Gaussian 09 GINC-KIMIK2072 CBGUSER 000266880 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 394.2927999999997 0 1 AuxInfo=1/0/N:29,25,28,27,26,10,13,23,24,15,16,17,19,9,14,22,11,12,21,18,20,8,7,2,3,6,4,5,1/E:(8,9)(11,12)(24,25)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1,24.1,25.1/rA:56SO1O1OOOO1NCCC3C3CC3C3C3C3C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s1;s8;s9;s8;s1;s10;s11;s11;s12;s12;s4s14;s15;s5s7s13;s6s18s19;;s16s22;s17s22;s22;s5;s4;s6;s26;s9;s9;s10;s10;s13;s13;s14;s15;s16;s17;s19;s23;s24;s25;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14939.inp" -scrdir="/scratch/" chk=000266880.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000266880 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 32 16 16 16 16 16 16 14 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 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 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 1 1 1 1 4 4 5 5 6 6 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 19 19 22 22 22 23 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 2 3 8 12 18 27 20 26 21 28 20 9 11 10 30 31 13 32 33 14 15 16 17 20 34 35 18 36 19 37 23 38 24 39 21 21 40 23 24 25 41 42 43 44 45 29 46 47 48 49 50 51 52 53 54 55 56 1.4568 1.4495 1.7286 1.7186 1.3737 1.4496 1.3772 1.4611 1.3786 1.4481 1.2096 1.4899 1.4434 1.5391 1.1208 1.1141 1.5283 1.1098 1.111 1.4176 1.3942 1.3996 1.4007 1.5018 1.122 1.1117 1.3862 1.0867 1.4073 1.0955 1.3952 1.0962 1.3934 1.0965 1.436 1.387 1.0871 1.4052 1.4073 1.4916 1.0882 1.0883 1.1007 1.0983 1.101 1.5154 1.1051 1.105 1.0935 1.0935 1.0982 1.0983 1.0935 1.0932 1.0956 1.0969 1.1007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 8 18 20 21 1 1 9 8 8 8 10 10 30 9 9 9 13 13 32 8 8 14 1 1 16 10 10 10 20 20 34 11 11 18 11 11 19 12 12 23 12 12 24 4 4 14 15 15 21 5 5 7 6 6 18 23 23 24 16 16 22 17 17 22 22 22 22 43 43 44 5 5 5 29 29 46 4 4 4 48 48 49 6 6 6 51 51 52 26 26 26 54 54 55 1 1 1 1 1 1 4 5 6 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 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 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 3 8 12 8 12 12 27 26 28 9 11 11 10 30 31 30 31 31 13 32 33 32 33 33 14 15 15 16 17 17 20 34 35 34 35 35 18 36 36 19 37 37 23 38 38 24 39 39 14 21 21 21 40 40 7 13 13 18 19 19 24 25 25 22 41 41 22 42 42 43 44 45 44 45 45 29 46 47 46 47 47 48 49 50 49 50 50 51 52 53 52 53 53 54 55 56 55 56 56 118.1333 108.1574 109.8247 105.6172 110.5079 103.4745 117.162 118.1624 116.8676 117.1905 118.875 115.3648 114.679 108.409 107.817 110.5051 109.123 105.914 114.0869 110.1736 108.2082 109.0368 109.2379 105.7603 117.1708 122.1247 120.6928 119.807 120.3716 119.8175 112.0142 111.4054 110.5555 109.7049 109.4062 103.4062 119.1092 119.098 121.79 120.1782 120.889 118.9299 120.2625 120.0385 119.6972 120.2272 119.9583 119.8137 126.5882 113.1672 120.2443 119.8792 118.9141 121.2046 121.901 108.359 129.7368 113.0916 127.02 119.8878 119.5658 120.6877 119.7465 120.0419 119.8067 120.1513 120.0834 119.9532 119.9634 111.4112 113.1087 111.205 106.9168 106.913 106.9458 109.9782 100.8411 108.4751 113.3313 112.6407 110.8506 110.4394 110.4442 101.4171 112.0073 111.0085 111.053 101.4238 110.5616 110.481 110.9167 110.9665 112.0209 111.476 111.5297 110.8886 107.9531 107.5585 107.236 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 12 12 2 2 3 3 8 8 27 27 18 18 18 26 26 20 20 20 28 28 21 21 21 1 1 1 11 11 11 1 1 9 9 8 8 8 30 30 30 31 31 31 9 9 9 32 32 32 33 33 33 8 8 15 15 8 8 14 14 1 1 17 17 1 1 16 16 10 10 34 34 35 35 11 11 36 36 11 11 37 37 12 12 38 38 12 12 39 39 4 4 14 14 15 15 40 40 24 24 25 25 23 23 25 25 23 23 23 24 24 24 5 5 5 46 46 46 47 47 47 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 8 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 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 22 22 22 22 22 26 26 26 26 26 26 26 26 26 8 8 8 8 8 8 12 12 12 12 12 12 18 18 27 27 27 20 20 26 26 26 21 21 28 28 28 9 9 9 9 9 9 11 11 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 20 20 18 18 18 18 19 19 19 19 23 23 23 23 24 24 24 24 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 25 25 29 29 29 29 29 29 29 29 29 9 11 9 11 9 11 16 17 16 17 16 17 14 21 48 49 50 7 13 29 46 47 18 19 51 52 53 10 30 31 10 30 31 14 15 14 15 13 32 33 13 32 33 13 32 33 20 34 35 20 34 35 20 34 35 18 36 18 36 19 37 19 37 23 38 23 38 24 39 24 39 5 7 5 7 5 7 4 21 4 21 21 40 21 40 22 41 22 41 22 42 22 42 6 19 6 19 6 18 6 18 16 41 16 41 17 42 17 42 43 44 45 43 44 45 54 55 56 54 55 56 54 55 56 87.0624 -59.3741 -40.3056 173.2578 -156.4758 57.0876 -160.4348 18.8471 -28.3684 150.9135 84.2868 -96.4313 -0.7147 179.4903 -62.0828 62.3688 -179.8304 -2.5966 177.9918 78.1693 -161.9178 -45.4257 -176.965 3.3212 178.6793 60.9817 -63.6001 -85.1433 38.8593 153.0962 62.4602 -173.5372 -59.3004 -136.4323 42.326 76.5397 -104.702 81.9197 -41.0971 -156.2777 -40.9616 -163.9783 80.8411 -157.0343 79.9489 -35.2317 66.6152 -56.6922 -171.0832 -169.7522 66.9404 -47.4506 -54.6183 -177.9257 67.6832 178.1743 -1.2233 -0.6028 179.9997 -177.5942 3.0345 1.1211 -178.2502 179.7074 0.2016 0.4214 -179.0844 -179.6806 0.0161 -0.3988 179.2979 177.3024 -2.048 -58.437 122.2126 54.3481 -125.0023 -179.8956 -0.1138 -0.5149 179.2669 -0.9108 179.6118 178.4727 -1.0046 -0.1152 -179.9713 179.3923 -0.4638 0.0702 -179.8788 -179.6269 0.4241 0.3873 -179.8764 -179.4222 0.3142 179.8936 0.1973 -0.6413 179.6624 -0.2131 179.6425 179.7983 -0.3461 0.2356 -179.8154 -179.7757 0.1732 122.5333 2.0595 -118.3025 -57.4552 -177.9291 61.7089 172.0271 51.2772 -68.1621 60.0182 -60.7317 179.8291 -66.844 172.4061 52.9669 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 290 336 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 56 56 56 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= 27028 NPrTT= 136149 LenC2= 21715 LenP2D= 64131. