Gaussian 09 GINC-KIMIK2070 CBGUSER 000285059 EM64L-G09RevD.01 27-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 332.26959999999974 0 1 AuxInfo=1/0/N:27,24,19,26,25,21,23,17,16,14,15,13,12,18,10,20,11,8,6,5,7,4,9,22,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,27.1/rA:51O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCC3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s2s7;s4s9;s8;s5;s11s12;s6;s7;s8;s11;s3;s18;s3;s14;s1s2s20;s15s21;s19;s16;s17s25;s24;s10;s12;s13;s14;s15;s2;s16;s18;s18;s19;s19;s17;s20;s20;s21;s23;s3;s24;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7607.inp" -scrdir="/scratch/" chk=000285059.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 000285059 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 18 19 19 19 20 20 20 21 21 23 24 24 24 25 25 26 27 27 27 22 9 22 33 18 20 44 5 8 10 6 12 7 14 9 15 11 16 10 28 13 17 13 29 30 21 31 23 32 25 34 26 39 19 35 36 24 37 38 22 40 41 23 42 43 27 45 46 26 47 48 49 50 51 1.2173 1.4293 1.4016 1.0339 1.4975 1.4899 1.0285 1.4028 1.4529 1.433 1.4506 1.4397 1.4165 1.4273 1.4584 1.4245 1.4155 1.4256 1.3707 1.1003 1.44 1.4253 1.3616 1.0923 1.0888 1.3763 1.0922 1.377 1.0926 1.3771 1.0945 1.3771 1.0885 1.5365 1.1133 1.1116 1.5345 1.1071 1.109 1.5337 1.1156 1.1147 1.4173 1.0891 1.0883 1.5265 1.1082 1.1079 1.4189 1.0886 1.0887 1.0962 1.0963 1.0962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 22 18 18 20 5 5 8 4 4 6 5 5 7 6 6 9 4 4 11 2 2 7 4 4 9 8 8 13 5 5 13 11 11 12 6 6 21 7 7 23 8 8 25 11 11 26 3 3 3 19 19 35 18 18 18 24 24 37 3 3 3 22 22 40 14 14 23 1 1 2 15 15 21 19 19 19 27 27 45 16 16 26 17 17 25 24 24 24 49 49 50 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 22 33 33 20 44 44 8 10 10 6 12 12 7 14 14 9 15 15 11 16 16 7 10 10 9 28 28 13 17 17 13 29 29 12 30 30 21 31 31 23 32 32 25 34 34 26 39 39 19 35 36 35 36 36 24 37 38 37 38 38 22 40 41 40 41 41 23 42 42 2 20 20 21 43 43 27 45 46 45 46 46 26 47 47 25 48 48 49 50 51 50 51 51 126.2145 116.2581 117.3193 111.8049 109.8567 109.0284 119.9264 119.6831 120.3904 119.6564 119.2425 121.101 120.2819 121.193 118.525 118.4144 119.1709 122.4147 119.3292 122.0352 118.6355 117.3925 122.0374 120.5665 121.3951 117.9821 120.6229 119.4361 119.685 120.8789 121.3905 118.1184 120.4911 120.6749 118.2198 121.1053 121.2629 118.614 120.1231 121.1095 119.3713 119.5191 120.8617 118.7454 120.3929 120.4052 118.8864 120.7084 109.1513 107.7017 113.0143 109.9818 110.1615 106.7571 111.0073 110.4833 109.7651 109.8679 109.989 105.5904 110.5371 110.1785 114.1988 107.8763 107.8002 105.9688 120.0617 120.7429 119.1954 123.9315 120.7943 115.2187 119.8693 120.8239 119.3067 111.5077 109.9436 110.04 109.6296 109.6543 105.9112 120.2681 120.602 119.1299 120.1443 120.7728 119.0829 111.1586 111.6993 111.7494 107.3185 107.3289 107.342 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 33 33 9 9 33 33 20 20 20 44 44 44 18 18 18 44 44 44 8 8 10 10 5 5 10 10 5 5 8 8 4 4 12 12 4 4 6 6 5 5 14 14 5 5 7 7 6 6 15 15 6 6 9 9 4 4 16 16 4 4 11 11 2 2 7 7 8 8 17 17 8 8 13 13 5 5 29 29 6 6 31 31 7 7 32 32 8 8 34 34 11 11 39 39 3 3 3 35 35 35 36 36 36 18 18 18 37 37 37 38 38 38 3 3 40 40 41 41 14 14 42 42 19 19 19 45 45 45 46 46 46 16 16 47 47 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 24 24 24 24 24 24 24 24 24 25 25 25 25 9 9 9 9 22 22 22 22 18 18 18 18 18 18 20 20 20 20 20 20 5 5 5 5 8 8 8 8 10 10 10 10 6 6 6 6 12 12 12 12 7 7 7 7 14 14 14 14 9 9 9 9 15 15 15 15 11 11 11 11 16 16 16 16 10 10 10 10 13 13 13 13 17 17 17 17 13 13 13 13 21 21 21 21 23 23 23 23 25 25 25 25 26 26 26 26 19 19 19 19 19 19 19 19 19 24 24 24 24 24 24 24 24 24 22 22 22 22 22 22 23 23 23 23 27 27 27 27 27 27 27 27 27 26 26 26 26 7 10 7 10 1 20 1 20 19 35 36 19 35 36 22 40 41 22 40 41 6 12 6 12 11 16 11 16 9 28 9 28 7 14 7 14 13 29 13 29 9 15 9 15 21 31 21 31 2 10 2 10 23 32 23 32 13 17 13 17 25 34 25 34 4 28 4 28 12 30 12 30 26 39 26 39 11 30 11 30 23 42 23 42 21 43 21 43 26 47 26 47 25 48 25 48 24 37 38 24 37 38 24 37 38 27 45 46 27 45 46 27 45 46 1 2 1 2 1 2 15 43 15 43 49 50 51 49 50 51 49 50 51 17 48 17 48 175.6553 -5.0254 1.0662 -179.6146 1.8856 179.1863 176.4238 -6.2755 -172.909 67.7133 -49.9575 -51.7215 -171.0991 71.2301 -164.3242 -45.1867 73.9236 74.0097 -166.8528 -47.7425 179.7332 -0.2025 -0.3632 179.7011 0.198 -179.7695 -179.7049 0.3276 0.1266 -179.9159 -179.9703 -0.0127 0.1299 -179.7518 -179.9356 0.1827 0.0764 -179.9106 -179.8584 0.1546 0.3266 -179.5782 -179.7885 0.3066 179.7284 -0.2475 -0.1553 179.8687 178.7629 -0.5669 -1.3355 179.3347 -0.2486 179.6111 179.8505 -0.2898 -0.0655 179.9583 179.9031 -0.0731 -179.9759 0.0748 0.0564 -179.8929 -178.9531 1.0905 0.3449 -179.6115 -0.0612 179.9621 179.9148 -0.0619 0.039 -179.9714 -179.9368 0.0528 0.0574 -179.9665 -179.9559 0.0202 -0.0645 179.9859 179.9112 -0.0385 0.0283 179.9988 -179.8312 0.1392 -0.0043 -179.9879 179.9442 -0.0394 0.0139 179.9986 -179.9755 0.0092 -175.9193 61.9354 -54.1103 -57.9649 179.8898 63.844 59.4424 -62.7029 -178.7486 -179.7046 58.4853 -57.7967 -57.202 -179.0121 64.7059 58.6173 -63.1929 -179.4748 -142.7655 39.8417 96.7123 -80.6805 -17.3142 165.293 0.1296 -179.8412 -179.9199 0.1092 -179.7489 -59.9099 60.365 -57.7573 62.0817 -177.6434 58.1205 177.9596 -61.7655 -0.0315 179.9835 179.9523 -0.0327 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 294 306 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 51 51 51 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= 22155 NPrTT= 113214 LenC2= 17251 LenP2D= 52425. