 0.43706 0.44107 0.44535 0.45169 0.46218 0.46420 0.47437 0.47623 0.48455 0.49043 0.49289 0.49980 0.50471 0.51263 0.51797 0.52653 0.53255 0.53897 0.54260 0.55688 0.56287 0.57125 0.57739 0.58920 0.59022 0.59819 0.60374 0.61235 0.61730 0.62226 0.62697 0.63845 0.64740 0.65034 0.67245 0.68934 0.70290 0.70445 0.72006 0.74280 0.76266 0.77054 0.78163 0.80505 0.81267 0.83687 0.84533 0.85245 0.85677 0.87757 0.88099 0.88948 0.89872 0.90597 0.91996 0.94156 0.94710 0.95591 0.96286 0.96581 0.97233 0.97952 0.98645 0.99973 1.01029 1.01606 1.01706 1.02306 1.03441 1.04831 1.05839 1.06024 1.06703 1.09666 1.10145 1.11179 1.12143 1.12826 1.13972 1.14362 1.14740 1.15805 1.16560 1.17277 1.17511 1.18849 1.19423 1.21498 1.21951 1.22659 1.25353 1.25718 1.27800 1.29033 1.30389 1.32198 1.34528 1.37198 1.37729 1.39743 1.39927 1.42885 1.44288 1.46840 1.49014 1.49841 1.52973 1.56324 1.64053 1.81751 22.31101 22.42889 22.47733 22.49419 22.52177 22.57723 22.58857 22.59495 22.60417 22.61896 22.62584 22.64322 22.66402 22.66880 22.67657 22.68137 22.69294 22.70119 22.71498 22.75384 22.76114 22.77563 22.79063 22.80688 31.48711 31.57555 41.60787 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 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 C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.259840 -0.071398 -0.602600 0.142584 -0.499623 -0.417721 -0.359899 -0.368572 -0.400355 -0.390908 -0.398324 -0.608767 0.351541 0.110186 0.124466 -0.412719 -0.301201 0.408228 -0.286248 -0.351213 0.380540 -0.477030 -0.443988 -0.308151 -0.248321 -0.800014 -0.797068 0.228680 0.237596 0.210545 0.238135 0.168741 0.206800 0.212373 0.165650 0.203389 0.189511 0.201657 0.191101 0.189287 0.212267 0.235936 0.260321 0.261978 0.221201 0.227580 0.273826 0.326410 0.337662 0.240684 0.238525 0.232339 0.230005 0.212097 0.247706 0.225574 0.215029 0.225442 0.218368 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 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 C C -0.259840 -0.071398 0.061472 0.142584 -0.033347 0.030959 0.015641 0.009452 -0.007455 0.001849 0.003231 -0.112510 0.351541 0.110186 0.124466 -0.150740 -0.080000 0.408228 -0.058668 -0.077387 0.380540 -0.236346 -0.205463 -0.075811 -0.018316 -0.114637 -0.138228 0.00000 -3.22524252e-01 2.34772655e-01 1.13078325e+00 3.43568635e+02 5.47272965e+00 2.44120620e+02 3.62302674e+00 2.82644597e+01 2.39601104e+02 -2.3699 -0.0006 0.0003 0.0007 2.7425 6.1288 21.4373 29.4012 33.1498 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.2698 29.3216 33.0319 36.9851 40.2420 56.1533 83.2707 88.3241 91.5564 110.5414 126.9795 133.9073 154.1474 165.8749 167.5220 177.8116 193.2178 203.7560 227.9577 244.9407 269.7044 288.7413 302.0552 320.1376 334.1702 