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 352 RedAO= T EigKep= 3.56D-04 NBF= 352 NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 290 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00017 0.00117 0.00314 0.00450 0.00515 0.00536 0.00642 0.00773 0.00818 0.00970 0.01061 0.01182 0.01476 0.01677 0.01823 0.01854 0.01876 0.01946 0.01987 0.02018 0.02037 0.02067 0.02075 0.02104 0.02112 0.02122 0.02127 0.02130 0.02141 0.02147 0.02166 0.02281 0.02416 0.02783 0.03345 0.03817 0.04492 0.04647 0.04850 0.05145 0.05294 0.05427 0.05607 0.05722 0.05808 0.07162 0.07309 0.08129 0.08766 0.09046 0.09520 0.09928 0.10004 0.10506 0.10610 0.10632 0.11214 0.11761 0.12497 0.12697 0.13071 0.13466 0.13760 0.14441 0.15820 0.15923 0.15934 0.15946 0.15969 0.15988 0.15998 0.16000 0.16005 0.16008 0.16012 0.16039 0.16048 0.16063 0.16096 0.16213 0.16417 0.17155 0.17329 0.18856 0.20954 0.21844 0.22058 0.22154 0.22325 0.22452 0.23155 0.23510 0.23797 0.24485 0.24586 0.24684 0.24980 0.25000 0.25009 0.25083 0.25161 0.25392 0.26296 0.26850 0.27314 0.28259 0.28811 0.29852 0.30834 0.31245 0.31565 0.32051 0.32232 0.32441 0.32506 0.32615 0.32939 0.33147 0.33162 0.33449 0.33585 0.33702 0.33720 0.33878 0.33916 0.33955 0.34060 0.34090 0.34104 0.34180 0.34307 0.34404 0.34410 0.34419 0.34437 0.35007 0.35137 0.35174 0.35237 0.37444 0.38009 0.38527 0.39005 0.39327 0.40530 0.41002 0.41255 0.41695 0.42534 0.43845 0.44968 0.45498 0.46178 0.46635 0.46937 0.48138 0.48202 0.49346 0.49765 0.50837 0.92104 0.97777 RFO step: Lambda=-5.65634801D-09. 1 2 3 0.00142240 0.00000448 0.00000000 0.00000433 0.00000000 0.00000000 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 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 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 3.10152 3.08447 3.65798 3.55209 2.64206 2.76862 2.63035 2.82434 2.63627 2.77044 2.37097 2.82375 2.71984 2.92577 2.08921 2.09422 2.91665 2.08894 2.09191 2.69110 2.67510 2.65397 2.65012 2.87868 2.09152 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1.89079 1.86693 2.02567 2.17362 2.08359 2.06579 2.06224 2.15469 1.95884 1.97180 1.91802 1.89032 1.87233 1.84661 2.11206 2.05064 2.12048 2.09237 2.09810 2.09177 2.05423 2.10345 2.12534 2.05483 2.09799 2.13025 2.17921 2.02061 2.08333 2.11132 2.07775 2.09410 2.15618 1.92679 2.20015 2.01894 2.18096 2.08325 2.07204 2.10297 2.10783 2.11532 2.08202 2.08583 2.11522 2.08178 2.08618 1.93255 1.94795 1.94821 1.86999 1.87376 1.88791 1.93459 1.80623 1.89071 1.95798 1.94621 1.92230 1.94242 1.94247 1.83187 1.91174 1.91632 1.91768 1.83022 1.94255 1.94251 1.91618 1.91647 1.91434 1.91549 1.93561 1.93252 1.88840 1.88854 1.90212 1.66496 -0.77643 -0.65477 -3.09616 -2.63409 1.20771 -2.81697 0.29258 -0.53040 2.57915 1.39193 -1.78171 0.00540 -3.12812 -1.06966 1.06811 -3.14155 -0.05384 3.09938 1.53488 -2.64601 -0.60568 3.13424 0.00164 3.14010 1.06929 -1.07195 -1.48699 0.70673 2.67477 0.88307 3.07679 -1.23836 -1.96235 1.15209 1.95629 -1.21245 1.28609 -0.89069 -2.90548 -0.88039 -3.05718 1.21122 -2.91795 1.18846 -0.82633 1.18216 -0.96132 -3.01914 -2.92214 1.21756 -0.84026 -0.88874 -3.03222 1.19314 -3.13384 0.00450 0.03342 -3.11142 -3.13256 -0.03773 -0.01897 3.07587 3.11544 -0.00685 0.00771 -3.11458 -3.11833 0.00729 -0.01053 3.11509 -2.93280 0.22078 -0.74398 2.40960 1.24194 -1.88767 3.12695 -0.02298 -0.01127 3.12199 -0.00546 3.12971 -3.10047 0.03471 -0.00127 -3.13753 3.12076 -0.01549 0.00700 -3.13728 -3.11830 0.02060 -0.00082 3.13232 -3.13482 -0.00168 -3.13500 0.01589 0.01307 -3.11923 -0.00184 3.13441 -3.11546 0.02078 -0.00111 -3.14001 3.11243 -0.02646 1.45174 -0.62985 -2.74494 -1.66131 2.54029 0.42519 3.05850 0.97298 -1.14093 1.04895 -1.03657 3.13271 -1.11668 3.08099 0.96708 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.011420 0.001422 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -4.807205e-08 Optimization completed on the basis of negligible forces. -- 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 1 1 1 1 4 4 5 5 6 6 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 19 19 22 22 22 23 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 2 3 8 12 18 27 20 26 21 28 20 9 11 10 30 31 13 32 33 14 15 16 17 20 34 35 18 36 19 37 23 38 24 39 21 21 40 23 24 25 41 42 43 44 45 29 46 47 48 49 50 51 52 53 54 55 56 1.6413 1.6322 1.9357 1.8797 1.3981 1.4651 1.3919 1.4946 1.3951 1.4661 1.2547 1.4943 1.4393 1.5482 1.1056 1.1082 1.5434 1.1054 1.107 1.4241 1.4156 1.4044 1.4024 1.5233 1.1068 1.1084 1.4074 1.093 1.4126 1.0925 1.4116 1.0946 1.4131 1.0947 1.4352 1.4131 1.0937 1.4218 1.4194 1.518 1.0964 1.096 1.1072 1.1043 1.1034 1.5317 1.1016 1.1038 1.1076 1.1076 1.0996 1.0995 1.1073 1.1073 1.1062 1.104 1.103 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 8 18 20 21 1 1 9 8 8 8 10 10 30 9 9 9 13 13 32 8 8 14 1 1 16 10 10 10 20 20 34 11 11 18 11 11 19 12 12 23 12 12 24 4 4 14 15 15 21 5 5 7 6 6 18 23 23 24 16 16 22 17 17 22 22 22 22 43 43 44 5 5 5 29 29 46 4 4 4 48 48 49 6 6 6 51 51 52 26 26 26 54 54 55 1 1 1 1 1 1 4 5 6 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 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 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 3 8 12 8 12 12 27 26 28 9 11 11 10 30 31 30 31 31 13 32 33 32 33 33 14 15 15 16 17 17 20 34 35 34 35 35 18 36 36 19 37 37 23 38 38 24 39 39 14 21 21 21 40 40 7 13 13 18 19 19 24 25 25 22 41 41 22 42 42 43 44 45 44 45 45 29 46 47 46 47 47 48 49 50 49 50 50 51 52 53 52 53 53 54 55 56 55 56 56 119.8926 113.6616 106.7329 105.0099 109.2456 100.5868 116.9183 116.6677 117.3426 111.5176 112.3221 121.2489 119.5927 106.7922 103.9775 110.0613 108.7973 106.8348 115.0811 110.0578 106.196 109.8275 108.3344 106.9663 116.0626 124.5387 119.3808 118.3615 118.1576 123.4534 112.2341 112.9752 109.8947 108.3073 107.2765 105.8021 121.0121 117.4931 121.4945 119.8837 120.2125 119.8497 117.6992 120.5181 121.7731 117.7338 120.2054 122.0541 124.861 115.7715 119.3659 120.9694 119.0469 119.9826 123.539 110.3973 126.06 115.6769 124.9594 119.3617 118.7192 120.4838 120.7773 121.199 119.2916 119.5087 121.1932 119.2771 119.5295 110.725 111.607 111.6272 107.1377 107.3646 108.1693 110.8437 103.4895 