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 7.20D-05 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00130 0.00271 0.00309 0.00411 0.00415 0.00736 0.01208 0.01464 0.01533 0.01569 0.01622 0.01646 0.01683 0.01690 0.01708 0.01731 0.01739 0.01757 0.01895 0.01938 0.01961 0.01967 0.01978 0.01992 0.02017 0.02024 0.02062 0.02072 0.02108 0.02116 0.02153 0.02160 0.02203 0.02239 0.02247 0.02257 0.03423 0.03471 0.03527 0.03720 0.04209 0.04769 0.04826 0.05360 0.05420 0.05512 0.05550 0.06356 0.08325 0.08350 0.09023 0.09850 0.11984 0.12201 0.12228 0.12595 0.13385 0.14506 0.15705 0.15914 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16005 0.16035 0.16074 0.16135 0.21575 0.21892 0.21949 0.21994 0.21999 0.22251 0.22418 0.22587 0.22689 0.22822 0.22904 0.23820 0.24241 0.24493 0.24627 0.24874 0.24997 0.25033 0.25617 0.26155 0.28866 0.28921 0.29120 0.29779 0.31979 0.32123 0.32253 0.32360 0.32521 0.32759 0.32806 0.32829 0.32926 0.33336 0.33508 0.34101 0.34105 0.34179 0.34274 0.34431 0.34554 0.34597 0.34740 0.34918 0.34952 0.34967 0.34981 0.35002 0.35036 0.36326 0.37091 0.37175 0.38218 0.38438 0.38848 0.39476 0.39597 0.39719 0.40334 0.41021 0.41829 0.42144 0.42423 0.42607 0.43263 0.43630 0.44389 0.47737 0.47831 0.48177 0.49153 0.49284 0.51095 0.56411 0.89703 RFO step: Lambda=-2.89016785D-08. 1 2 3 0.00112317 0.00000105 0.00000000 0.00000082 0.00000014 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 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 2.39772 2.67334 2.61218 1.96234 2.81113 2.80435 1.94673 2.70783 2.76671 2.71072 2.76375 2.72418 2.73117 2.70588 2.75278 2.70676 2.72837 2.70525 2.63230 2.05958 2.72038 2.70323 2.61748 2.06585 2.07200 2.64347 2.06578 2.64294 2.07034 2.64691 2.06653 2.64221 2.07240 2.91069 2.09235 2.10867 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-0.00676 -0.00014 3.14026 -3.14094 -0.00054 -0.00302 3.13910 3.13956 -0.00151 -3.13975 0.00084 0.00084 3.14143 -3.12803 0.00997 0.01302 -3.13217 0.00070 -3.13596 -3.14034 0.00618 0.00264 -3.13921 -3.13956 0.00178 3.13957 -0.00309 -0.00139 3.13913 3.12891 -0.00771 -0.00897 3.13760 0.00048 -3.14157 -3.14086 0.00028 -0.00078 3.14115 3.14055 -0.00071 -0.00178 3.14028 3.14099 -0.00014 0.00067 3.14056 -3.13993 -0.00004 0.00082 -3.13969 3.13762 -0.00290 -0.00003 3.14147 -3.14056 0.00094 -0.00066 3.14154 3.14059 -0.00040 3.13912 1.01628 -1.01115 -1.06938 3.09097 1.06354 0.97158 -1.15126 3.10450 3.13285 1.00471 -1.02013 -1.02347 3.13157 1.10674 1.00956 -1.11859 3.13976 -2.91368 0.25181 1.28567 -1.83203 -0.70487 2.46062 -0.00151 3.13900 -3.14140 -0.00089 -3.13963 -1.04363 1.04712 -1.01448 1.08152 -3.11091 1.01506 3.11106 -1.08137 0.00108 -3.14112 -3.14042 0.00056 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000007 0.006096 0.001123 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.889767e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 18 19 19 19 20 20 20 21 21 23 24 24 24 25 25 26 27 27 27 22 9 22 33 18 20 44 5 8 10 6 12 7 14 9 15 11 16 10 28 13 17 13 29 30 21 31 23 32 25 34 26 39 19 35 36 24 37 38 22 40 41 23 42 43 27 45 46 26 47 48 49 50 51 1.2688 1.4147 1.3823 1.0384 1.4876 1.484 1.0302 1.4329 1.4641 1.4345 1.4625 1.4416 1.4453 1.4319 1.4567 1.4324 1.4438 1.4316 1.393 1.0899 1.4396 1.4305 1.3851 1.0932 1.0965 1.3989 1.0932 1.3986 1.0956 1.4007 1.0936 1.3982 1.0967 1.5403 1.1072 1.1159 1.5461 1.1111 1.1084 1.549 1.1064 1.1087 1.4229 1.0953 1.0954 1.5436 1.1089 1.109 1.4262 1.0955 1.0956 1.1051 1.1061 1.1063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 22 18 18 20 5 5 8 4 4 6 5 5 7 6 6 9 4 4 11 2 2 7 4 4 9 8 8 13 5 5 13 11 11 12 6 6 21 7 7 23 8 8 25 11 11 26 3 3 3 19 19 35 18 18 18 24 24 37 3 3 3 22 22 40 14 14 23 1 1 2 15 15 21 19 19 19 27 27 45 16 16 26 17 17 25 24 24 24 49 49 50 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 22 33 33 20 44 44 8 10 10 6 12 12 7 14 14 9 15 15 11 16 16 7 10 10 9 28 28 13 17 17 13 29 29 12 30 30 21 31 31 23 32 32 25 34 34 26 39 39 19 35 36 35 36 36 24 37 38 37 38 38 22 40 41 40 41 41 23 42 42 2 20 20 21 43 43 27 45 46 45 46 46 26 47 47 25 48 48 49 50 51 50 51 51 129.6432 121.0571 109.2835 116.5112 110.7229 111.4363 119.9575 119.5378 120.5043 119.2623 118.8858 121.8518 120.269 121.8525 117.8785 118.4875 119.1786 122.3339 119.231 122.909 117.86 118.1587 121.2832 120.5578 121.8827 120.8849 117.2318 119.1939 119.93 120.8761 121.6225 119.8576 118.5198 121.1088 118.6141 120.2771 121.9437 119.724 118.3323 121.3974 120.7285 117.8736 121.3 120.1426 118.5574 120.8606 118.6995 120.4399 110.9614 107.7164 112.1449 109.652 109.3103 106.9433 112.7778 109.4761 108.8834 109.0721 109.8588 106.5828 112.2955 108.8877 114.4423 106.9608 107.2506 106.6038 119.9278 120.034 120.0381 127.2094 121.2291 111.545 119.674 120.1545 120.1715 112.6657 109.2138 109.3554 109.517 109.5309 106.3601 120.5129 119.6974 119.7897 119.5364 120.455 120.0086 111.3227 111.0162 111.0839 107.7937 107.7769 107.6823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 22 33 33 9 9 33 33 20 20 20 44 44 44 18 18 18 44 44 44 8 8 10 10 5 5 10 10 5 5 8 8 4 4 12 12 4 4 6 6 5 5 14 14 5 5 7 7 6 6 15 15 6 6 9 9 4 4 16 16 4 4 11 11 2 2 7 7 8 8 17 17 8 8 13 13 5 5 29 29 6 6 31 31 7 7 32 32 8 8 34 34 11 11 39 39 3 3 3 35 35 35 36 36 36 18 18 18 37 37 37 38 38 38 3 3 40 40 41 41 14 14 42 42 19 19 19 45 45 45 46 46 46 16 16 47 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 24 24 24 24 24 24 24 24 24 25 25 25 9 9 9 9 22 22 22 22 18 18 18 18 18 18 20 20 20 20 20 20 5 5 5 5 8 8 8 8 10 10 10 10 6 6 6 6 12 12 12 12 7 7 7 7 14 14 14 14 9 9 9 9 15 15 15 15 11 11 11 11 16 16 16 16 10 10 10 10 13 13 13 13 17 17 17 17 13 13 13 13 21 21 21 21 23 23 23 23 25 25 25 25 26 26 26 26 19 19 19 19 19 19 19 19 19 24 24 24 24 24 24 24 24 24 22 22 22 22 22 22 23 23 23 23 27 27 27 27 27 27 27 27 27 26 26 26 7 10 7 10 1 20 1 20 19 35 36 19 35 36 22 40 41 22 40 41 6 12 6 12 11 16 11 16 9 28 9 28 7 14 7 14 13 29 13 29 9 15 9 15 21 31 21 31 2 10 2 10 23 32 23 32 13 17 13 17 25 34 25 34 4 28 4 28 12 30 12 30 