Gaussian 09 GINC-KIMIK2020 CBGUSER 000210907 EM64L-G09RevD.01 20-Nov-2017 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 368.3016999999997 0 1 AuxInfo=1/0/N:27,28,29,30,15,16,11,12,17,19,18,20,23,25,24,26,9,10,13,14,21,22,4,5,6,7,8,2,3,1/E:(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)(28,29)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,30.1/rA:56O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s6s7;s6;s7;s4;s5;s9;s10;s11;s12s15;s13;s14;s13;s14;s2;s3;s17s21;s18s22;s19s21;s20s22;s2;s2;s3;s3;s9;s10;s11;s12;s15;s16;s17;s18;s19;s20;s23;s24;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22742.inp" -scrdir="/scratch/" chk=000210907.chk nprocshared=4 mem=7GB #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 000210907 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 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 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 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 25 26 27 27 27 28 28 28 29 29 29 30 30 30 8 21 27 28 22 29 30 5 6 11 7 12 8 9 8 10 13 31 14 32 15 33 16 34 17 19 18 20 16 35 36 23 37 24 38 25 39 26 40 23 25 24 26 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 1.2084 1.4263 1.4894 1.4894 1.4215 1.4887 1.4887 1.4318 1.4687 1.387 1.4772 1.3877 1.5176 1.3392 1.5008 1.3456 1.4695 1.1015 1.4594 1.1032 1.4072 1.0895 1.407 1.0869 1.4034 1.4039 1.411 1.406 1.3931 1.0885 1.0887 1.3918 1.0905 1.388 1.0909 1.3915 1.091 1.391 1.095 1.4153 1.4154 1.4183 1.4144 1.0877 1.0871 1.0878 1.0878 1.1046 1.1023 1.1011 1.1047 1.101 1.1024 1.1046 1.1023 1.1014 1.1021 1.105 1.1016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 27 22 22 29 5 5 6 4 4 7 4 4 8 5 5 8 1 1 6 6 6 13 7 7 14 4 4 15 5 5 16 9 9 17 10 10 18 11 11 16 12 12 15 13 13 23 14 14 24 13 13 25 14 14 26 2 2 23 3 3 24 17 17 21 18 18 22 19 19 21 20 20 22 2 2 2 45 45 46 2 2 2 48 48 49 3 3 3 51 51 52 3 3 3 54 54 55 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 27 28 28 29 30 30 6 11 11 7 12 12 8 9 9 8 10 10 6 7 7 13 31 31 14 32 32 15 33 33 16 34 34 17 19 19 18 20 20 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108.5428 109.5435 109.549 113.6344 106.8674 108.6013 108.4175 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 28 28 21 21 21 28 28 28 21 21 21 27 27 27 29 29 30 30 22 22 22 30 30 30 22 22 22 29 29 29 6 6 11 11 5 5 11 11 5 5 6 6 4 4 12 12 4 4 7 7 4 4 9 9 4 4 8 8 5 5 10 10 5 5 8 8 6 6 31 31 7 7 32 32 4 4 33 33 5 5 34 34 9 9 19 19 9 9 17 17 10 10 20 20 10 10 18 18 11 11 35 35 13 13 37 37 14 14 38 38 13 13 39 39 14 14 40 40 2 2 25 25 2 2 23 23 3 3 26 26 3 3 24 24 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 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 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 21 21 21 21 27 27 27 27 27 27 28 28 28 28 28 28 22 22 22 22 29 29 29 29 29 29 30 30 30 30 30 30 5 5 5 5 6 6 6 6 11 11 11 11 7 7 7 7 12 12 12 12 8 8 8 8 9 9 9 9 8 8 8 8 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 16 16 16 16 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 23 23 23 23 25 25 25 25 24 24 24 24 26 26 26 26 23 25 23 25 45 46 47 45 46 47 48 49 50 48 49 50 24 26 24 26 51 52 53 51 52 53 54 55 56 54 55 56 7 12 7 12 8 9 8 9 15 33 15 33 8 10 8 10 16 34 16 34 1 7 1 7 13 31 13 31 1 6 1 6 14 32 14 32 17 19 17 19 18 20 18 20 16 35 16 35 15 36 15 36 23 37 23 37 25 39 25 39 24 38 24 38 26 40 26 40 12 36 12 36 21 41 21 41 22 42 22 42 21 43 21 43 22 44 22 44 17 41 17 41 19 43 19 43 18 42 18 42 20 44 20 44 26.0019 -160.4422 160.6623 -25.7818 -57.4133 -174.0987 64.2786 165.755 49.0697 -72.553 57.0641 -64.6475 173.7395 -166.1119 72.1765 -49.4365 25.9338 -160.4365 