108.3295 112.1844 111.5091 110.1397 111.2928 111.295 104.959 109.5346 109.7967 109.8748 104.8635 111.2996 111.2976 109.7893 109.8059 109.6837 109.7486 110.9022 110.7254 108.1972 108.2054 108.9838 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 12 12 2 2 3 3 8 8 27 27 18 18 18 26 26 20 20 20 28 28 21 21 21 1 1 1 11 11 11 1 1 9 9 8 8 8 30 30 30 31 31 31 9 9 9 32 32 32 33 33 33 8 8 15 15 8 8 14 14 1 1 17 17 1 1 16 16 10 10 34 34 35 35 11 11 36 36 11 11 37 37 12 12 38 38 12 12 39 39 4 4 14 14 15 15 40 40 24 24 25 25 23 23 25 25 23 23 23 24 24 24 5 5 5 46 46 46 47 47 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 8 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 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 22 22 22 22 22 26 26 26 26 26 26 26 26 8 8 8 8 8 8 12 12 12 12 12 12 18 18 27 27 27 20 20 26 26 26 21 21 28 28 28 9 9 9 9 9 9 11 11 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 20 20 18 18 18 18 19 19 19 19 23 23 23 23 24 24 24 24 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 25 25 29 29 29 29 29 29 29 29 9 11 9 11 9 11 16 17 16 17 16 17 14 21 48 49 50 7 13 29 46 47 18 19 51 52 53 10 30 31 10 30 31 14 15 14 15 13 32 33 13 32 33 13 32 33 20 34 35 20 34 35 20 34 35 18 36 18 36 19 37 19 37 23 38 23 38 24 39 24 39 5 7 5 7 5 7 4 21 4 21 21 40 21 40 22 41 22 41 22 42 22 42 6 19 6 19 6 18 6 18 16 41 16 41 17 42 17 42 43 44 45 43 44 45 54 55 56 54 55 56 54 55 95.3957 -44.4818 -37.5126 -177.3901 -150.9213 69.2012 -161.4387 16.7217 -30.4296 147.7308 79.7107 -102.1289 0.3065 -179.2303 -61.2874 61.1981 -179.9975 -3.0878 177.5776 87.935 -151.6123 -34.7097 179.5737 0.0905 179.9185 61.27 -61.4142 -85.1935 40.4987 153.2578 50.5962 176.2884 -70.9526 -112.4362 66.0098 112.0908 -69.4632 73.6869 -51.0332 -166.4714 -50.4443 -175.1644 69.3974 -167.1874 68.0925 -47.3457 67.7333 -55.0795 -172.9827 -167.4263 69.7609 -48.1423 -50.9215 -173.7343 68.3625 -179.5534 0.2606 1.9157 -178.2704 -179.4845 -2.1644 -1.0866 176.2335 178.4975 -0.396 0.4415 -178.452 -178.6621 0.4219 -0.6024 178.4816 -168.0437 12.6424 -42.6339 138.0522 71.1501 -108.1639 179.161 -1.3176 -0.6454 178.876 -0.3144 179.3182 -177.6443 1.9884 -0.0747 -179.7663 178.804 -0.8875 0.4014 -179.7553 -178.6646 1.1787 -0.0466 179.4674 -179.6105 -0.0965 -179.6226 0.9118 0.7482 -178.7174 -0.1021 179.5887 -178.496 1.1949 -0.066 -179.909 178.3229 -1.52 82.8253 -36.4318 -157.6183 -95.5353 145.2077 24.0211 175.238 55.7471 -65.3717 60.0992 -59.3917 179.4895 -63.9823 176.5268 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 394.2927999999997 AuxInfo=1/0/N:29,25,28,27,26,10,13,23,24,15,16,17,19,9,14,22,11,12,21,18,20,8,7,2,3,6,4,5,1/E:(8,9)(11,12)(24,25)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1,24.1,25.1/rA:56SO1O1OOOO1NCCC3C3CC3C3C3C3C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s1;s8;s9;s8;s1;s10;s11;s11;s12;s12;s4s14;s15;s5s7s13;s6s18s19;;s16s22;s17s22;s22;s5;s4;s6;s26;s9;s9;s10;s10;s13;s13;s14;s15;s16;s17;s19;s23;s24;s25;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1919072 0.0954044 0.0744313 -18.74295 -18.74104 -14.01428 -10.00653 -9.96224 -9.95996 -9.94798 -9.94752 -9.94117 -9.93889 -9.93830 -9.93568 -9.93043 -9.92959 -9.92351 -9.92080 -9.91983 -9.90382 -9.90359 -9.90319 -9.89603 -9.88972 -9.88671 -9.87630 -7.92447 -5.94413 -5.94151 -5.94007 -1.08474 -1.00884 -0.99148 -0.97123 -0.95728 -0.92691 -0.86105 -0.81521 -0.77657 -0.75062 -0.71950 -0.70224 -0.69896 -0.68941 -0.68825 -0.67269 -0.64707 -0.63910 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-0.12064 -0.21541 0.03281 0.09534 -0.09385 0.02079 -0.11816 0.04038 0.31407 0.10033 -0.02825 0.01328 0.01438 0.00823 0.00643 0.00305 -0.00294 -0.00199 0.00178 -0.01827 -0.09254 0.00076 -0.00134 0.00230 -0.00462 0.00671 -0.01520 -0.00704 -0.00104 -0.15000 -0.00487 0.01582 -0.00436 -0.01968 -0.00433 -0.00713 -0.00240 -0.00548 -0.00129 0.02435 0.00417 -0.00394 0.00118 -0.01462 -0.01246 -0.00083 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 5.4653 -0.1810 -0.0174 5.4683 -165.7614 -163.4534 -168.8662 -13.0812 -3.9674 -6.3402 0.2656 2.5736 -2.8392 -13.0812 -3.9674 -6.3402 -47.1556 32.8799 43.5180 75.9872 -3.4259 -71.2057 83.5244 38.5847 -20.4107 -16.5286 -11049.7344 -5010.9873 -1765.3849 176.1318 -118.8041 -12.4947 -618.1599 -8.1770 -399.9318 -2642.0435 -2290.5949 -1161.9539 -212.8852 -178.7151 99.7084 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 394.2927999999997 AuxInfo=1/0/N:29,25,28,27,26,10,13,23,24,15,16,17,19,9,14,22,11,12,21,18,20,8,7,2,3,6,4,5,1/E:(8,9)(11,12)(24,25)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1,24.1,25.1/rA:56SO1O1OOOO1NCCC3C3CC3C3C3C3C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s1;s8;s9;s8;s1;s10;s11;s11;s12;s12;s4s14;s15;s5s7s13;s6s18s19;;s16s22;s17s22;s22;s5;s4;s6;s26;s9;s9;s10;s10;s13;s13;s14;s15;s16;s17;s19;s23;s24;s25;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1896270 0.0967731 0.0735337 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= 322 324 324 324 325 MxSgAt= 56 MxSgA2= 56. 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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= 27028 NPrTT= 136149 LenC2= 21681 LenP2D= 63856. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 352 RedAO= T EigKep= 4.04D-04 NBF= 352 NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352 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= 324 324 325 325 325 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1717.75527512791 -1717.73102002945 0.024255098454 -1718.27699088488 -0.545970855425 -1718.35229990031 -0.075309015430 -1718.54401752399 -0.191717623682 -1718.55893780188 -0.014920277894 -1718.56122368314 -0.002285881255 -1718.56166909410 -0.000445410959 -1718.56168987374 -0.000020779641 -1718.56169319509 -0.000003321347 -1718.56191952614 -0.000226331053 -1718.56192766576 -0.000008139617 -1718.56192570277 0.000001962986 -1718.56192806194 -0.000002359172 -1718.56192809591 -0.000000033968 -1718.56192809906 -0.000000003146 -1718.56192809934 -0.000000000286 -1718.56192809931 0.000000000035 -1718.56192809924 0.000000000067 -1718.56192810 19 1.713573700890e+03 -1.023253245095e+04 3.699097540273e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 394598 IEndB= 394598 NGot= 402653184 MDV= 402399483 LenX= 402399483 LenY= 402275138 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. 