26 39 26 39 11 30 11 30 23 42 23 42 21 43 21 43 26 47 26 47 25 48 25 48 24 37 38 24 37 38 24 37 38 27 45 46 27 45 46 27 45 46 1 2 1 2 1 2 15 43 15 43 49 50 51 49 50 51 49 50 51 17 48 17 -179.5431 0.6687 2.084 -177.7042 0.5625 179.086 179.0858 -2.3907 177.5646 57.5347 -59.8723 -53.7253 -173.7552 68.8378 -144.7249 -26.4618 92.6981 86.9103 -154.8267 -35.6667 -179.8678 0.1754 0.3446 -179.6122 -0.2482 179.7925 179.5374 -0.422 0.0443 179.7556 -179.7421 -0.0309 -0.2823 179.6682 179.6731 -0.3764 -0.0027 179.9287 -179.9583 -0.0269 -0.1562 179.8779 179.8914 -0.0745 -179.9065 0.038 0.0451 179.9896 -179.243 0.5468 0.7217 -179.4885 0.0289 -179.7041 -179.9355 0.3315 0.149 -179.8647 -179.8896 0.0967 179.8852 -0.1746 -0.0747 179.8655 179.284 -0.4374 -0.4992 179.7795 0.0221 -180.0025 -179.964 0.0114 -0.0428 179.9762 179.9433 -0.0378 -0.098 179.927 179.9697 -0.0053 0.0318 179.9386 -179.9134 -0.0066 0.0487 -179.8912 179.7891 -0.1509 -0.0027 179.9924 -179.9438 0.0512 -0.0362 179.9973 179.9445 -0.0219 179.8325 58.2043 -57.9575 -61.297 177.0748 60.913 55.641 -65.9873 177.8509 179.47 57.5359 -58.4776 -58.6734 179.3925 63.379 57.8102 -64.1239 179.8627 -166.9278 14.4473 73.6767 -104.9481 -40.3724 141.0027 -0.0792 179.8607 -179.986 -0.0461 -179.8929 -59.801 59.9909 -58.1303 61.9616 -178.2465 58.1538 178.2457 -61.9624 0.0595 -179.9739 -179.9355 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 332.26959999999974 AuxInfo=1/0/N:27,24,19,26,25,21,23,17,16,14,15,13,12,18,10,20,11,8,6,5,7,4,9,22,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,27.1/rA:51O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCC3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s2s7;s4s9;s8;s5;s11s12;s6;s7;s8;s11;s3;s18;s3;s14;s1s2s20;s15s21;s19;s16;s17s25;s24;s10;s12;s13;s14;s15;s2;s16;s18;s18;s19;s19;s17;s20;s20;s21;s23;s3;s24;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3290474 0.0840135 0.0677945 -9.93637 -9.92927 -9.91872 -9.91538 -9.91005 -9.90816 -9.90718 -9.90692 -9.90617 -9.90584 -9.90529 -9.90400 -9.89905 -9.89804 -9.89751 -9.89699 -9.89657 -9.89621 -9.89608 -9.89403 -9.88818 -9.88336 -0.97925 -0.86115 -0.83656 -0.80680 -0.78813 -0.75519 -0.73304 -0.72587 -0.70068 -0.69824 -0.67470 -0.66772 -0.65608 -0.64613 -0.62271 -0.58198 -0.57391 -0.56782 -0.56545 -0.54307 -0.53844 -0.53100 -0.51871 -0.49617 -0.47846 -0.46106 -0.45751 -0.45116 -0.44873 -0.43258 -0.42349 -0.41807 -0.41276 -0.40357 -0.39212 -0.39100 -0.38934 -0.38553 -0.37875 -0.37058 -0.37013 -0.36890 -0.36655 -0.35850 -0.35102 -0.34953 -0.34719 -0.34091 -0.33454 -0.33161 -0.31682 -0.31321 -0.30437 -0.30252 -0.30037 -0.29452 -0.29180 -0.28909 -0.28758 -0.27683 -0.26095 -0.24559 -0.23249 -0.21238 -0.20863 -0.20158 -0.19466 -0.17509 -0.07058 -0.05681 -0.04787 -0.02889 -0.00895 0.00224 0.04492 0.05483 0.06386 0.07113 0.07912 0.08794 0.09374 0.09544 0.10614 0.11235 0.11341 0.12297 0.12596 0.12946 0.13266 0.13486 0.13536 0.14144 0.14490 0.14832 0.15320 0.16346 0.16614 0.17113 0.17431 0.17794 0.17885 0.18220 0.18748 0.19243 0.19901 0.19974 0.21098 0.21319 0.22086 0.22434 0.22513 0.22865 0.23358 0.23736 0.23990 0.24250 0.24968 0.25099 0.25440 0.26644 0.26794 0.26939 0.27441 0.27664 0.27984 0.28653 0.28771 0.29405 0.29881 0.30055 0.30186 0.30682 0.31359 0.31532 0.32269 0.32729 0.33224 0.33269 0.33992 0.34364 0.34657 0.34931 0.35400 0.35585 0.35711 0.36429 0.36697 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-0.36181 -0.00800 0.34070 -0.00470 -0.46115 -0.84534 0.40670 -0.30368 -1.30417 -1.32177 0.01630 0.27219 -0.36138 -0.29036 0.27946 -0.10258 0.05297 0.09147 0.07179 -0.15660 -0.08282 -0.10645 0.00124 -0.10741 -0.08334 -0.11570 0.04872 0.06526 0.03763 -0.15570 -0.24491 0.19903 -0.02049 0.03094 -0.01528 -0.00242 0.01063 -0.04480 0.02472 -0.00615 -0.02108 -0.02020 -0.00154 -0.05382 0.00558 0.02222 0.08320 -0.00038 -0.06720 0.01041 -0.05608 -0.08923 -0.00589 0.03288 -0.00001 0.00071 -0.00185 -0.00076 0.00079 -0.00060 0.00036 0.00079 -0.00084 -0.01306 0.00268 0.00138 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 1 3.7038 1.9602 0.7853 4.2634 -122.6519 -153.5848 -162.4506 0.3073 -4.4476 4.4055 23.5772 -7.3557 -16.2215 0.3073 -4.4476 4.4055 -67.2913 103.1465 27.8899 -62.4084 -0.7113 9.7008 -23.7886 37.0468 25.8679 -27.7815 -14772.0569 -3643.7812 -1129.1059 -1054.2802 -252.8055 -975.5646 -618.7335 -124.6449 -825.8309 -3141.4791 -2919.9589 -792.4443 -186.9078 48.0314 -395.7862 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:27,24,19,26,25,21,23,17,16,14,15,13,12,18,10,20,11,8,6,5,7,4,9,22,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,27.1/rA:51O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCC3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s2s7;s4s9;s8;s5;s11s12;s6;s7;s8;s11;s3;s18;s3;s14;s1s2s20;s15s21;s19;s16;s17s25;s24;s10;s12;s13;s14;s15;s2;s16;s18;s18;s19;s19;s17;s20;s20;s21;s23;s3;s24;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3400644 0.0880660 0.0703110 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= 292 293 294 294 294 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 22155 NPrTT= 113214 LenC2= 17451 LenP2D= 53049. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 7.83D-05 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 294 295 296 297 297 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1111.76643043395 -1111.81000836039 -0.043577926441 -1112.07135994509 -0.261351584707 -1111.29195956312 0.779400381973 -1112.16323369843 -0.871274135312 -1112.22918956028 -0.065955861848 -1112.23160624636 -0.002416686083 -1112.23172062773 -0.000114381367 -1112.23179425510 -0.000073627366 -1112.23179995777 -0.000005702677 -1112.23183111001 -0.000031152239 -1112.23185082764 -0.000019717629 -1112.23184826076 0.000002566883 -1112.23185117561 -0.000002914856 -1112.23185125891 -0.000000083300 -1112.23185126159 -0.000000002677 -1112.23185126174 -0.000000000148 -1112.23185126189 -0.000000000148 -1112.23185126186 0.000000000030 -1112.23185126 19 1.107431348503e+03 -7.023961773807e+03 2.585370176225e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325840 IEndB= 325840 NGot= 402653184 MDV= 402445427 LenX= 402445427 LenY= 402343862 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.45717397e+00 7.71196948e-01 3.08977462e-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 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 -0.038374816 -0.059614973 -0.018661475 -0.000294134 0.004674696 0.004608146 0.005594991 0.000502827 -0.018019848 0.006363779 -0.009035820 -0.005067863 -0.008164307 0.011886192 0.007122694 -0.011944083 0.002847881 0.003362507 0.010738183 -0.007121491 -0.005358987 0.012976111 -0.002221779 -0.003225528 0.021352917 0.009190794 -0.000522491 -0.015091968 -0.019848278 -0.007381093 -0.013997244 0.004718160 0.004543311 0.013192600 0.014190241 0.004734849 -0.011635171 -0.012634819 -0.004295607 -0.011874480 -0.009105868 -0.002623220 0.006513401 -0.012834961 -0.007561507 0.014775829 0.008216370 0.001572456 -0.002886984 0.010739548 0.005657792 -0.009021587 0.006095903 0.008421547 -0.000431688 0.002219398 -0.005704422 0.000383036 0.004831345 0.003047870 0.006628917 0.012050319 0.004855697 0.031503444 0.052989144 0.013498472 0.001215940 0.012451942 0.005976731 0.001650353 -0.000137862 -0.000465740 -0.006617949 -0.011284096 -0.004379077 -0.002066536 -0.013095159 -0.006049939 0.005971702 0.002663136 0.000421030 0.003599571 0.010780339 0.004535510 -0.003962845 -0.001394434 -0.000040447 -0.004748611 0.001237330 0.001404813 0.001408573 0.002908373 0.001266790 0.002644674 0.003491773 0.001569480 0.001210401 -0.013089443 -0.004247483 -0.002544515 -0.002984878 -0.001013751 0.000159100 -0.002090506 0.002724002 0.001156580 -0.003112148 0.000078489 0.000890773 -0.003023012 0.000043788 -0.000492352 0.000006755 -0.002341637 -0.005041814 0.001232624 0.001440349 0.001038493 0.000863847 0.005987257 -0.002547626 0.001455702 0.001222779 -0.001678490 0.003432291 0.001977991 0.004010641 0.002589240 0.000682006 -0.000283847 0.000113852 0.004013077 -0.001275879 0.000350980 -0.000126516 -0.000190062 -0.001196573 -0.000032848 0.001795409 -0.003833821 -0.002146575 -0.003971761 -0.002803952 -0.000706034 0.005930404 0.002276384 -0.001071257 -0.003916727 0.004731015 0.002233466 0.000349655 -0.005274530 0.004040450 0.059614973 0.010132921 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1112.24901148109 -1112.24904083760 -0.000029356508 -1112.24904030312 0.000000534474 -1112.24904096732 -0.000000664200 -1112.24904100998 -0.000000042663 -1112.24904101702 -0.000000007034 -1112.24904101721 -0.000000000195 -1112.24904101733 -0.000000000114 -1112.24904101729 0.000000000040 -1112.24904102 9 1.106507612272e+03 -7.029277234063e+03 2.588528156543e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325840 IEndB= 325840 NGot= 402653184 MDV= 402445427 LenX= 402445427 LenY= 402343862 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.735850 -14.030101 -14.014082 -10.000377 -9.949991 -9.942017 -9.938160 -9.921904 -9.920259 -9.914098 -9.913001 -9.911332 -9.911283 -9.909836 -9.909750 -9.908265 -9.907138 -9.906775 -9.904857 -9.901077 -9.900939 -9.899995 -9.899833 -9.899729 -9.897197 -9.891593 -9.891522 -0.947069 -0.865269 -0.841805 -0.799869 -0.780929 -0.748553 -0.732970 -0.724813 -0.698831 -0.694112 -0.676143 -0.665269 -0.652901 -0.645229 -0.625145 -0.582069 -0.572922 -0.571913 -0.564488 -0.542107 -0.533783 -0.533340 -0.516096 -0.495383 -0.476767 -0.464697 -0.452927 -0.452733 -0.448762 -0.434347 -0.429522 -0.417201 -0.410580 -0.403520 -0.391965 -0.389446 -0.387266 -0.385206 -0.379709 -0.373608 -0.367637 -0.367184 -0.364712 -0.356190 -0.349178 -0.347349 -0.343606 -0.340534 -0.331740 -0.328749 -0.323796 -0.312947 -0.306000 -0.302934 -0.301481 -0.294770 -0.293158 -0.288608 -0.286427 -0.279043 -0.258271 -0.243552 -0.229212 -0.218665 -0.210056 -0.200369 -0.193230 -0.172991 -0.075453 -0.059973 -0.049994 -0.030044 -0.011961 0.002885 0.038200 0.051808 0.058123 0.066112 0.075959 0.082635 0.092701 0.094869 0.106457 0.109658 0.112530 0.119181 0.120124 0.125707 0.125880 0.129686 0.134098 0.139757 0.142965 0.147266 0.149422 0.155070 0.165621 0.167446 0.167808 0.173391 0.174907 0.175884 0.184058 0.190160 0.196537 0.200622 0.205203 0.209684 0.215346 0.220017 0.222181 0.224676 0.227105 0.228758 0.231914 0.237336 0.244232 0.247085 0.255012 0.262402 0.264121 0.266372 0.270545 0.277144 0.278614 0.280853 0.284568 0.290599 0.292016 0.297843 0.301503 0.302405 0.314828 0.316235 0.321998 0.322920 0.327948 0.333217 0.336739 0.339379 0.339811 0.343896 0.350806 0.355397 0.356408 0.357816 0.361392 0.363388 0.371745 0.375730 0.379962 0.381644 0.384321 0.389189 0.391774 0.394706 0.398745 0.402358 0.409101 0.415607 0.416726 0.420436 0.421530 0.429365 0.435194 0.443353 0.449242 0.451302 0.468514 0.470397 0.471823 0.476206 0.479528 0.486762 0.490263 0.500063 0.516147 0.521182 0.522914 0.535121 0.549544 0.557616 0.561838 0.578738 0.586693 0.602821 0.606740 0.613393 0.618403 0.624102 0.629887 0.636212 0.641368 0.646858 0.663563 0.677586 0.682793 0.690395 0.702889 0.725109 0.740467 0.750720 0.768865 0.775292 0.788029 0.813189 0.816414 0.840285 0.844682 0.857997 0.868186 0.878183 0.894345 0.918720 0.918752 0.932723 0.939193 0.950679 0.961408 0.963593 0.973614 0.977350 0.983082 0.988779 0.996192 1.005827 1.016764 1.020728 1.027563 1.034365 1.043808 1.067973 1.075996 1.079612 1.097620 1.110456 1.124126 1.132825 1.141097 1.154420 1.161960 1.170435 1.181474 1.188346 1.195065 1.208527 1.218549 1.225838 1.249986 1.255801 