344.0457 379.5239 391.6006 401.3741 413.6138 428.5560 437.5211 449.0082 450.3112 471.7058 476.4036 514.6096 518.6644 529.8185 545.1459 551.8512 564.6228 590.5825 596.9311 619.8331 656.0865 670.2818 741.5213 748.7575 751.6794 770.2412 777.3364 783.6307 788.7464 795.2854 804.8162 817.4109 848.1519 854.5966 860.8056 865.8319 881.2261 905.9102 912.5211 930.8080 949.6687 957.1688 959.8451 969.2928 987.1122 990.9800 993.1632 998.5854 1008.4231 1026.7312 1039.4632 1044.6742 1053.3981 1059.2181 1073.3344 1081.5769 1089.1963 1096.7468 1099.9504 1115.7508 1122.4777 1133.4275 1149.2473 1149.7336 1155.9946 1172.3563 1182.6467 1192.2298 1199.4485 1229.1657 1235.9313 1253.1688 1262.0882 1265.8678 1272.3431 1277.8089 1288.0663 1289.5060 1307.1339 1312.4113 1328.1052 1331.3579 1340.6358 1345.2443 1351.8133 1361.8194 1365.8718 1367.3490 1387.6567 1396.0480 1398.9445 1402.0664 1412.1721 1442.4291 1450.6732 1454.1306 1455.0793 1458.4784 1459.9730 1460.2437 1464.9576 1467.5216 1470.2325 1474.1557 1475.2248 1480.3405 1491.1156 1516.9479 1576.4045 1585.7751 1600.4123 1625.4872 1630.2204 1688.3251 2810.0180 2825.9119 2881.0248 2955.9488 2964.2693 2965.8237 2983.3417 2984.4054 2995.5975 3009.5177 3023.4011 3026.8791 3027.5121 3031.1708 3031.7211 3034.1471 3043.8346 3053.1835 3060.8136 3063.4449 3074.5776 3081.5087 3101.5434 3119.3179 3122.1213 3134.2952 3145.9547 3155.2923 3171.1636 3175.1631 3507.1033 3661.5257 3.5763 3.5506 3.0978 3.9730 3.8506 3.7779 3.4153 4.8190 4.3056 3.6315 3.9984 1.1123 3.8475 3.9281 2.3718 2.3965 2.4871 2.2678 2.4096 2.1607 3.3829 3.6251 2.2774 2.8486 2.8818 2.6044 1.8912 3.8034 2.4024 3.0577 3.2700 3.2981 2.6440 2.8746 2.9927 3.0549 4.3003 4.0879 3.5095 1.3324 1.9157 1.6322 2.7836 2.5150 2.6363 3.6750 3.7379 4.5764 1.3995 2.0030 3.3835 3.1697 2.1307 2.7650 2.2084 1.4794 1.7507 2.1439 1.5867 1.6556 2.4733 1.5916 2.3845 1.7464 2.0953 1.3899 1.5853 1.6251 1.3920 1.3797 2.0289 1.4680 1.3185 2.5748 2.7408 2.5433 2.3318 2.0775 2.2425 2.3423 1.6860 2.2706 2.1746 1.9416 2.4280 2.6017 2.2733 1.3777 1.4831 2.2535 1.3670 1.1560 1.3701 1.6764 2.1284 1.7974 1.4392 1.3645 1.1976 1.5676 1.6148 1.6556 1.3833 1.4400 1.2180 2.0862 1.3399 1.4381 1.4920 1.4522 1.6832 1.6813 1.5000 1.2943 1.3941 1.2396 2.7366 4.1532 2.3526 1.0912 1.1404 1.3786 1.3311 1.0696 1.0888 1.0897 1.1125 1.0583 1.1079 1.0693 1.0977 1.0854 3.5174 1.8750 5.9756 5.0131 2.6031 5.9354 6.3551 1.0714 1.0701 1.0697 1.0370 1.0394 1.0622 1.0614 1.0613 1.0588 1.0627 1.0874 1.0899 1.0967 1.0901 1.0963 1.0923 1.1032 1.1036 1.0992 1.0928 1.0984 1.0947 1.0952 1.0870 1.0863 1.0896 1.0954 1.0960 1.0968 1.0934 1.0445 1.1044 0.0010 0.0018 0.0020 0.0032 0.0037 0.0070 0.0140 0.0221 0.0213 0.0261 0.0380 0.0118 