2.15020108e+00 -7.12056376e-02 -6.84474397e-03 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 16 8 8 8 8 8 8 7 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 0.093560409 0.029012401 0.059789249 -0.026930646 0.074496188 -0.160923609 -0.135468888 -0.098171238 0.071570784 0.006367895 0.002941206 0.003422381 0.004976284 0.003749291 -0.019781399 0.003529278 0.001745245 0.003069596 -0.006685483 -0.013292388 0.067681589 0.012087020 0.032403728 0.034902703 -0.009076582 -0.010472817 0.011299320 0.001895319 0.009978797 0.002398401 -0.004745960 -0.013069196 0.002288542 0.052807018 -0.033139672 -0.003872574 0.011420196 0.003042737 -0.010742822 -0.006908355 -0.003782538 -0.000388842 -0.004201300 0.003380455 -0.012286004 -0.013780389 -0.001517067 0.013079326 -0.003570848 0.014527871 -0.011704240 0.004248960 0.007723302 -0.011959041 -0.001661924 0.001023889 -0.007762716 0.007491208 0.012730642 -0.055757788 0.002137439 -0.003777776 0.014066153 0.004826235 -0.003417582 -0.000055702 -0.000100954 -0.000575909 -0.000086154 0.000279753 -0.001220383 0.000683093 0.011318660 -0.007904822 -0.000629341 -0.002051801 -0.006861870 -0.006615189 0.012135611 0.007747498 -0.001113439 0.010042842 0.002675998 0.010253643 -0.004857107 0.004761971 0.007757029 0.007271061 0.007060113 -0.001817457 0.001332321 -0.003030622 -0.005405247 -0.000050737 -0.002391156 0.001831706 0.000282034 -0.002457358 -0.000674893 -0.004618749 0.003488177 0.007250534 -0.002420100 -0.002324573 0.003368003 -0.000909477 -0.003027133 0.003335710 -0.000223797 -0.001056963 0.002821102 -0.001053227 0.001190748 -0.000890523 -0.001654536 -0.000871702 0.001262303 0.001490589 0.002398813 -0.003971306 0.000952452 -0.003502705 0.002676015 0.003167587 0.000784929 -0.003410600 0.000721057 -0.000908332 -0.003609209 -0.001476849 -0.001747632 0.002878777 0.003137698 0.002107281 -0.000302972 -0.005333985 -0.002717496 0.004535118 -0.003055736 -0.000578966 0.000297812 -0.007127928 0.000437653 0.005930602 -0.001555731 -0.008459076 0.003551599 -0.001682562 -0.003156506 0.007643072 0.001927701 0.003608578 -0.007387490 -0.004582419 0.005619816 -0.005701093 0.001322316 -0.002953853 -0.009125967 -0.005757752 -0.003664037 -0.000100886 -0.000282086 0.002460427 -0.005255850 0.001096963 -0.001046386 0.001688191 0.160923609 0.024112799 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1718.64526251035 -1718.64537079873 -0.000108288388 -1718.64548203091 -0.000111232177 -1718.64548679391 -0.000004763004 -1718.64547989217 0.000006901748 -1718.64548809714 -0.000008204976 -1718.64548879816 -0.000000701022 -1718.64548881918 -0.000000021018 -1718.64548882076 -0.000000001582 -1718.64548882102 -0.000000000256 -1718.64548882106 -0.000000000037 -1718.64548882 11 1.711207289473e+03 -1.012963182822e+04 3.649570690767e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 394598 IEndB= 394598 NGot= 402653184 MDV= 402399483 LenX= 402399483 LenY= 402275138 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. (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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V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.281871 -18.800282 -18.796363 -18.784717 -18.757653 -18.755509 -18.741981 -14.029956 -10.010510 -9.974230 -9.971425 -9.956230 -9.955004 -9.953445 -9.944288 -9.939016 -9.938458 -9.932589 -9.930830 -9.925672 -9.925606 -9.924664 -9.914639 -9.912340 -9.910281 -9.907486 -9.898512 -9.893058 -9.881222 -7.873202 -5.893155 -5.891403 -5.890153 -0.987298 -0.984529 -0.966997 -0.959653 -0.910397 -0.867223 -0.842746 -0.804939 -0.773830 -0.730728 -0.717464 -0.698492 -0.696885 -0.688614 -0.680125 -0.661208 -0.648897 -0.639056 -0.621993 -0.600470 -0.574376 -0.572103 -0.555167 -0.548866 -0.537449 -0.518065 -0.494145 -0.481104 -0.475418 -0.460697 -0.451541 -0.449054 -0.439373 -0.435153 -0.423514 -0.422342 -0.419494 -0.412815 -0.412005 -0.409805 -0.404818 -0.399204 -0.396908 -0.392645 -0.389217 -0.384848 -0.382001 -0.376350 -0.372947 -0.367727 -0.358889 -0.355641 -0.350815 -0.343977 -0.337634 -0.337016 -0.333673 -0.329513 -0.320270 -0.315335 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1.768703 1.571058 1.467210 1.568625 1.547672 1.787439 1.690869 1.558233 1.566524 1.887002 1.610318 1.771560 1.771825 1.657684 1.481024 1.680114 1.565488 1.731925 1.914066 1.850054 2.134947 1.972894 1.635675 1.904329 2.071030 2.297691 2.076664 1.999071 1.992822 2.311579 1.778831 2.359732 1.941432 2.181418 2.079263 2.227825 2.325868 1.928340 1.820258 1.735185 1.845796 1.740229 2.059214 1.871947 1.874012 2.145386 2.124113 2.055507 2.231022 2.882044 1.943011 2.195971 1.897129 2.078950 2.951157 2.181534 2.846783 3.158732 2.631235 2.328602 2.263300 2.307348 2.287379 2.060198 2.356093 2.464357 2.328394 2.488359 2.542194 2.571461 2.572252 2.412731 2.308694 2.690175 2.643425 2.553597 2.593330 2.540041 2.729174 2.711695 2.638243 2.854172 2.893706 2.756199 2.668712 2.761000 2.810487 3.050595 2.771381 2.691867 2.830443 2.737443 2.816908 2.914408 2.901936 2.904550 3.066231 2.810099 2.955874 2.901503 2.830915 2.898783 2.777361 2.958696 2.781736 2.675518 2.715087 2.642160 2.692220 2.706949 2.836521 2.875368 2.913623 2.579523 2.664162 2.707137 2.691271 2.836236 2.892105 2.793523 2.806760 2.856760 2.861232 2.886211 2.882777 2.812381 2.751087 2.646647 2.826201 2.846469 2.891671 2.955988 3.124978 3.470781 3.788694 3.117659 3.084524 4.081019 3.555158 4.723367 5.059649 5.337841 5.347456 5.430736 13.866424 13.871456 13.820482 29.767819 57.409282 57.406542 57.405374 57.406673 57.390749 57.391855 57.409635 57.407818 57.409335 57.409491 57.407030 57.402339 57.380202 57.384025 57.397097 