1.278207 1.291329 1.319348 1.322575 1.354945 1.377764 1.418028 1.429671 1.452604 1.468152 1.525666 1.555563 1.612432 1.750110 22.255133 22.423107 22.450097 22.488438 22.494838 22.533917 22.570391 22.577454 22.583353 22.604279 22.621222 22.632670 22.638862 22.655746 22.656799 22.687719 22.695411 22.721816 22.759455 22.775299 22.784208 22.795110 22.805305 22.836550 31.494002 31.524214 41.563593 29.117468 22.043587 22.049186 15.957465 15.954632 15.956833 15.959159 15.953025 15.953366 15.952779 15.953089 15.953073 15.953855 15.955362 15.953206 15.955175 15.957786 15.953974 15.959005 15.953405 15.955392 15.953785 15.954225 15.955459 15.954005 15.951426 15.957703 2.437412 2.046365 1.819019 1.515903 1.502286 1.513895 1.454405 1.499313 1.613071 1.595846 1.519687 1.616769 1.680204 1.636782 1.597907 1.567184 1.471168 1.487095 1.410024 1.534389 1.266999 1.438397 1.612282 1.312446 1.418501 1.252337 1.226755 1.372821 1.303829 1.207975 1.144579 1.276025 1.316916 1.373003 1.232614 1.229277 1.391207 1.414250 1.296001 1.118838 1.381836 1.443001 1.003457 1.410494 1.458336 1.192466 2.029496 1.072284 1.340773 1.125007 1.097127 1.485845 1.328402 1.384479 1.333343 1.058214 1.037455 1.575572 1.372944 1.524442 1.213304 1.121532 1.463485 1.914971 1.242314 1.234044 2.158504 1.399477 1.505991 1.421988 1.352169 1.819182 1.495300 1.639312 1.257963 1.734035 1.610554 1.153889 1.126933 1.157698 1.140008 1.239764 1.411237 1.276310 1.257298 1.516302 1.597730 1.469427 1.061067 1.264927 1.156820 1.220390 1.231578 1.184866 1.372603 1.272065 1.276693 1.125519 1.237865 1.730573 1.763016 1.152025 1.108077 1.252745 1.435153 1.555028 1.500240 1.481859 1.403629 1.675142 1.321897 1.073793 1.305830 1.402717 1.517454 1.419742 1.419181 1.401612 1.299073 1.178871 1.477975 1.611751 1.334978 1.442053 1.303657 1.320388 1.491726 1.398225 1.534847 1.621190 1.520645 1.322363 1.593607 1.478857 1.708434 1.644215 1.716731 1.359021 1.962216 1.830393 1.441487 1.879166 1.862691 1.799030 1.979025 1.586064 1.489307 1.888447 1.898498 2.046208 1.528534 1.495651 1.728349 1.650024 1.670756 2.096942 1.822053 1.531721 1.846167 1.823757 2.036424 2.275050 2.054239 2.200467 1.987252 2.169960 2.336171 2.105516 1.976516 2.172328 1.965887 1.904464 1.983691 1.671189 2.133396 2.364777 2.421791 2.003986 2.367567 1.617949 2.293476 2.100745 2.358359 2.040634 2.237753 2.203075 2.233231 2.447450 2.898474 2.652695 1.607692 2.493669 2.447076 2.395667 2.626557 3.361189 2.497553 2.267796 2.646623 2.309829 2.504835 2.522273 2.170546 2.491010 2.371381 2.661179 2.482603 2.946444 2.317433 2.781793 2.450215 2.705468 2.475657 2.912379 2.760878 2.907500 2.901857 2.797883 2.949284 2.878506 2.818734 2.948894 2.856459 2.846324 2.799970 2.913916 2.740115 2.919789 2.822058 2.750397 2.747569 2.600975 2.632591 2.679852 2.688687 2.721932 2.607749 2.778037 2.740708 2.809450 2.768668 2.549459 2.648112 2.886111 2.962876 2.842709 3.009800 2.838704 2.921476 2.872452 2.858568 3.083948 3.160739 2.934905 2.790757 2.870844 3.366314 2.860469 3.121935 3.118497 2.940502 3.353938 3.566478 4.825365 57.412873 57.408135 57.407347 57.412708 57.407965 57.406829 57.402028 57.400440 57.400373 57.392035 57.409466 57.392130 57.404237 57.387665 57.401572 57.403983 57.401664 57.404087 57.400799 57.398016 57.394095 57.385757 57.393687 57.378882 80.071953 80.071954 105.844066 1.106507612272D+03 PT8088.100S 2018-03-27T15:14:55.000+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 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 1.13241 0.85927 0.96894 0.83863 1.25623 1.11156 1.05346 0.35406 0.27342 0.37384 1.15914 0.83112 0.82030 0.76318 0.98024 1.01490 1.12072 0.16159 0.19571 0.41221 1.15946 0.83089 0.84000 0.78493 0.96867 1.11710 0.93031 0.22624 0.33252 0.13875 1.17429 0.81362 0.74912 0.47631 0.92294 0.89957 0.80570 -0.15743 -0.21822 0.09669 1.17427 0.81371 0.74854 0.46099 0.91560 0.90014 0.81890 -0.07785 -0.10463 0.12933 1.17430 0.81369 0.75082 0.46004 0.91888 0.89847 0.80829 -0.14798 -0.02971 0.14642 1.17427 0.81374 0.74717 0.49113 0.92756 0.88687 0.81970 -0.22321 -0.00376 0.15253 1.17429 0.81368 0.75041 0.46552 0.91939 0.89852 0.80992 -0.04105 -0.01790 0.16020 1.17432 0.81382 0.75690 0.32742 0.83182 0.92420 0.83427 -0.02965 -0.05974 0.11735 1.17424 0.81383 0.73972 0.61509 0.90887 0.93379 0.81636 0.27187 0.23495 0.22966 1.17431 0.81377 0.75552 0.43683 0.92424 0.89800 0.80349 -0.35683 -0.03097 0.12437 1.17432 0.81393 0.74794 0.54494 0.91813 0.91746 0.80311 0.05218 0.19969 0.23386 1.17433 0.81393 0.74861 0.55768 0.94551 0.89198 0.79763 0.21931 0.17030 0.22433 1.17433 0.81395 0.75133 0.53920 0.94778 0.89143 0.79483 0.17347 0.07576 0.20637 1.17431 0.81397 0.74924 0.52501 0.92718 0.90147 0.81096 0.14340 0.09571 0.22537 1.17433 0.81395 0.75202 0.53572 0.95106 0.89065 0.79145 0.14308 0.05733 0.20469 1.17434 0.81396 0.75252 0.54162 0.93324 0.89976 0.79968 0.17533 0.13087 0.22980 1.17436 0.81424 0.73275 0.62522 0.79854 0.92006 0.90005 0.05189 0.20060 0.13622 1.17429 0.81422 0.72501 0.61398 0.87997 0.91016 0.87334 0.09426 0.16763 0.11993 1.17430 0.81414 0.72839 0.68100 0.85337 0.93058 0.86288 0.09685 0.22263 0.13129 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50 H 1S 2S 51 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 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 1.13251 0.85920 0.97214 0.86130 1.23185 1.09399 1.05357 0.37084 0.31522 0.36848 1.15912 0.83109 0.82178 0.75444 1.00013 1.03314 1.09563 0.17502 0.20952 0.38682 1.15935 0.83103 0.82714 0.77062 1.03432 1.07596 0.93492 0.30619 0.30314 0.14377 1.17433 0.81367 0.74761 0.50086 0.91952 0.88091 0.80699 -0.15184 -0.18453 0.08422 1.17431 0.81375 0.74718 0.48750 0.91182 0.88277 0.81796 -0.07509 -0.09967 0.10712 1.17434 0.81373 0.74905 0.48718 0.91002 0.88440 0.80956 -0.16015 -0.02563 0.13715 1.17431 0.81376 0.74652 0.50778 0.92003 0.87696 0.81863 -0.22139 0.00561 0.14865 1.17433 0.81372 0.74868 0.49459 0.90990 0.88351 0.81186 -0.06346 -0.00174 0.14469 1.17433 0.81385 0.75626 0.34050 0.84522 0.90016 0.83947 -0.00626 -0.08437 0.11383 1.17426 0.81385 0.74077 0.62181 0.90579 0.92116 0.82182 0.29727 0.22191 0.23211 1.17435 0.81379 0.75485 0.45229 0.91841 0.88403 0.80695 -0.34008 -0.03650 0.11785 1.17434 0.81396 0.74741 0.55929 0.91584 0.89976 0.80857 0.05399 0.20898 0.23724 1.17436 0.81395 0.74836 0.57062 0.94174 0.87607 0.80029 0.22453 0.15922 0.22101 1.17436 0.81397 0.75064 0.55600 0.94489 0.87735 0.79679 0.16810 0.09628 0.20050 1.17434 0.81398 0.74878 0.54490 0.92703 0.88716 0.80851 0.13524 0.11680 0.21932 1.17436 0.81397 0.75168 0.55265 0.94895 0.87389 0.79478 0.12974 0.09151 0.19403 1.17437 0.81398 0.75166 0.55958 0.92795 0.88466 0.80247 0.15376 0.15482 0.22421 1.17436 0.81426 0.73272 0.62456 0.82470 0.89082 0.90434 0.08758 0.13326 0.15976 1.17430 0.81422 0.72516 0.61696 0.88841 0.88772 0.87945 0.11881 0.12667 0.13140 1.17430 0.81417 0.72983 0.66931 0.86308 0.89873 0.88757 0.09940 0.17177 0.17047 1.17440 0.81409 0.75271 0.53785 0.91250 0.89521 0.80126 -0.01257 0.17168 0.22357 1.17454 0.81412 0.78968 0.25668 0.90664 0.81147 0.76234 0.05515 0.12263 0.15614 1.17440 0.81410 0.75182 0.54829 0.92644 0.88496 0.79722 0.09041 0.10179 0.19496 1.17430 0.81431 0.72432 0.60709 0.87352 0.88876 0.88942 0.11346 0.11771 0.13955 1.17440 0.81409 0.75239 0.54244 0.91140 0.89351 0.80081 -0.02425 0.17887 0.22561 1.17441 0.81413 0.75370 0.53938 0.92558 0.88431 0.79666 0.08417 0.09047 0.18967 1.17426 0.81437 0.72488 0.68589 0.91436 0.89449 0.89215 0.21862 0.18517 0.18275 0.50827 0.19468 0.52019 0.25750 0.51616 0.25040 0.51987 0.25375 0.52064 0.26095 0.47264 0.14582 0.51803 0.23807 0.51556 0.26806 0.51369 0.29312 0.51248 0.30493 0.51192 0.28532 0.51672 0.24264 0.50894 0.24368 0.50905 0.24759 0.51622 0.25488 0.51654 0.25542 0.50269 0.22406 0.51347 0.28972 0.51361 0.29123 0.51613 0.25554 0.51629 0.25643 0.51096 0.26878 0.51063 0.27788 0.51065 0.27914 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 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 -0.259090 -0.466698 -0.386443 0.408275 0.232354 0.220354 0.209146 0.083923 0.307013 -0.750741 0.454064 -0.419401 -0.530162 -0.378895 -0.376063 -0.325555 -0.447467 -0.346348 -0.363078 -0.478634 -0.270698 0.150593 -0.284391 -0.342445 -0.269273 -0.252471 -0.686944 0.297050 0.222305 0.233442 0.226383 0.218411 0.381535 0.243898 0.216376 0.193195 0.182590 0.202765 0.240644 0.247385 0.243360 0.228902 0.228049 0.273253 0.196809 0.195168 0.228326 0.227274 0.220253 0.211489 0.210216 0.00000 1.79667257e+00 8.60633115e-01 6.08856236e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.5667 2.1875 1.5476 5.2948 -116.2255 -158.2471 -163.4724 -1.0363 -0.2792 3.5519 29.7562 -12.2654 -17.4907 -1.0363 -0.2792 3.5519 -59.2223 142.3660 29.6143 -64.5863 9.9216 6.2805 -33.8863 49.9253 30.9152 -33.5912 -13707.3762 -3679.5226 -1292.7031 -1184.2833 -271.4141 -1136.5875 -788.0574 -272.0105 -930.8269 -2992.6178 -2783.1655 -785.3476 -191.0411 27.5065 -407.0600 0 -1112.249041 5.204E-9 1.353E-5 22.1229816,-9.1190564,-13.0039252,-0.7704421,-0.2075754,2.6407752 C01 [X(C24H24N2O1)] 1.7966726 0.8606331 0.6088562 @ 0.000039948 0.000030952 0.000014855 -0.000047490 0.000028887 0.000014834 -0.000035965 0.000020493 0.000019952 0.000008374 -0.000011361 0.000008232 -0.000015332 0.000011709 -0.000001433 0.000008978 -0.000009428 0.000011231 -0.000018561 0.000006957 0.000004385 0.000000035 -0.000001525 -0.000000935 0.000040902 -0.000015684 -0.000001952 -0.000018865 0.000004955 -0.000007344 0.000009881 -0.000000820 -0.000001502 0.000017136 -0.000008794 0.000006361 -0.000005754 -0.000009989 -0.000000979 -0.000002090 -0.000008900 0.000004234 0.000001703 -0.000006626 0.000011193 -0.000007518 -0.000006833 -0.000012941 -0.000011077 -0.000020713 -0.000012279 0.000030796 0.000020361 -0.000008398 -0.000006357 -0.000005824 0.000012340 0.000018596 -0.000016941 -0.000014227 -0.000011824 -0.000002257 0.000009445 -0.000014045 -0.000057782 -0.000049698 0.000004137 -0.000007081 0.000004801 0.000000405 0.000001502 -0.000007422 0.000016253 0.000003254 -0.000006539 -0.000009608 0.000006867 -0.000000386 0.000004794 0.000011389 0.000012591 0.000000142 0.000010218 -0.000001547 -0.000003636 -0.000007736 0.000005937 0.000002422 -0.000010943 0.000004059 -0.000006061 -0.000009666 0.000008084 -0.000007112 0.000005599 -0.000008488 0.000026886 0.000013998 0.000010460 -0.000003109 -0.000001035 -0.000011366 -0.000000734 0.000015659 -0.000005846 -0.000003665 0.000006231 -0.000008462 0.000001904 0.000013659 -0.000003451 -0.000001984 -0.000001384 -0.000000298 0.000006641 -0.000005515 -0.000001285 0.000000319 0.000013239 0.000001042 -0.000003814 0.000003445 -0.000009926 -0.000001575 -0.000012994 0.000012954 -0.000006156 -0.000005267 0.000010168 0.000003770 -0.000012101 -0.000008901 -0.000001517 0.000012137 0.000005314 -0.000001343 0.000011335 -0.000000823 0.000002098 0.000000851 -0.000010375 0.000010637 -0.000005098 -0.000009266 -0.000009403 0.000004879 0.000007251 0.000001748 -0.000001960 0.000007843 -0.000003912 0.000005682 -0.000001498 332.26959999999974 AuxInfo=1/0/N:27,24,19,26,25,21,23,17,16,14,15,13,12,18,10,20,11,8,6,5,7,4,9,22,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,27.1/rA:51O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCC3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s2s7;s4s9;s8;s5;s11s12;s6;s7;s8;s11;s3;s18;s3;s14;s1s2s20;s15s21;s19;s16;s17s25;s24;s10;s12;s13;s14;s15;s2;s16;s18;s18;s19;s19;s17;s20;s20;s21;s23;s3;s24;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000285059 