0.0539 0.0637 0.0392 0.0446 0.0547 0.0555 0.0738 0.0764 0.1450 0.1781 0.1224 0.1720 0.1896 0.1816 0.1605 0.3436 0.2280 0.3082 0.3538 0.3720 0.3141 0.3434 0.3923 0.4085 0.6710 0.6479 0.5804 0.2333 0.3437 0.3066 0.5720 0.5280 0.5967 0.9320 0.9895 1.4826 0.4623 0.6668 1.1827 1.1285 0.7709 1.0135 0.8230 0.5646 0.6892 0.9087 0.6827 0.7228 1.0924 0.7282 1.1530 0.8568 1.0696 0.7385 0.8557 0.8821 0.7705 0.7921 1.1739 0.8531 0.7746 1.5427 1.7023 1.6191 1.4993 1.3582 1.4824 1.5899 1.1621 1.5871 1.5411 1.3841 1.7809 1.9313 1.7207 1.0721 1.1551 1.7742 1.1069 0.9526 1.1474 1.4210 1.8947 1.6176 1.3316 1.2805 1.1307 1.4952 1.5534 1.6183 1.3552 1.4496 1.2360 2.1681 1.3993 1.5228 1.5908 1.5636 1.8392 1.8480 1.6523 1.4685 1.6008 1.4293 3.1696 4.8799 2.8839 1.3530 1.4208 1.7197 1.6683 1.3432 1.3679 1.3778 1.4116 1.3478 1.4185 1.3711 1.4173 1.4219 4.7689 2.7453 8.8535 7.5652 4.0523 9.2937 10.6729 4.9844 5.0350 5.2314 5.3384 5.3811 5.5049 5.5659 5.5692 5.5981 5.6710 5.8564 5.8835 5.9227 5.9012 5.9370 5.9244 6.0222 6.0614 6.0672 6.0423 6.1178 6.1243 6.2075 6.2316 6.2387 6.3069 6.3875 6.4287 6.4985 6.4945 7.5690 8.7235 0.0357 0.2733 0.1988 0.1787 0.2474 0.0015 1.9037 9.1124 2.6901 0.5522 0.8607 0.3805 0.3871 0.4344 3.7225 0.2366 0.9175 3.3354 1.2913 0.3621 4.1376 3.0864 1.2637 2.4988 1.3660 1.9390 2.9129 5.8116 0.3777 1.2393 1.8747 5.1922 9.2674 2.5692 0.2833 1.4358 6.2918 9.3075 3.8667 140.9733 36.1039 22.9641 0.6459 24.3569 39.6229 2.4449 6.0684 10.3829 5.2037 10.5845 2.7439 4.7589 43.1176 24.1662 9.7921 0.0698 55.3933 2.7862 9.7672 14.8071 0.5638 1.4066 10.3702 4.0964 0.9561 0.4648 11.3802 8.6379 1.0299 2.8691 10.3355 11.6559 0.0357 6.7015 4.7138 6.6757 7.3171 13.3547 3.9335 4.5294 2.7944 9.6804 7.1426 17.2443 19.8976 4.3022 7.1504 7.8311 1.9349 30.2784 1.6792 2.0814 19.0696 1.3542 4.9641 1.8755 2.0460 2.1890 5.5918 4.4989 6.0409 42.0502 8.4930 8.9150 5.8556 68.0249 8.4170 0.4199 12.8952 8.0590 4.5415 2.1467 10.5190 18.1716 2.9039 8.4511 4.3839 4.7259 9.0009 7.0650 3.0688 0.4473 3.3465 6.6567 12.1990 11.8402 5.4844 22.3438 1.6948 16.5954 7.1071 16.9674 13.4439 90.6342 10.9697 12.2389 200.4594 9.7578 7.7322 56.1501 131.1426 80.2936 39.8258 44.2336 39.2834 33.3123 38.0001 14.5159 8.3801 48.2630 84.3151 9.0951 25.1524 42.7663 20.4719 20.2910 95.4993 22.6589 21.5229 14.8750 66.9479 26.0165 1.5204 3.1804 12.9117 30.1678 32.8543 14.1096 9.4323 27.6759 29.0663 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 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.01 -0.04 0.01 -0.02 0.02 -0.01 -0.04 -0.03 0.00 -0.02 -0.03 0.01 -0.02 -0.04 0.01 -0.02 -0.06 0.03 -0.05 0.02 -0.12 0.00 0.01 0.07 -0.06 0.12 -0.14 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