57.393884 57.383857 57.391893 57.398652 57.383725 57.385008 80.067144 105.853757 105.851491 105.848616 105.842226 105.840359 105.840789 495.446740 1.711207289473D+03 PT38074.300S Sat Mar 3 11:51:19 2018 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74090 1.22757 0.97509 1.00588 1.15010 0.39007 1.80056 1.79953 1.79904 0.20783 0.20835 0.20816 0.75709 0.74333 0.73675 0.41276 0.42232 0.35301 1.13249 0.85911 0.94989 1.02587 1.22553 1.16604 1.02987 0.45436 0.41409 0.30274 1.13252 0.85905 0.95610 1.02455 1.07569 1.14990 1.18886 0.34228 0.40165 0.41761 1.13230 0.85934 0.94720 0.89117 1.19308 1.26518 0.98758 0.37948 0.43113 0.14361 1.13234 0.85932 0.94761 0.88523 1.04209 1.20961 1.19210 0.20674 0.41604 0.36381 1.13231 0.85934 0.94734 0.89178 1.12013 1.19228 1.13148 0.31107 0.36001 0.27978 1.13243 0.85925 0.97079 0.83604 1.25662 1.06349 1.09875 0.41191 0.36932 0.22790 1.15929 0.83083 0.80063 0.87971 0.96498 1.01862 1.06935 0.23042 0.28180 0.30918 1.17436 0.81413 0.73022 0.66043 0.84608 0.89709 0.87183 0.16597 0.15103 0.12838 1.17426 0.81423 0.72271 0.62371 0.89901 0.88121 0.89047 0.12368 0.14306 0.10788 1.17432 0.81395 0.75452 0.34622 0.82794 0.82186 0.93896 -0.05839 0.03771 -0.15570 1.17418 0.81385 0.74602 0.52502 0.87318 0.88881 0.92628 -0.04288 0.12953 0.04902 1.17419 0.81412 0.71936 0.68285 0.86704 0.92354 0.91328 0.10225 0.20055 0.14765 1.17425 0.81399 0.74362 0.54049 0.87598 0.85364 0.93497 0.14741 0.24792 0.20614 1.17431 0.81396 0.74544 0.55845 0.89608 0.81691 0.93195 0.12410 0.15404 0.16223 1.17438 0.81398 0.75619 0.53282 0.90670 0.84389 0.86601 0.11959 0.06007 0.15994 1.17438 0.81396 0.75744 0.52882 0.87708 0.87589 0.86482 -0.01344 0.14791 0.16737 1.17436 0.81389 0.77249 0.29938 0.85965 0.87148 0.83791 0.06558 0.14443 -0.06409 1.17427 0.81407 0.74377 0.52680 0.89042 0.84873 0.92199 0.07640 0.22039 0.12885 1.17459 0.81397 0.80905 0.21147 0.86687 0.76127 0.83958 0.04178 0.14352 0.06826 1.17436 0.81392 0.77246 0.30553 0.79937 0.82065 0.94775 0.04944 0.12243 0.01445 1.17443 0.81400 0.76533 0.36478 0.87810 0.84688 0.85434 -0.06055 -0.04420 -0.08217 1.17436 0.81403 0.75309 0.53929 0.88223 0.87530 0.87259 0.10609 0.22170 0.17943 1.17434 0.81402 0.75123 0.54667 0.89828 0.85953 0.87724 0.16953 0.08999 0.17878 1.17415 0.81430 0.72406 0.72790 0.89867 0.91715 0.93781 0.16795 0.20928 0.24682 1.17441 0.81421 0.75207 0.58946 0.73463 0.88806 0.96755 0.04965 0.11648 0.17667 1.17432 0.81427 0.75175 0.68217 0.97965 0.94650 0.72668 0.21057 0.17395 0.07896 1.17432 0.81427 0.75166 0.68045 0.95717 0.91051 0.78597 0.20794 0.16177 0.09622 1.17420 0.81439 0.72827 0.66716 0.90330 0.89957 0.93157 0.17590 0.17362 0.21998 0.50015 0.20085 0.51134 0.26335 0.51168 0.25215 0.50986 0.27618 0.49316 0.20361 0.50510 0.24794 0.51554 0.21394 0.50845 0.18538 0.50939 0.21536 0.50945 0.22006 0.51836 0.23174 0.51800 0.23293 0.51779 0.23587 0.50875 0.25316 0.51286 0.25619 0.50843 0.25233 0.51563 0.26594 0.51140 0.26157 0.51697 0.25975 0.51706 0.25974 0.51375 0.23902 0.51388 0.23961 0.51677 0.25973 0.51753 0.26295 0.51180 0.27048 0.51139 0.26330 0.50896 0.23389 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 S O O O O O O N 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 1.061670 -0.560001 -0.548215 -0.230088 -0.254889 -0.225518 -0.226490 -0.544793 -0.439506 -0.380229 0.498593 -0.083009 -0.544834 -0.538414 -0.377470 -0.233571 -0.194232 0.224930 -0.345688 0.269650 0.179632 0.489066 -0.418106 -0.359617 -0.818107 -0.263182 -0.538827 -0.540290 -0.687972 0.298998 0.225307 0.236170 0.213968 0.303226 0.246957 0.270518 0.306172 0.275257 0.270483 0.249904 0.249073 0.246340 0.238093 0.230949 0.239233 0.218428 0.227028 0.223277 0.223207 0.247229 0.246512 0.223493 0.219518 0.217711 0.225310 0.257147 0.00000 -18.75551 -18.74198 -14.02996 -10.01051 -9.97423 -9.97142 -9.95623 -9.95500 -9.95344 -9.94429 -9.93902 -9.93846 -9.93259 -9.93083 -9.92567 -9.92561 -9.92466 -9.91464 -9.91234 -9.91028 -9.90749 -9.89851 -9.89306 -9.88122 -7.87320 -5.89316 -5.89140 -5.89015 -0.98730 -0.98453 -0.96700 -0.95965 -0.91040 -0.86722 -0.84275 -0.80494 -0.77383 -0.73073 -0.71746 -0.69849 -0.69688 -0.68861 -0.68013 -0.66121 -0.64890 -0.63906 -0.62199 -0.60047 -0.57438 -0.57210 -0.55517 -0.54887 -0.53745 -0.51807 -0.49415 -0.48110 -0.47542 -0.46070 -0.45154 -0.44905 -0.43937 -0.43515 -0.42351 -0.42234 -0.41949 -0.41282 -0.41200 -0.40980 -0.40482 -0.39920 -0.39691 -0.39265 -0.38922 -0.38485 -0.38200 -0.37635 -0.37295 -0.36773 -0.35889 -0.35564 -0.35081 -0.34398 -0.33763 -0.33702 -0.33367 -0.32951 -0.32027 -0.31533 -0.30537 -0.30378 -0.29395 -0.29331 -0.28942 -0.28379 -0.27921 -0.27420 -0.25283 -0.24779 -0.24522 -0.23878 -0.23661 -0.23330 -0.22924 -0.21693 -0.21050 -0.19683 -0.18591 -0.09477 -0.07098 -0.05856 -0.03762 -0.02944 -0.02668 -0.00937 0.00515 0.02151 0.02555 0.05572 0.07091 0.07819 0.08194 0.08384 0.08469 0.08976 0.09629 0.10025 0.10865 0.11537 0.11797 0.11964 0.12481 0.12954 0.13023 0.13539 0.13934 0.14419 0.14601 0.14927 0.15173 0.15720 0.16206 0.16346 0.16530 0.16572 0.16813 0.17124 0.17345 0.17639 0.17949 0.18703 0.18770 0.19106 0.20353 0.20723 0.20855 0.21017 0.21595 0.21690 0.22139 0.22700 0.22942 0.23957 0.24100 0.24579 0.25168 0.25483 0.26488 0.27045 0.27327 0.27458 0.27896 0.28153 0.28663 0.29064 0.29525 0.29824 0.30039 0.30506 0.30759 0.31330 0.32046 0.32167 0.32691 0.33048 0.33557 0.33729 0.34372 0.35105 0.35435 0.35922 0.36328 0.36831 0.37147 0.37807 0.38377 0.38811 0.39120 0.39289 0.39695 0.40463 0.40944 0.41190 0.41330 0.42204 0.42268 0.42809 0.43493 0.44474 0.44755 0.45967 0.47086 0.47408 0.47964 0.48957 0.49108 0.49763 0.51053 0.51395 0.52028 0.53167 0.55045 0.55552 0.55757 0.56828 0.58636 0.59527 0.60511 0.60631 0.61592 0.62727 0.63597 0.63667 0.64945 0.65232 0.67374 0.68262 0.69294 0.69748 0.72239 0.73309 0.73859 0.74527 0.74987 0.75703 0.76657 0.78039 0.78920 0.80416 0.81286 0.82706 0.83418 0.83881 0.84390 0.84802 0.85331 0.86522 0.87648 0.87795 0.89107 0.89948 0.90846 0.91891 0.92449 0.94004 