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C24H24N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 332.26959999999974 0 1 AuxInfo=1/0/N:27,24,19,26,25,21,23,17,16,14,15,13,12,18,10,20,11,8,6,5,7,4,9,22,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,27.1/rA:51O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCC3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s2s7;s4s9;s8;s5;s11s12;s6;s7;s8;s11;s3;s18;s3;s14;s1s2s20;s15s21;s19;s16;s17s25;s24;s10;s12;s13;s14;s15;s2;s16;s18;s18;s19;s19;s17;s20;s20;s21;s23;s3;s24;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22003.inp" -scrdir="/scratch/" chk=000285059-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000285059 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000134 0.000037 0.062975 0.024232 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.039624e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2221.9923974933 318 744 318 95 95 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 51 51 51 1.00e+00 60 F C24H24N2O 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 0 332.26959999999974 AuxInfo=1/0/N:27,24,19,26,25,21,23,17,16,14,15,13,12,18,10,20,11,8,6,5,7,4,9,22,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,27.1/rA:51O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCC3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s2s7;s4s9;s8;s5;s11s12;s6;s7;s8;s11;s3;s18;s3;s14;s1s2s20;s15s21;s19;s16;s17s25;s24;s10;s12;s13;s14;s15;s2;s16;s18;s18;s19;s19;s17;s20;s20;s21;s23;s3;s24;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3400644 0.0880660 0.0703110 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= 22155 NPrTT= 113214 LenC2= 17451 LenP2D= 53049. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 7.83D-05 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 294 295 296 297 297 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1111.80437218254 -1111.80417353522 0.000198647318 -1112.06202504028 -0.257851505054 -1111.44042128554 0.621603754737 -1112.19712936207 -0.756708076526 -1112.24450748280 -0.047378120735 -1112.24877256700 -0.004265084197 -1112.24888401197 -0.000111444973 -1112.24892940952 -0.000045397552 -1112.24893375948 -0.000004349959 -1112.24900226737 -0.000068507891 -1112.24902242681 -0.000020159432 -1112.24901870679 0.000003720012 -1112.24902278366 -0.000004076866 -1112.24902294280 -0.000000159145 -1112.24902294380 -0.000000000993 -1112.24902294391 -0.000000000109 -1112.24902294391 0.000000000000 -1112.24902294392 -0.000000000018 -1112.24902294 19 1.106507879502e+03 -7.029278148413e+03 2.588528848474e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 326368 IEndB= 326368 NGot= 939524096 MDV= 939315811 LenX= 939315811 LenY= 939214246 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 939523264 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= 660000000 NMat= 156 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= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 2.12D-14 1.00D-09 XBig12= 1.26D+03 2.25D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 2.12D-14 1.00D-09 XBig12= 2.84D+02 3.24D+00. 153 vectors produced by pass 2 Test12= 2.12D-14 1.00D-09 XBig12= 1.58D+00 9.47D-02. 153 vectors produced by pass 3 Test12= 2.12D-14 1.00D-09 XBig12= 7.31D-04 1.47D-03. 100 vectors produced by pass 4 Test12= 2.12D-14 1.00D-09 XBig12= 1.39D-07 3.55D-05. 17 vectors produced by pass 5 Test12= 2.12D-14 1.00D-09 XBig12= 1.82D-11 5.56D-07. 2 vectors produced by pass 6 Test12= 2.12D-14 1.00D-09 XBig12= 1.94D-14 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 731 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 314.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 463.496 -43.325 350.150 3.107 -1.615 130.688 838.950 -87.938 751.502 9.249 -3.660 213.046 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8591.400S 2018-03-29T04:42:09.000+02:00 -18.73585 -14.03009 -14.01408 -10.00037 -9.94997 -9.94202 -9.93816 -9.92189 -9.92025 -9.91409 -9.91299 -9.91133 -9.91127 -9.90983 -9.90974 -9.90826 -9.90714 -9.90677 -9.90486 -9.90107 -9.90093 -9.89999 -9.89983 -9.89972 -9.89719 -9.89158 -9.89152 -0.94707 -0.86526 -0.84180 -0.79987 -0.78093 -0.74855 -0.73297 -0.72481 -0.69883 -0.69411 -0.67614 -0.66526 -0.65289 -0.64522 -0.62514 -0.58206 -0.57292 -0.57191 -0.56448 -0.54210 -0.53378 -0.53334 -0.51609 -0.49538 -0.47677 -0.46470 -0.45293 -0.45273 -0.44876 -0.43435 -0.42952 -0.41720 -0.41058 -0.40352 -0.39196 -0.38944 -0.38726 -0.38520 -0.37971 -0.37361 -0.36763 -0.36718 -0.36470 -0.35618 -0.34917 -0.34735 -0.34360 -0.34052 -0.33173 -0.32874 -0.32380 -0.31294 -0.30600 -0.30293 -0.30148 -0.29476 -0.29316 -0.28860 -0.28642 -0.27904 -0.25827 -0.24355 -0.22921 -0.21866 -0.21005 -0.20036 -0.19323 -0.17299 -0.07545 -0.05997 -0.04999 -0.03004 -0.01196 0.00289 0.03820 0.05181 0.05812 0.06612 0.07596 0.08263 0.09270 0.09488 0.10647 0.10968 0.11255 0.11919 0.12014 0.12570 0.12588 0.12970 0.13411 0.13976 0.14297 0.14727 0.14942 0.15507 0.16562 0.16746 0.16781 0.17341 0.17492 0.17589 0.18406 0.19016 0.19656 0.20062 0.20522 0.20971 0.21537 0.22002 0.22221 0.22468 0.22711 0.22877 0.23193 0.23734 0.24424 0.24709 0.25513 0.26240 0.26413 0.26638 0.27060 0.27718 0.27869 0.28090 0.28458 0.29063 0.29202 0.29786 0.30151 0.30248 0.31484 0.31625 0.32202 0.32296 0.32797 0.33324 0.33673 0.33940 0.33983 0.34389 0.35081 0.35541 0.35641 0.35790 0.36142 0.36339 0.37175 0.37573 0.37997 0.38169 0.38432 0.38921 0.39179 0.39473 0.39879 0.40240 0.40913 0.41561 0.41673 0.42043 0.42159 0.42938 0.43520 0.44337 0.44926 0.45131 0.46851 0.47040 0.47183 0.47619 0.47952 0.48675 0.49026 0.50006 0.51614 0.52118 0.52293 0.53506 0.54955 0.55760 0.56183 0.57872 0.58668 0.60281 0.60674 0.61338 0.61840 0.62410 0.62991 0.63621 0.64135 0.64684 