162.117 -24.2533 -55.8866 -172.7847 65.7019 165.7859 48.8877 -72.6256 173.1284 56.2065 -65.2161 -48.5266 -165.4484 73.1289 -1.1601 179.4031 178.3474 -1.0894 -0.3037 179.7623 -179.7466 0.3194 0.8785 -178.7976 -179.7299 0.594 2.1356 -175.1087 -178.4912 4.2645 0.5139 -179.5068 -178.8051 1.1742 -177.4272 1.6109 2.5147 -178.4472 2.1203 -178.2142 -177.8051 1.8604 176.7254 -2.2619 -6.2264 174.7863 178.6242 -0.1499 2.0631 -176.7109 -111.2863 70.6617 69.0339 -109.018 -147.21 34.376 31.6053 -146.8087 -0.1266 179.8858 179.5522 -0.4354 0.2403 -179.9217 -179.7392 0.0988 -178.8423 1.6836 -0.7612 179.7646 178.4428 -1.6117 0.3719 -179.6827 -179.6285 1.1972 -1.1316 179.6941 178.8315 -1.4412 0.4152 -179.8575 -0.4442 179.719 179.5433 -0.2935 0.967 179.9067 -179.5584 -0.6187 1.1596 -179.666 -179.6621 -0.4877 -0.189 -179.1784 179.8657 0.8762 0.2651 -179.656 -179.4638 0.6151 172.923 -6.0016 -0.763 -179.6876 -173.3087 5.6666 0.3763 179.3515 173.3269 -5.8388 -0.4505 -179.6161 -174.0135 5.9062 -0.2536 179.666 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 304 336 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= 138258 LenC2= 19485 LenP2D= 58833. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 352 RedAO= T EigKep= 1.87D-04 NBF= 352 NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 304 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00095 0.00310 0.00512 0.00517 0.00563 0.00638 0.00732 0.00951 0.01244 0.01299 0.01404 0.01425 0.01559 0.01692 0.01727 0.01746 0.01761 0.01782 0.01816 0.01866 0.01899 0.01933 0.02008 0.02015 0.02020 0.02042 0.02049 0.02051 0.02069 0.02081 0.02091 0.02095 0.02097 0.02112 0.02130 0.02133 0.02138 0.02156 0.02166 0.02209 0.02249 0.02360 0.03320 0.03973 0.04187 0.06943 0.06959 0.06962 0.06987 0.07149 0.07231 0.07245 0.07254 0.15376 0.15720 0.15836 0.15956 0.15974 0.15985 0.15995 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16001 0.16005 0.16012 0.16033 0.16055 0.16072 0.16143 0.16156 0.21912 0.21977 0.21995 0.22526 0.22890 0.22912 0.22992 0.23359 0.23740 0.24138 0.24265 0.24420 0.24734 0.24922 0.24956 0.24978 0.24998 0.25000 0.25051 0.25140 0.25323 0.28974 0.29892 0.32186 0.32567 0.33050 0.33152 0.33169 0.33181 0.33293 0.33335 0.33421 0.33422 0.33425 0.33455 0.33510 0.33520 0.33532 0.33549 0.33561 0.33592 0.33916 0.34110 0.34457 0.34564 0.34669 0.34743 0.34804 0.34939 0.34984 0.35004 0.35072 0.35104 0.35134 0.35195 0.35371 0.36004 0.36761 0.37468 0.40257 0.40618 0.41019 0.41110 0.41453 0.41979 0.42448 0.43253 0.43693 0.43848 0.44185 0.45463 0.45646 0.45683 0.45978 0.46505 0.47036 0.47225 0.47915 0.50877 0.53101 0.60405 0.89868 0.98098 RFO step: Lambda=-4.68292434D-08. 1 2 3 0.00139833 0.00000135 0.00000000 0.00000087 0.00000043 0.00000043 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 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 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 2.41265 2.63762 2.77624 2.77633 2.63485 2.77694 2.77856 2.71822 2.78930 2.67497 2.80205 2.66887 2.85699 2.61108 2.82395 2.62688 2.75671 2.08476 2.74575 2.08402 2.67196 2.06491 2.67079 2.07138 2.70096 2.69950 2.70914 2.70865 2.67888 2.07101 2.07118 2.64791 2.07336 2.64326 2.07508 2.64871 2.06733 2.64478 2.06952 2.70937 2.71105 2.71160 2.71201 2.06628 2.06646 2.06661 2.06697 2.09588 2.08093 2.09491 2.09634 2.09438 2.08101 2.09510 2.08078 2.09520 2.08091 2.09436 2.09445 2.09621 2.09731 2.08935 2.09765 2.09779 2.08775 1.89498 2.08591 2.29929 1.92975 2.09909 2.25353 1.86605 2.36452 2.05215 1.84907 2.14235 2.29177 2.15887 2.24209 1.88212 2.32337 1.95882 2.00074 2.35687 1.97742 1.94889 2.08972 2.10879 2.08423 2.08791 2.11021 2.08494 2.07083 2.17769 