0.95234 0.96204 0.97256 0.97703 0.99781 1.00216 1.01322 1.02042 1.03048 1.03712 1.03915 1.04579 1.05126 1.05526 1.06531 1.06863 1.07543 1.07786 1.08647 1.09081 1.09788 1.10210 1.11196 1.12956 1.14063 1.15949 1.16116 1.17280 1.18289 1.19634 1.22097 1.22831 1.25071 1.26206 1.28846 1.30913 1.32909 1.36932 1.36998 1.41586 1.43259 1.44342 1.46678 1.49671 1.53297 1.63098 1.71156 1.75597 1.78478 1.79773 5.11896 5.17644 5.20895 7.44435 22.26898 22.28940 22.40784 22.50275 22.50627 22.51365 22.51551 22.54000 22.55803 22.56746 22.59289 22.59879 22.62720 22.63880 22.64666 22.66800 22.68275 22.68805 22.72163 22.76426 22.79413 31.54886 41.44842 41.46447 41.53422 41.55132 41.56059 41.56995 191.69076 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 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51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 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0.75090 0.60469 0.75122 0.83417 0.98922 0.03691 0.11548 0.18762 1.17435 0.81430 0.74853 0.68975 0.97724 0.83800 0.82022 0.22807 0.12679 0.12076 1.17435 0.81430 0.74870 0.68948 0.98125 0.82985 0.82445 0.23095 0.12613 0.11900 1.17423 0.81441 0.72813 0.67237 0.87278 0.90787 0.93570 0.13441 0.19254 0.23530 0.50496 0.19873 0.50995 0.25032 0.51439 0.25754 0.50874 0.26500 0.50182 0.21956 0.50674 0.25176 0.51147 0.21453 0.51292 0.22113 0.50803 0.21106 0.50620 0.20528 0.51504 0.23819 0.51446 0.24344 0.51451 0.24306 0.50556 0.25041 0.50905 0.26303 0.50991 0.26071 0.51606 0.25921 0.50997 0.25273 0.51155 0.26614 0.51136 0.26481 0.51287 0.23985 0.51265 0.23785 0.51142 0.26530 0.51145 0.26577 0.50749 0.27894 0.50903 0.26705 0.50873 0.24416 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 S O O O O O O N 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 0.888520 -0.528533 -0.530059 -0.240351 -0.257873 -0.231206 -0.261629 -0.408300 -0.463978 -0.376303 0.371877 -0.020325 -0.528226 -0.473096 -0.305054 -0.255037 -0.239646 0.236387 -0.350169 0.276658 0.200607 0.447302 -0.360390 -0.375856 -0.800397 -0.258831 -0.538011 -0.538465 -0.667735 0.296309 0.239735 0.228066 0.226264 0.278618 0.241495 0.274004 0.265951 0.280905 0.288527 0.246773 0.242094 0.242431 0.244030 0.227926 0.229374 0.224731 0.237296 0.222308 0.223827 0.247289 0.249498 0.223280 0.222780 0.213577 0.223926 0.247107 0.00000 2.16835257e+00 -3.41598392e-02 5.18888621e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.5114 -0.0868 0.1319 5.5137 -171.4971 -153.1294 -174.6412 -12.5296 2.9140 -11.2706 -5.0745 13.2931 -8.2187 -12.5296 2.9140 -11.2706 -30.8325 38.9507 8.5718 85.9973 -38.2895 -74.3736 71.3277 14.4218 -39.4305 -34.3773 -11372.1816 -5251.9087 -1525.3939 136.3884 -2.8426 68.0246 -374.9750 -275.7107 -157.6766 -2678.7940 -2184.0666 -1184.9798 -153.8793 -276.1690 63.3006 0 -1718.6454888 8.944E-9 4.838E-6 -3.7727618,9.883127,-6.1103653,-9.3154422,2.1665145,-8.3794478 C01 [X(C21H27N1O6S1)] 2.1683526 -0.0341598 0.0518889 @ -0.000012766 0.000011867 -0.000022693 -0.000000582 -0.000007763 0.000014595 0.000001360 -0.000004159 0.000006660 -0.000002092 0.000004890 -0.000004542 0.000003098 -0.000001561 0.000003146 -0.000001692 0.000001696 -0.000001268 0.000002802 -0.000000397 0.000004352 0.000005717 -0.000004191 0.000000623 -0.000002652 0.000002326 0.000003405 -0.000000502 -0.000003948 0.000001398 -0.000002785 0.000010105 -0.000002079 0.000010569 -0.000012057 0.000001874 0.000001274 -0.000003663 0.000002889 0.000005659 0.000001239 0.000001474 -0.000003510 -0.000005176 0.000000698 0.000000505 0.000004591 -0.000000138 0.000003430 0.000012312 0.000003672 0.000001247 -0.000005047 0.000002224 0.000001426 0.000003006 0.000000816 -0.000000891 -0.000006829 0.000005655 -0.000003879 0.000003564 -0.000004832 -0.000005137 -0.000008853 -0.000001298 0.000008622 0.000002611 -0.000008414 0.000004467 0.000005446 -0.000006848 -0.000010871 -0.000003025 -0.000007138 -0.000002421 -0.000005406 0.000005602 -0.000002062 0.000001411 -0.000005138 -0.000001930 0.000006163 -0.000003328 -0.000000561 -0.000004898 0.000003974 0.000001891 -0.000002068 0.000000100 0.000001660 -0.000000524 0.000001836 -0.000000737 -0.000000438 0.000001584 -0.000000585 -0.000003839 0.000002746 -0.000003529 -0.000000831 0.000002383 -0.000003439 0.000000421 0.000005232 0.000001522 -0.000000008 0.000000405 -0.000001824 0.000000537 0.000000731 0.000002097 -0.000000891 -0.000002077 0.000000077 -0.000000329 -0.000002844 -0.000004664 0.000001053 0.000000172 0.000003203 -0.000002727 -0.000004361 -0.000003922 0.000001407 -0.000004646 0.000009537 0.000005248 -0.000003723 0.000009037 0.000004184 -0.000000965 0.000005514 0.000008274 -0.000001520 -0.000000080 -0.000002531 0.000004723 0.000000210 -0.000003831 0.000004003 0.000000881 0.000001757 -0.000003194 0.000002298 0.000001536 -0.000002930 0.000001863 0.000003379 -0.000005174 -0.000004502 0.000004277 -0.000003598 -0.000003941 0.000002849 -0.000001849 -0.000003903 0.000003587 -0.000002004 -0.000001774 -0.000005051 0.000007464 -0.000002385 -0.000004761 0.000006258 -0.000000348 -0.000004935 0.000005904 394.2927999999997 AuxInfo=1/0/N:29,25,28,27,26,10,13,23,24,15,16,17,19,9,14,22,11,12,21,18,20,8,7,2,3,6,4,5,1/E:(8,9)(11,12)(24,25)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1,24.1,25.1/rA:56SO1O1OOOO1NCCC3C3CC3C3C3C3C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s1;s8;s9;s8;s1;s10;s11;s11;s12;s12;s4s14;s15;s5s7s13;s6s18s19;;s16s22;s17s22;s22;s5;s4;s6;s26;s9;s9;s10;s10;s13;s13;s14;s15;s16;s17;s19;s23;s24;s25;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000266880 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C21H27NO6S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 394.2927999999997 0 1 AuxInfo=1/0/N:29,25,28,27,26,10,13,23,24,15,16,17,19,9,14,22,11,12,21,18,20,8,7,2,3,6,4,5,1/E:(8,9)(11,12)(24,25)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1,24.1,25.1/rA:56SO1O1OOOO1NCCC3C3CC3C3C3C3C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s1;s8;s9;s8;s1;s10;s11;s11;s12;s12;s4s14;s15;s5s7s13;s6s18s19;;s16s22;s17s22;s22;s5;s4;s6;s26;s9;s9;s10;s10;s13;s13;s14;s15;s16;s17;s19;s23;s24;s25;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16909.inp" -scrdir="/scratch/" chk=000266880-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 