0.66356 0.67758 0.68279 0.69039 0.70287 0.72512 0.74046 0.75074 0.76887 0.77532 0.78802 0.81318 0.81643 0.84029 0.84467 0.85799 0.86818 0.87816 0.89436 0.91872 0.91874 0.93273 0.93919 0.95067 0.96142 0.96359 0.97363 0.97737 0.98310 0.98881 0.99620 1.00585 1.01677 1.02080 1.02759 1.03436 1.04380 1.06796 1.07598 1.07962 1.09764 1.11052 1.12415 1.13286 1.14108 1.15449 1.16198 1.17043 1.18146 1.18835 1.19501 1.20853 1.21852 1.22583 1.24999 1.25577 1.27818 1.29134 1.31936 1.32262 1.35495 1.37781 1.41802 1.42967 1.45260 1.46815 1.52566 1.55556 1.61243 1.75008 22.25514 22.42311 22.45010 22.48844 22.49485 22.53393 22.57039 22.57746 22.58336 22.60428 22.62123 22.63267 22.63887 22.65575 22.65680 22.68772 22.69541 22.72182 22.75946 22.77530 22.78421 22.79512 22.80531 22.83656 31.49400 31.52423 41.56359 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 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 -0.259078 -0.466862 -0.386471 0.408152 0.232283 0.220522 0.208954 0.084223 0.307366 -0.750701 0.454012 -0.419425 -0.530145 -0.379004 -0.376029 -0.325705 -0.447465 -0.346209 -0.363145 -0.478728 -0.270720 0.150670 -0.284425 -0.342455 -0.269299 -0.252492 -0.686889 0.297005 0.222300 0.233454 0.226381 0.218423 0.381510 0.243902 0.216358 0.193171 0.182594 0.202767 0.240653 0.247408 0.243382 0.228915 0.228058 0.273257 0.196812 0.195164 0.228343 0.227284 0.220246 0.211479 0.210205 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 -0.259078 -0.085353 -0.113214 0.408152 0.232283 0.220522 0.208954 0.084223 0.307366 -0.453696 0.454012 -0.197125 -0.296691 -0.152623 -0.157605 -0.081803 -0.206812 0.063319 0.022217 0.012062 -0.041805 0.150670 -0.056367 0.049521 -0.040957 -0.025208 -0.044960 0.00000 -1.96790939e+00 6.52776383e-01 -2.01827805e-01 4.63495639e+02 -4.33251603e+01 3.50149663e+02 3.10720989e+00 -1.61506775e+00 1.30688124e+02 -7.7037 -0.0012 -0.0004 0.0006 2.8908 5.3875 13.8023 22.2173 37.6143 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.9746 22.1659 37.5583 50.5602 60.8463 67.2194 80.5906 85.6722 93.9892 119.0079 132.1690 141.8913 173.1065 181.0958 204.7754 226.5537 231.9945 244.4602 268.1162 273.7750 304.1690 319.3016 341.6907 386.0494 418.2650 427.4852 433.2496 458.4938 484.6098 487.9827 517.4266 522.4710 556.4303 559.1037 563.5796 569.8170 587.7626 626.7002 640.4467 670.7153 683.9433 696.9545 731.5916 739.0323 748.2091 762.6217 766.3987 785.4582 802.2524 811.4495 822.0753 837.6748 866.9807 881.9013 886.4441 894.6433 898.0923 910.4110 922.6807 937.6970 944.0246 957.9530 959.3498 962.7172 979.1141 987.0919 992.9899 1015.2018 1031.0753 1039.1579 1039.8716 1050.0689 1071.1320 1083.1846 1112.9722 1122.4883 1133.1946 1136.3179 1157.6312 1164.5822 1178.5284 1185.7686 1200.3756 1208.1496 1237.8699 1242.0348 1248.3711 1253.4595 1270.6912 1276.5343 1281.6927 1284.2476 1289.1021 1306.7647 1311.2204 1346.1607 1368.0652 1374.5692 1387.4399 1391.9074 1402.4426 1409.0334 1414.7607 1437.1205 1446.8397 1448.3729 1453.6802 1456.7426 1467.1466 1473.7164 1474.3981 1477.7492 1484.9383 1493.6593 1517.8243 1524.0791 1544.6118 1574.2893 1604.2643 1610.3706 1621.8945 1625.0070 1628.1826 2901.7412 2957.9086 2972.2494 2975.5421 2976.6710 3002.8733 3015.1079 3038.9102 3043.1752 3072.3396 3076.6335 3120.0942 3120.4938 3125.4619 3134.8281 3135.2202 3151.3474 3151.9120 3160.9527 3166.5765 3172.5160 3195.5708 3265.2663 3432.9808 4.6151 4.7203 4.0436 2.0562 4.6208 4.1346 5.0499 3.4791 2.4739 2.1119 3.3145 3.1700 3.3038 4.2770 4.5369 2.0203 1.6631 7.5548 3.5804 4.1789 6.1026 4.6046 4.0236 5.1962 3.2514 3.4594 3.0066 4.6801 3.8545 5.2269 5.9753 4.2385 3.8286 3.2458 7.5916 3.6668 3.7653 5.7582 3.1615 5.2477 4.7650 3.3012 1.4357 1.1067 1.3265 5.9870 1.4427 1.9888 1.1567 1.8418 4.8275 1.4746 6.1964 4.1284 2.0016 2.0133 1.8978 1.6877 2.6954 1.2076 1.9991 1.4504 1.5638 1.5884 1.5658 1.3477 1.3470 5.5128 3.7449 1.9392 2.0472 2.4146 3.4490 2.3027 2.4033 2.3740 4.1680 1.3949 1.6832 1.3493 1.1666 1.1710 1.8885 1.5298 2.1093 1.3164 1.6202 1.7958 1.6032 1.3274 1.6526 1.4936 1.0863 1.7281 1.3735 1.4637 2.6050 1.6942 3.9988 1.2207 3.1786 5.1193 2.5864 3.4509 1.2147 2.5849 1.2057 1.9834 1.0753 1.3720 1.7026 1.0430 1.0770 1.1057 3.2027 3.6504 2.7969 7.7562 6.2600 6.2618 7.4502 5.3561 6.0523 1.0693 1.0615 1.0599 1.0368 1.0616 1.0921 1.0964 1.1029 1.0994 1.1009 1.0994 1.0856 1.0862 1.0878 1.0893 1.0892 1.0949 1.0948 1.0970 1.0993 1.0948 1.0904 1.0758 1.0744 0.0005 0.0014 0.0034 0.0031 0.0101 0.0110 0.0193 0.0150 0.0129 0.0176 0.0341 0.0376 0.0583 0.0826 0.1121 0.0611 0.0527 0.2660 0.1516 0.1845 0.3327 0.2766 0.2768 0.4563 0.3351 0.3725 0.3325 0.5797 0.5333 0.7333 0.9426 0.6817 0.6984 0.5978 1.4207 0.7015 0.7664 1.3325 0.7640 1.3909 1.3133 0.9448 0.4527 0.3561 0.4375 2.0515 0.4993 0.7229 0.4386 0.7145 1.9222 0.6097 2.7442 1.8918 0.9267 0.9494 0.9019 0.8242 1.3520 0.6256 1.0497 0.7842 0.8480 0.8674 0.8844 0.7737 0.7825 3.3475 2.3457 1.2338 1.3043 1.5687 2.3315 1.5918 1.7540 1.7623 3.1534 1.0612 1.3290 1.0782 0.9546 0.9701 1.6032 1.3156 1.9043 1.1965 1.4876 1.6624 1.5252 1.2744 1.5995 1.4514 1.0636 1.7386 1.3913 1.5627 2.8726 1.8861 4.5353 1.3934 3.6835 5.9883 3.0501 4.1992 1.4982 3.1949 1.5011 2.4799 1.3637 1.7556 2.1807 1.3419 1.3992 1.4534 4.3472 4.9958 3.9316 11.3257 9.4924 9.5676 11.5469 8.3331 9.4532 5.3046 5.4717 5.5168 5.4086 5.5419 5.8023 5.8725 6.0009 5.9987 6.1225 6.1311 6.2265 6.2319 6.2606 6.3072 6.3079 6.4066 6.4082 6.4580 6.4944 6.4924 6.5607 6.7582 7.4600 0.1054 0.5314 0.0047 0.6231 5.1607 0.4346 2.5147 0.0014 1.7987 0.5921 0.9083 1.6041 0.8126 0.6098 1.2230 2.2925 1.5154 2.4262 2.0244 1.6970 1.6059 0.7143 1.2152 9.9895 1.4343 3.7297 11.6889 14.4494 1.6855 15.2932 6.6746 2.9433 3.9239 4.6811 0.9440 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