2.03215 2.04422 2.20351 2.03545 2.10375 2.08913 2.09030 2.09885 2.09241 2.09179 2.13649 2.07050 2.07611 2.13927 2.07312 2.07080 2.12823 2.08184 2.07125 2.11750 2.06538 2.10030 2.11856 2.11701 2.04751 2.11575 2.11864 2.04879 2.10630 2.07609 2.10075 2.10217 2.07844 2.10257 2.11422 2.07113 2.09769 2.12319 2.06483 2.09517 1.95223 1.91008 1.94828 1.88352 1.88408 1.88322 1.95475 1.94666 1.90987 1.88392 1.88364 1.88250 1.94969 1.90983 1.95012 1.88372 1.88436 1.88376 1.90935 1.94934 1.94951 1.88478 1.88466 1.88394 -0.01595 3.10940 -3.13062 -0.00528 -1.06394 3.13284 1.04930 2.05086 -0.03555 -2.11908 1.09357 -1.02009 -3.10159 -2.02121 2.14831 0.06681 0.00103 -3.13913 3.14024 0.00008 -1.05455 -3.13943 1.05854 2.08941 0.00453 -2.08068 -3.14110 1.05641 -1.05547 -0.00188 -2.08755 2.08375 -0.01503 -3.11718 3.05279 -0.04936 0.05359 -3.12300 -3.00195 0.10465 0.03805 -3.07149 3.08588 -0.02366 -0.03010 3.10969 3.06758 -0.07582 0.02159 -3.13708 -3.07240 0.05212 3.08445 -0.07199 -0.02947 3.09729 0.19455 -2.97288 -2.98481 0.13094 -3.09507 0.06229 0.04854 -3.07728 3.12410 -0.02124 -0.01980 3.11804 -2.77334 0.44741 0.39457 -2.66787 3.12522 -0.01934 -0.01266 3.12596 0.00038 -3.13747 3.11037 -0.02748 0.01720 -3.14135 -3.10757 0.01707 -3.12224 0.03377 -0.05325 3.10276 3.09628 0.02136 0.03226 -3.04266 3.14099 -0.00140 0.00208 -3.14032 -3.14050 0.00090 -0.00186 3.13954 -0.02853 3.13002 3.10932 -0.01532 0.02805 -3.12379 -3.12800 0.00334 -0.00086 3.14110 3.14154 0.00031 0.01373 -3.10992 3.08904 -0.03461 0.00046 3.14067 -3.14094 -0.00073 -3.13792 0.01407 0.01930 -3.11190 3.11744 -0.04236 -0.03976 3.08362 -3.14084 0.00038 -0.00062 3.14060 3.14103 0.00085 0.00082 -3.13937 0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00003 0.00003 0.00002 0.00000 0.00000 0.00004 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00005 -0.00001 0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00007 -0.00004 -0.00003 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0.00001 -0.00001 -0.00001 0.00000 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00003 -0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00003 -0.00003 0.00000 0.00002 -0.00001 -0.00003 0.00004 0.00000 0.00002 -0.00002 0.00003 -0.00003 -0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00005 -0.00005 0.00000 0.00002 -0.00002 -0.00003 0.00003 0.00000 -0.00002 0.00000 0.00002 0.00001 -0.00004 0.00002 -0.00001 -0.00002 0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00003 -0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00003 -0.00002 0.00001 -0.00003 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00000 0.00001 -0.00012 -0.00001 0.00007 -0.00002 0.00001 0.00007 -0.00005 0.00001 -0.00001 0.00002 0.00002 0.00002 -0.00008 -0.00001 0.00005 0.00003 0.00001 0.00001 -0.00001 -0.00009 0.00007 0.00001 0.00000 0.00001 0.00018 0.00014 -0.00106 -0.00109 0.00035 0.00045 0.00033 0.00158 0.00168 0.00156 0.00036 0.00036 0.00034 -0.00087 -0.00087 -0.00089 0.00061 0.00053 -0.00031 -0.00039 0.00015 0.00017 0.00013 0.00106 0.00108 0.00105 -0.00026 -0.00022 -0.00022 -0.00117 -0.00113 -0.00113 0.00004 -0.00001 0.00004 -0.00001 -0.00003 -0.00032 -0.00003 -0.00032 -0.00003 -0.00005 -0.00003 -0.00005 -0.00003 0.00015 0.00003 0.00020 0.00004 0.00009 -0.00002 0.00003 -0.00017 0.00001 0.00006 0.00024 0.00064 0.00037 0.00033 0.00006 0.00020 0.00001 0.00000 -0.00019 0.00038 0.00026 0.00060 0.00049 -0.00046 -0.00050 -0.00018 -0.00022 0.00004 0.00005 0.00015 0.00016 0.00004 0.00000 0.00005 0.00002 -0.00004 -0.00004 -0.00008 -0.00008 0.00006 0.00005 0.00009 0.00009 -0.00001 0.00000 -0.00004 -0.00003 0.00025 0.00025 0.00025 0.00025 -0.00031 -0.00026 -0.00030 -0.00025 0.00000 0.00000 0.00003 0.00003 -0.00004 0.00002 -0.00003 0.00002 0.00005 0.00007 0.00005 0.00007 -0.00006 0.00000 -0.00007 -0.00001 0.00007 0.00003 0.00001 -0.00003 -0.00010 -0.00016 -0.00007 -0.00013 0.00015 0.00009 0.00012 0.00005 -0.00037 -0.00039 -0.00029 -0.00031 0.00031 0.00035 0.00023 0.00027 0.00003 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 -0.00002 0.00002 0.00002 0.00002 -0.00001 0.00003 0.00006 0.00001 0.00004 -0.00001 0.00006 0.00000 0.00000 0.00001 0.00001 0.00000 0.00004 0.00000 0.00003 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 0.00003 0.00000 0.00002 -0.00001 0.00002 -0.00002 0.00002 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00003 -0.00003 0.00006 -0.00002 -0.00006 0.00008 -0.00001 0.00000 0.00002 0.00003 -0.00001 -0.00001 0.00004 -0.00006 0.00003 -0.00002 0.00003 -0.00001 0.00003 -0.00004 0.00001 -0.00001 -0.00004 0.00004 0.00007 -0.00004 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00000 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0.00149 0.00159 0.00147 0.00275 0.00285 0.00273 0.00199 0.00201 0.00206 0.00073 0.00075 0.00080 0.00090 0.00074 -0.00025 -0.00041 -0.00003 -0.00004 -0.00006 0.00111 0.00110 0.00108 -0.00034 -0.00032 -0.00030 -0.00148 -0.00146 -0.00144 0.00004 -0.00012 0.00008 -0.00008 -0.00027 -0.00039 -0.00031 -0.00043 0.00000 0.00006 0.00004 0.00010 0.00021 0.00053 0.00039 0.00071 0.00010 0.00021 -0.00009 0.00002 0.00035 0.00040 0.00044 0.00050 0.00048 0.00029 0.00035 0.00016 -0.00032 -0.00037 -0.00068 -0.00074 0.00055 0.00033 0.00096 0.00074 -0.00008 -0.00013 0.00011 0.00006 0.00028 0.00072 0.00049 0.00093 0.00006 0.00002 0.00000 -0.00004 -0.00004 -0.00003 -0.00015 -0.00014 -0.00002 0.00007 0.00003 0.00012 -0.00002 0.00012 -0.00007 0.00007 0.00044 0.00046 0.00004 0.00006 -0.00055 -0.00082 -0.00011 -0.00038 -0.00004 -0.00005 0.00000 -0.00001 -0.00002 -0.00003 -0.00010 -0.00012 0.00015 0.00011 0.00013 0.00009 0.00009 0.00027 -0.00004 0.00013 -0.00001 -0.00002 0.00026 0.00025 -0.00012 -0.00011 0.00003 0.00005 0.00008 -0.00010 -0.00007 -0.00025 -0.00042 -0.00037 -0.00027 -0.00023 0.00035 0.00036 0.00020 0.00021 2.41265 2.63761 2.77628 2.77636 2.63491 2.77697 2.77857 2.71826 2.78925 2.67499 2.80205 2.66887 2.85690 2.61117 2.82407 2.62685 2.75669 2.08475 2.74584 2.08401 2.67196 2.06491 2.67081 2.07137 2.70100 2.69952 2.70914 2.70861 2.67886 2.07101 2.07118 2.64792 2.07336 2.64329 2.07507 2.64869 2.06731 2.64482 2.06950 2.70938 2.71106 2.71158 2.71198 2.06627 2.06645 2.06662 2.06697 2.09584 2.08092 2.09494 2.09634 2.09437 2.08101 2.09509 2.08077 2.09522 2.08091 2.09433 2.09449 2.09618 2.09727 2.08945 2.09760 2.09773 2.08785 1.89496 2.08588 2.29935 1.92978 2.09910 2.25351 1.86612 2.36443 2.05217 1.84903 2.14239 2.29177 2.15892 2.24204 1.88212 2.32338 1.95878 2.00077 2.35693 1.97740 1.94884 2.08974 2.10884 2.08417 2.08793 2.11021 2.08493 2.07080 2.17775 2.03212 2.04420 2.20354 2.03544 2.10376 2.08909 2.09033 2.09884 2.09241 2.09181 2.13652 2.07047 2.07611 2.13927 2.07314 2.07077 2.12822 2.08182 2.07126 2.11751 2.06542 2.10026 2.11861 2.11697 2.04750 2.11577 2.11860 2.04881 2.10628 2.07610 2.10075 2.10216 2.07842 2.10260 2.11425 2.07116 2.09763 2.12318 2.06483 2.09517 1.95208 1.91007 1.94838 1.88353 1.88410 1.88327 1.95482 1.94656 1.90987 1.88393 1.88367 1.88251 1.94964 1.90983 1.95016 1.88375 1.88434 1.88376 1.90936 1.94926 1.94958 1.88480 1.88465 1.88392 -0.01586 3.10933 -3.13180 -0.00661 -1.06244 3.13443 1.05077 2.05362 -0.03270 -2.11636 1.09556 -1.01808 -3.09953 -2.02048 2.14907 0.06761 0.00193 -3.13839 3.13999 -0.00033 -1.05458 -3.13947 1.05849 2.09053 0.00564 -2.07959 -3.14144 1.05609 -1.05577 -0.00336 -2.08902 2.08231 -0.01499 -3.11729 3.05287 -0.04943 0.05331 -3.12339 -3.00226 0.10423 0.03805 -3.07143 3.08592 -0.02356 -0.02989 3.11022 3.06797 -0.07511 0.02169 -3.13687 -3.07249 0.05214 3.08479 -0.07159 -0.02902 3.09778 0.19503 -2.97259 -2.98446 0.13110 -3.09539 0.06192 0.04786 -3.07802 3.12465 -0.02091 -0.01884 3.11879 -2.77342 0.44728 0.39468 -2.66780 3.12550 -0.01862 -0.01217 3.12689 0.00044 -3.13745 3.11037 -0.02751 0.01716 -3.14138 -3.10772 0.01693 -3.12226 0.03383 -0.05322 3.10288 3.09626 0.02148 0.03219 -3.04259 3.14143 -0.00095 0.00212 -3.14026 -3.14105 0.00008 -0.00197 3.13916 -0.02856 3.12997 3.10932 -0.01534 0.02803 -3.12382 -3.12811 0.00323 -0.00071 3.14121 -3.14152 0.00040 0.01382 -3.10965 3.08900 -0.03448 0.00045 3.14065 -3.14067 -0.00048 -3.13804 0.01396 0.01933 -3.11185 3.11752 -0.04246 -0.03983 3.08337 -3.14126 0.00001 -0.00089 3.14037 3.14138 0.00121 0.00102 -3.13916 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000010 0.007012 0.001398 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.395670e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 25 26 27 27 27 28 28 28 29 29 29 30 30 30 8 21 27 28 22 29 30 5 6 11 7 12 8 9 8 10 13 31 14 32 15 33 16 34 17 19 18 20 16 35 36 23 37 24 38 25 39 26 40 23 25 24 26 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 1.2767 1.3958 1.4691 1.4692 1.3943 1.4695 1.4704 1.4384 1.476 1.4155 1.4828 1.4123 1.5119 1.3817 1.4944 1.3901 1.4588 1.1032 1.453 1.1028 1.4139 1.0927 1.4133 1.0961 1.4293 1.4285 1.4336 1.4334 1.4176 1.0959 1.096 1.4012 1.0972 1.3988 1.0981 1.4016 1.094 1.3996 1.0951 1.4337 1.4346 1.4349 1.4351 1.0934 1.0935 1.0936 1.0938 1.1091 1.1012 1.1086 1.1093 1.1083 1.1012 1.1087 1.1011 1.1087 1.1012 1.1083 1.1083 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 27 22 22 29 5 5 6 4 4 7 4 4 8 5 5 8 1 1 6 6 6 13 7 7 14 4 4 15 5 5 16 9 9 17 10 10 18 11 11 16 12 12 15 13 13 23 14 14 24 13 13 25 14 14 26 2 2 23 3 3 24 17 17 21 18 18 22 19 19 21 20 20 22 2 2 2 45 45 46 2 2 2 48 48 49 3 3 3 51 51 52 3 3 3 54 54 55 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 27 28 28 29 30 30 6 11 11 7 12 12 8 9 9 8 10 10 6 7 7 13 31 31 14 32 32 15 33 33 16 34 34 17 19 19 18 20 20 16 35 35 15 36 36 23 37 37 24 38 38 25 39 39 26 40 40 23 25 25 24 26 26 21 41 41 22 42 42 21 43 43 22 44 44 45 46 47 46 47 47 48 49 50 49 50 50 51 52 53 52 53 53 54 55 56 55 56 56 120.1042 120.1669 119.711 120.1865 120.1943 119.619 108.5742 119.5137 131.7396 110.5665 120.2692 129.1178 106.917 135.4772 117.5793 105.9437 122.7476 131.3087 123.6942 128.4621 107.8373 133.1195 112.2324 114.6339 135.0387 113.2978 111.6632 119.7321 120.825 119.4177 119.6285 120.9061 119.4583 118.6496 124.7723 116.4336 117.1253 126.2519 116.6225 120.5358 119.6983 119.7656 120.2555 119.8864 119.851 122.4117 118.6312 118.9521 122.571 118.7812 118.6478 121.9386 119.2804 118.6736 121.324 118.3375 120.3385 121.3847 121.2957 117.3134 121.2237 121.389 117.3872 120.6821 118.9512 120.3641 120.4456 119.086 120.4684 121.1361 118.6671 120.1888 121.6496 118.3061 120.0443 111.8548 109.4393 111.6284 107.9179 107.95 107.9004 111.9991 111.5355 109.4277 107.9409 107.9249 107.8595 111.7088 109.4252 111.7336 107.929 107.9658 107.9317 109.3978 111.6889 111.6984 107.9899 107.9833 107.9417 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 27 27 28 28 21 21 21 28 28 28 21 21 21 27 27 27 29 29 30 30 22 22 22 30 30 30 22 22 22 29 29 29 6 6 11 11 5 5 11 11 5 5 6 6 4 4 12 12 4 4 7 7 4 4 9 9 4 4 8 8 5 5 10 10 5 5 8 8 6 6 31 31 7 7 32 32 4 4 33 33 5 5 34 34 9 9 19 19 9 9 17 17 10 10 20 20 10 10 18 18 11 11 35 35 13 13 37 37 14 