000266880 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 32 16 16 16 16 16 16 14 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 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 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| 0.000187 0.000046 0.103697 0.023072 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.112177e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3050.2083031565 352 816 352 112 112 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 56 56 56 1.00e+00 60 F C21H27NO6S 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 0 394.2927999999997 AuxInfo=1/0/N:29,25,28,27,26,10,13,23,24,15,16,17,19,9,14,22,11,12,21,18,20,8,7,2,3,6,4,5,1/E:(8,9)(11,12)(24,25)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1,24.1,25.1/rA:56SO1O1OOOO1NCCC3C3CC3C3C3C3C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s1;s8;s9;s8;s1;s10;s11;s11;s12;s12;s4s14;s15;s5s7s13;s6s18s19;;s16s22;s17s22;s22;s5;s4;s6;s26;s9;s9;s10;s10;s13;s13;s14;s15;s16;s17;s19;s23;s24;s25;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1896270 0.0967731 0.0735337 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= 27028 NPrTT= 136149 LenC2= 21681 LenP2D= 63856. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 352 RedAO= T EigKep= 4.04D-04 NBF= 352 NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352 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= 324 324 325 325 325 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1717.79731216595 -1716.96110477726 0.836207388691 -1716.01944992366 0.941654853597 -1718.11486327463 -2.095413350970 -1718.31994317418 -0.205079899543 -1718.58550100924 -0.265557835065 -1718.62856559761 -0.043064588363 -1718.63634947955 -0.007783881947 -1718.64390591853 -0.007556438977 -1718.64515881189 -0.001252893363 -1718.64528333551 -0.000124523613 -1718.64530002090 -0.000016685396 -1718.64550445362 -0.000204432716 -1718.64548844758 0.000016006043 -1718.64551051171 -0.000022064138 -1718.64551230691 -0.000001795193 -1718.64551419524 -0.000001888333 -1718.64551444212 -0.000000246882 -1718.64551447173 -0.000000029604 -1718.64551447252 -0.000000000791 -1718.64551447264 -0.000000000124 -1718.64551447263 0.000000000008 -1718.64551447 22 1.711207201329e+03 -1.012963200443e+04 3.649570985474e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 395182 IEndB= 395182 NGot= 402653184 MDV= 402398899 LenX= 402398899 LenY= 402274554 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= 56. Will process 57 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 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= 402652268 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= 680000000 NMat= 171 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= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 2.69D-14 1.00D-09 XBig12= 6.97D+02 1.07D+01. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 2.69D-14 1.00D-09 XBig12= 3.81D+02 3.26D+00. 168 vectors produced by pass 2 Test12= 2.69D-14 1.00D-09 XBig12= 2.06D+00 1.19D-01. 168 vectors produced by pass 3 Test12= 2.69D-14 1.00D-09 XBig12= 1.54D-03 2.68D-03. 111 vectors produced by pass 4 Test12= 2.69D-14 1.00D-09 XBig12= 1.77D-07 2.60D-05. 9 vectors produced by pass 5 Test12= 2.69D-14 1.00D-09 XBig12= 1.72D-11 5.16D-07. 3 vectors produced by pass 6 Test12= 2.69D-14 1.00D-09 XBig12= 4.87D-15 8.23D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 795 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 294.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 353.180 6.857 294.676 5.320 25.548 234.623 629.807 59.807 507.200 20.962 93.559 554.124 (Enter /mnt/data/applications/G09/g09/l716.exe) PT14959.800S Sat Mar 3 12:54:52 2018 -88.28188 -18.80028 -18.79636 -18.78472 -18.75766 -18.75551 -18.74198 -14.02995 -10.01051 -9.97423 -9.97142 -9.95623 -9.95500 -9.95345 -9.94427 -9.93901 -9.93846 -9.93258 -9.93082 -9.92567 -9.92560 -9.92465 -9.91463 -9.91233 -9.91027 -9.90748 -9.89852 -9.89306 -9.88122 -7.87321 -5.89316 -5.89141 -5.89016 -0.98730 -0.98453 -0.96699 -0.95965 -0.91040 -0.86722 -0.84274 -0.80494 -0.77383 -0.73073 -0.71746 -0.69849 -0.69688 -0.68861 -0.68012 -0.66121 -0.64889 -0.63905 -0.62199 -0.60047 -0.57438 -0.57210 -0.55517 -0.54886 -0.53745 -0.51806 -0.49415 -0.48110 -0.47542 -0.46070 -0.45154 -0.44906 -0.43937 -0.43515 -0.42351 -0.42234 -0.41949 -0.41281 -0.41200 -0.40980 -0.40482 -0.39920 -0.39690 -0.39264 -0.38921 -0.38485 -0.38200 -0.37635 -0.37295 -0.36772 -0.35889 -0.35564 -0.35081 -0.34398 -0.33763 -0.33701 -0.33367 -0.32951 -0.32027 -0.31534 -0.30537 -0.30378 -0.29395 -0.29331 -0.28942 -0.28379 -0.27921 -0.27420 -0.25283 -0.24779 -0.24521 -0.23878 -0.23661 -0.23330 -0.22924 -0.21693 -0.21050 -0.19683 -0.18591 -0.09476 -0.07097 -0.05855 -0.03761 -0.02943 -0.02669 -0.00937 0.00514 0.02151 0.02554 0.05572 0.07092 0.07819 0.08195 0.08385 0.08469 0.08976 0.09630 0.10025 0.10865 0.11538 0.11797 0.11965 0.12481 0.12955 0.13024 0.13539 0.13935 0.14419 0.14601 0.14927 0.15174 0.15720 0.16206 0.16346 0.16531 0.16572 0.16813 0.17124 0.17345 0.17639 0.17949 0.18704 0.18770 0.19106 0.20353 0.20724 0.20856 0.21017 0.21596 0.21692 0.22139 0.22701 0.22943 0.23957 0.24100 0.24580 0.25170 0.25485 0.26489 0.27048 0.27328 0.27459 0.27897 0.28154 0.28663 0.29064 0.29526 0.29825 0.30039 0.30508 0.30758 0.31332 0.32047 0.32167 0.32692 0.33052 0.33557 0.33731 0.34372 0.35107 0.35437 0.35922 0.36329 0.36834 0.37150 0.37806 0.38379 0.38812 0.39122 0.39290 0.39698 0.40464 0.40949 0.41191 0.41333 0.42207 0.42270 0.42810 0.43493 0.44475 0.44757 0.45968 0.47088 0.47410 0.47964 0.48959 0.49108 0.49764 0.51053 0.51396 0.52027 0.53167 0.55046 0.55553 0.55759 0.56829 0.58637 0.59527 0.60512 0.60632 0.61593 0.62728 0.63598 0.63666 0.64945 0.65233 0.67375 0.68262 0.69293 0.69750 0.72240 0.73310 0.73859 0.74529 0.74988 0.75703 0.76657 0.78040 0.78921 0.80415 0.81287 0.82707 0.83418 0.83882 0.84390 0.84803 0.85333 0.86521 0.87649 0.87795 0.89107 0.89949 0.90846 0.91892 0.92448 0.94004 0.95235 0.96205 0.97258 0.97703 0.99782 1.00219 1.01323 1.02042 1.03048 1.03715 1.03917 1.04579 1.05128 1.05526 1.06532 1.06864 1.07543 1.07787 1.08646 1.09081 1.09788 1.10211 1.11196 1.12957 1.14065 1.15950 1.16120 1.17283 1.18290 1.19635 1.22098 1.22832 1.25072 1.26207 1.28846 1.30913 1.32909 1.36932 1.37000 1.41586 1.43260 1.44343 1.46678 1.49669 1.53297 1.63096 1.71158 1.75597 1.78479 1.79774 5.11895 5.17641 5.20893 7.44432 22.26899 22.28941 22.40784 22.50275 22.50627 22.51365 22.51552 22.54001 22.55804 22.56747 22.59289 22.59879 22.62720 22.63881 22.64666 22.66801 22.68275 22.68805 22.72164 22.76427 22.79414 31.54886 41.44841 41.46446 41.53422 41.55132 41.56060 41.56995 191.69075 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 S O O O O O O N 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 0.888096 -0.528435 -0.530017 -0.240368 -0.257908 -0.231216 -0.261642 -0.408310 -0.464081 -0.376226 0.372145 -0.020213 -0.528206 -0.473038 -0.305089 -0.255046 -0.239510 0.236365 -0.350294 0.276668 0.200594 0.447351 -0.360406 -0.375889 -0.800401 -0.258832 -0.538029 -0.538473 -0.667790 0.296348 0.239741 0.228034 0.226261 0.278644 0.241502 0.273953 0.265968 0.280890 0.288494 0.246834 0.242092 0.242448 0.244025 0.227925 0.229371 0.224743 0.237283 0.222311 0.223831 0.247290 0.249492 0.223285 0.222795 0.213582 0.223935 0.247122 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 S O O O O O O N C C C C C C C C C C C C C C C C C C C C C 0.888096 -0.528435 -0.530017 -0.240368 -0.257908 -0.231216 -0.261642 -0.408310 0.072008 0.078069 0.372145 -0.020213 -0.008061 -0.199084 -0.039121 0.025843 0.048984 0.236365 -0.103460 0.276668 0.200594 0.447351 -0.118314 -0.133441 -0.099080 0.203194 0.155403 0.157099 0.016850 0.00000 -2.16727708e+00 7.35414787e-03 -8.97697972e-02 3.53179931e+02 6.85675884e+00 2.94676333e+02 5.31969780e+00 2.55479663e+01 2.34622577e+02 -4.9605 -0.0015 -0.0010 -0.0009 5.7033 6.8046 13.4809 17.8327 20.0615 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.8403 17.4038 20.0280 26.0470 33.8151 39.5101 44.2564 47.6527 50.0053 63.9014 84.7253 89.7522 94.1259 104.0364 113.9882 131.6319 141.8769 159.5886 168.0890 183.8562 190.3086 202.1233 209.6683 225.9749 232.9801 240.3100 258.4936 262.6542 278.2776 293.6803 305.0421 310.8695 333.6343 355.4091 363.1981 380.3803 386.4490 391.7744 407.4970 422.5614 426.8478 454.3923 470.7999 473.3371 506.7526 515.5686 553.0324 563.9564 588.7270 595.1373 623.2814 629.9388 650.9481 689.0179 707.4147 732.4587 743.9210 763.4821 776.1285 793.6132 803.4279 809.4571 817.9345 828.0071 831.7629 851.3135 872.3881 888.4832 893.9350 913.7006 930.5508 960.8360 965.1913 981.1563 981.6929 989.7738 996.1053 997.2268 1014.2779 1037.2164 1048.8127 1048.9562 1058.1586 1095.1527 1098.4092 1112.1722 1113.4863 1118.8950 1131.7645 1142.9292 1146.6187 1158.6393 1158.8627 1176.6086 1184.7812 1189.0576 1211.9525 1218.1561 1229.9416 1262.7970 1271.1596 1277.9924 1288.8686 1297.9018 1338.6238 1352.3499 1356.3738 1367.2045 1370.6502 1382.3503 1388.2348 1392.6876 1399.1690 1412.4322 1435.7375 1441.3008 1448.6082 1455.5305 1458.3152 1460.4180 1463.4324 1467.4310 1468.7930 1470.3499 1471.6000 1472.1904 1474.4185 1475.8477 1485.0357 1497.8372 1574.2092 1592.7147 1596.6416 1597.1124 1635.9449 2958.7138 2961.9981 2980.0351 2983.9083 2984.7715 2989.8359 3001.8676 3033.2723 3036.9851 3046.6607 3050.5401 3051.2004 3061.9643 3062.7688 3084.5145 3091.2220 3092.6030 3119.6315 3127.6738 3129.7645 3133.3140 3135.8734 3157.8093 3162.7235 3165.6487 3176.2110 3186.0340 4.5024 4.5981 4.8245 4.5309 3.5565 3.3084 5.4302 1.8384 1.6028 6.7731 4.8099 3.5075 4.2414 4.9186 3.8110 5.4149 4.9423 4.6048 3.5410 2.9914 3.4794 1.6344 5.0732 2.9786 2.5368 1.7419 2.9141 1.5128 2.1804 4.6304 2.7699 3.8007 3.2187 3.5653 3.3272 3.6931 4.5273 5.5330 2.8724 4.2065 5.2841 6.5035 3.1794 3.1244 2.9724 4.0091 3.9348 4.4596 4.3223 5.0770 6.9558 3.8331 4.5156 4.8199 3.2850 5.0577 2.9122 2.0977 5.5568 4.7026 1.8786 1.5848 2.4054 1.4184 2.6511 1.2498 1.8248 3.0000 2.3721 7.1464 1.5316 1.3534 2.6855 7.6451 1.3883 1.5215 3.9164 3.9665 2.7998 2.1771 1.8166 2.0891 2.4940 2.2776 3.2837 1.2605 1.2612 1.2827 1.9814 2.6650 1.5971 1.4166 1.6641 1.6654 1.1398 1.2223 2.0406 2.9928 1.5139 3.0100 1.7583 1.1223 1.1807 1.2607 1.3178 1.2452 1.4058 2.0742 2.5843 6.5230 1.2412 2.8551 1.2345 3.3876 1.1919 1.2730 1.1193 1.1015 1.0932 1.0739 1.0457 1.0502 1.0499 1.1172 1.0785 1.0655 1.0892 2.2907 1.0521 2.4822 7.9970 6.4169 6.8479 6.1896 8.1751 1.0330 1.0329 1.0387 1.0627 1.0617 1.0360 1.0634 1.0597 1.0980 1.1039 1.1000 1.1040 1.0951 1.0993 1.0971 1.0999 1.1026 1.1067 1.0994 1.0995 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5.3278 5.3393 5.4345 5.5749 5.5727 5.4563 5.6461 5.7445 5.9669 6.0371 6.0311 6.0556 6.0495 6.0758 6.1501 6.1927 6.2131 6.3459 6.3366 6.3453 6.3010 6.3130 6.3935 6.4543 6.4736 6.4833 6.5499 0.4222 0.5234 0.3688 1.0810 0.0178 0.2495 0.7308 1.1280 0.2346 1.4764 0.2158 9.3449 2.3198 6.2913 1.7237 1.4952 2.0748 3.1597 5.6907 3.4000 1.1227 1.4079 5.9279 10.1278 3.9628 4.4783 5.1538 0.8799 5.7393 5.8674 6.2718 4.6744 26.2780 1.2419 4.1394 1.2010 6.5979 11.6431 0.2646 1.2653 45.4232 28.3499 3.4859 18.4506 46.2924 23.6607 22.2472 5.5528 5.2112 54.4562 0.3922 13.6945 6.1009 3.2668 0.7977 21.5826 0.6227 20.0432 22.6085 99.0742 14.3152 19.9375 1.2741 33.8704 2.4315 2.0296 14.5965 40.8882 14.2537 50.5022 6.6265 1.2691 14.0344 40.9241 0.7748 0.7890 6.9577 32.4350 60.2176 51.9947 18.4153 6.9581 24.4916 56.1880 56.9915 0.0732 0.2580 7.8931 134.1635 206.4158 47.8988 2.5586 50.8370 73.6752 14.7378 1.5178 76.8387 6.2755 27.3435 217.4830 18.3936 7.2093 12.0629 2.6954 23.3322 8.6902 0.7400 20.7986 34.5592 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