14 38 38 13 13 39 39 14 14 40 40 2 2 25 25 2 2 23 23 3 3 26 26 3 3 24 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 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 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 21 21 21 21 27 27 27 27 27 27 28 28 28 28 28 28 22 22 22 22 29 29 29 29 29 29 30 30 30 30 30 30 5 5 5 5 6 6 6 6 11 11 11 11 7 7 7 7 12 12 12 12 8 8 8 8 9 9 9 9 8 8 8 8 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 16 16 16 16 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 23 23 23 23 25 25 25 25 24 24 24 24 26 26 26 23 25 23 25 45 46 47 45 46 47 48 49 50 48 49 50 24 26 24 26 51 52 53 51 52 53 54 55 56 54 55 56 7 12 7 12 8 9 8 9 15 33 15 33 8 10 8 10 16 34 16 34 1 7 1 7 13 31 13 31 1 6 1 6 14 32 14 32 17 19 17 19 18 20 18 20 16 35 16 35 15 36 15 36 23 37 23 37 25 39 25 39 24 38 24 38 26 40 26 40 12 36 12 36 21 41 21 41 22 42 22 42 21 43 21 43 22 44 22 44 17 41 17 41 19 43 19 43 18 42 18 42 20 44 20 -0.9138 178.1552 -179.3715 -0.3025 -60.9591 179.4985 60.1207 117.5057 -2.0368 -121.4146 62.657 -58.4469 -177.708 -115.8068 123.0894 3.8282 0.0591 -179.859 179.9224 0.0044 -60.4213 -179.876 60.6501 119.7146 0.2598 -119.214 -179.9719 60.5278 -60.4738 -0.1078 -119.608 119.3903 -0.8614 -178.6012 174.912 -2.8278 3.0702 -178.9347 -171.9988 5.9963 2.1803 -175.9831 176.808 -1.3555 -1.7245 178.1721 175.7593 -4.3441 1.2369 -179.7414 -176.0353 2.9864 176.7258 -4.1246 -1.6882 177.4614 11.147 -170.3337 -171.0172 7.5022 -177.3345 3.5691 2.7812 -176.3152 178.9978 -1.217 -1.1346 178.6506 -158.9008 25.6347 22.607 -152.8575 179.0621 -1.1079 -0.7256 179.1044 0.0217 -179.7637 178.2112 -1.5742 0.9856 -179.9861 -178.0504 0.978 -178.8913 1.9347 -3.0512 177.7748 177.4036 1.2238 1.8484 -174.3315 179.9657 -0.0804 0.119 -179.9271 -179.9374 0.0516 -0.1066 179.8824 -1.6345 179.3368 178.1508 -0.8779 1.6071 -178.9801 -179.2215 0.1914 -0.0493 179.9718 -180.0033 0.0178 0.7868 -178.1854 176.989 -1.9832 0.0264 179.947 -179.9624 -0.0417 -179.7895 0.806 1.1058 -178.2987 178.6163 -2.427 -2.2782 176.6785 -179.9568 0.0218 -0.0356 179.943 179.9679 0.0486 0.0469 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 368.3016999999997 AuxInfo=1/0/N:27,28,29,30,15,16,11,12,17,19,18,20,23,25,24,26,9,10,13,14,21,22,4,5,6,7,8,2,3,1/E:(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)(28,29)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,30.1/rA:56O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s6s7;s6;s7;s4;s5;s9;s10;s11;s12s15;s13;s14;s13;s14;s2;s3;s17s21;s18s22;s19s21;s20s22;s2;s2;s3;s3;s9;s10;s11;s12;s15;s16;s17;s18;s19;s20;s23;s24;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3695885 0.0529719 0.0479445 -9.93805 -9.92544 -9.92408 -9.92358 -9.92351 -9.90619 -9.90220 -9.90101 -9.90027 -9.89872 -9.89860 -9.89802 -9.89737 -9.89731 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AuxInfo=1/0/N:27,28,29,30,15,16,11,12,17,19,18,20,23,25,24,26,9,10,13,14,21,22,4,5,6,7,8,2,3,1/E:(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)(28,29)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,30.1/rA:56O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s6s7;s6;s7;s4;s5;s9;s10;s11;s12s15;s13;s14;s13;s14;s2;s3;s17s21;s18s22;s19s21;s20s22;s2;s2;s3;s3;s9;s10;s11;s12;s15;s16;s17;s18;s19;s20;s23;s24;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3245534 0.0506729 0.0443300 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= 320 320 320 320 320 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 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= 138258 LenC2= 19007 LenP2D= 57368. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 352 RedAO= T EigKep= 1.84D-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= 321 321 321 321 321 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1227.04542840299 -1227.20462952458 -0.159201121587 -1227.36515908711 -0.160529562525 -1224.50961213734 2.855546949766 -1227.17805724114 -2.668445103796 -1227.47326179301 -0.295204551879 -1227.49150529327 -0.018243500256 -1227.49412415819 -0.002618864919 -1227.49467026481 -0.000546106623 -1227.49472085726 -0.000050592447 -1227.49472455619 -0.000003698926 -1227.49467872558 0.000045830609 -1227.49470271552 -0.000023989942 -1227.49470140617 0.000001309346 -1227.49470291268 -0.000001506502 -1227.49470293250 -0.000000019826 -1227.49470293338 -0.000000000880 -1227.49470293351 -0.000000000128 -1227.49470293351 -0.000000000001 -1227.49470293 19 1.222355915076e+03 -7.941394321478e+03 2.948168988545e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 394598 IEndB= 394598 NGot= 939524096 MDV= 939270395 LenX= 939270395 LenY= 939146050 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. -2.33294237e-01 -1.68314040e-01 -4.80844972e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 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 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 0.038980668 0.075839903 0.011649189 -0.008074870 -0.019107176 -0.009126260 -0.001384890 0.016000694 -0.015603514 0.010471235 0.007225332 0.001413907 0.001934652 0.015949442 0.001811341 0.018939026 -0.021751702 -0.000331229 -0.033677629 0.001487095 0.005662063 -0.038601677 -0.061368588 -0.011174082 -0.009956789 0.024196490 0.001101366 0.031539077 -0.008252838 -0.002689015 -0.015167431 -0.004417616 -0.001451160 0.000688663 -0.010260823 -0.001323791 0.009265834 -0.000031162 0.000365390 -0.011171066 -0.009810374 -0.001547287 -0.014611271 0.003253372 -0.000837148 0.009900462 -0.011921094 -0.000781771 0.002123580 0.003867721 -0.004058473 0.001833743 -0.006156254 -0.001999804 0.002227135 -0.004005037 0.004596472 -0.005886041 0.009635692 0.010100572 -0.016088770 0.009093617 0.004007450 0.018295670 0.001831858 0.006365679 -0.005218761 0.001544636 -0.005192167 0.005362910 -0.000162577 -0.004033963 -0.005438355 -0.002599268 0.004488262 -0.001496017 0.004158934 0.003354375 0.001705704 0.014127702 0.006487042 0.001738029 0.014030458 0.006834042 0.004015699 -0.009901205 0.010256861 0.002948718 -0.008881851 0.011449520 0.006237087 -0.002335388 -0.001996841 -0.002018931 0.000880043 -0.004053287 -0.001634924 0.000335054 0.000422040 0.004878082 -0.003770549 -0.000164273 -0.004174798 -0.002882805 -0.000596015 -0.000686017 -0.005104408 -0.000482003 0.002070340 0.001114239 -0.002626509 -0.000840560 -0.003597089 -0.002106881 0.001684696 -0.001107775 0.002191048 0.004171066 -0.001524185 -0.001896104 -0.000384595 0.000800213 -0.002819942 0.001426388 -0.001769920 -0.002452507 -0.000381289 -0.001416374 0.002550650 -0.000899266 0.001686883 0.001803098 -0.002537237 -0.001322569 -0.000029527 -0.000378357 -0.000511390 0.001620870 0.001937025 -0.006306391 -0.002887582 -0.002534020 -0.000824742 -0.001092626 0.001907481 -0.006303962 -0.003031734 -0.000330871 0.000913258 -0.001416406 0.001598427 0.002550529 -0.000314841 -0.000307100 0.001039032 0.001322917 -0.003793847 0.002988081 -0.004481130 0.001194662 -0.001078569 -0.001001322 0.002100639 0.001448458 -0.001512008 -0.003501316 0.002484944 -0.004742955 0.075839903 0.011397337 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1227.53162037803 -1227.53163348631 -0.000013108276 -1227.53163345503 0.000000031279 -1227.53163351524 -0.000000060214 -1227.53163353063 -0.000000015393 -1227.53163353358 -0.000000002942 -1227.53163353380 -0.000000000219 -1227.53163353378 0.000000000016 -1227.53163353372 0.000000000059 -1227.53163353 9 1.221173484942e+03 -7.835205934526e+03 2.895956020644e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 394598 IEndB= 394598 NGot= 939524096 MDV= 939270395 LenX= 939270395 LenY= 939146050 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.721297 -14.031824 -14.030535 -9.953967 -9.949044 -9.945626 -9.936686 -9.936631 -9.935034 -9.933413 -9.904199 -9.902494 -9.900633 -9.899804 -9.899047 -9.898928 -9.898790 -9.898612 -9.898494 -9.897764 -9.896514 -9.895359 -9.895037 -9.893515 -9.893370 -9.891621 -9.891586 -9.890124 -9.890055 -9.882569 -0.911033 -0.874634 -0.872515 -0.783210 -0.768135 -0.762765 -0.724825 -0.710807 -0.692271 -0.682215 -0.677829 -0.673512 -0.660294 -0.655189 -0.649005 -0.639987 -0.612117 -0.604026 -0.577681 -0.548852 -0.541988 -0.537296 -0.524206 -0.513246 -0.506957 -0.487374 -0.476046 -0.472566 -0.460718 -0.444936 -0.439669 -0.434871 -0.421475 -0.419195 -0.416428 -0.404334 -0.397658 -0.394879 -0.390729 -0.385439 -0.378601 -0.375150 -0.371960 -0.371552 -0.369305 -0.367717 -0.365639 -0.359268 -0.356275 -0.352615 -0.345861 -0.344482 -0.341221 -0.336123 -0.326194 -0.322850 -0.320798 -0.314489 -0.307255 -0.303358 -0.295392 -0.288737 -0.280737 -0.275957 -0.274389 -0.264725 -0.239588 -0.236494 -0.222269 -0.215859 -0.201462 -0.193150 -0.175595 -0.159970 -0.152896 -0.090162 -0.068067 -0.031920 -0.024402 -0.019386 -0.004648 0.002739 0.040682 0.063855 0.066248 0.075665 0.078389 0.089248 0.091408 0.092474 0.097846 0.099588 0.107458 0.112158 0.119431 0.124634 0.129609 0.131912 0.132339 0.134790 0.137624 0.138495 0.138894 0.140831 0.146593 0.150995 0.156443 0.163394 0.164327 0.167218 0.172869 0.176694 0.179468 0.181221 0.190315 0.199204 0.201928 0.208569 0.210231 0.212775 0.216052 0.219326 0.220763 0.226268 0.227313 0.232148 0.238169 0.238744 0.248156 0.249570 0.255931 0.262173 0.271367 0.272600 0.282030 0.284956 0.291831 0.296350 0.299975 0.303841 0.309818 0.311853 0.315252 0.318724 0.321097 0.322872 0.326044 0.329609 0.331750 0.334796 0.338310 0.339885 0.342654 0.343932 0.347976 0.351640 0.353426 0.359289 0.361671 0.363426 0.365733 0.370147 0.374180 0.375262 0.380045 0.383912 0.388812 0.392422 0.398739 0.402259 0.404939 0.410375 0.413077 0.416506 0.421313 0.424550 0.425823 0.428445 0.429161 0.435686 0.438541 0.444628 0.447338 0.451068 0.453751 0.460678 0.464348 0.468110 0.472762 0.483633 0.487340 0.493659 0.502533 0.507589 0.518072 0.526740 0.529304 0.531709 0.535587 0.543299 0.556264 0.569222 0.574383 0.580011 0.588928 0.599094 0.605635 0.619492 0.620986 0.631878 0.638778 0.643510 0.657958 0.663680 0.665218 0.669091 0.680308 0.694616 0.696446 0.712729 0.718622 0.731238 0.741370 0.755151 0.759889 0.765551 0.781568 0.789944 0.817505 0.829898 0.832360 0.834037 0.866003 0.900944 0.904298 0.909762 0.911133 0.922532 0.933867 0.940223 0.959550 0.962133 0.970139 0.979590 0.994279 0.996461 1.008712 1.020784 1.023529 1.029886 1.045677 1.051099 1.051608 1.055872 1.064155 1.067944 1.075064 1.088212 1.090110 1.096164 1.099525 1.108010 1.112351 1.123477 1.124902 1.134441 1.138770 1.148649 1.166507 1.182263 1.189811 1.192064 1.218459 1.224209 1.246356 1.265457 1.299937 1.303674 1.310921 1.321694 1.364712 1.370251 1.381799 1.404168 1.438119 1.479446 1.490400 1.518569 1.521572 1.562469 1.575582 1.833049 22.275244 22.405905 22.452685 22.510121 22.519362 22.521755 22.546446 22.563453 22.565799 22.580608 22.588268 22.590267 22.600830 22.616179 22.633094 22.648538 22.680427 22.710547 22.728191 22.752489 22.752896 22.772349 22.797167 22.809446 22.812242 22.822962 22.835832 31.544843 31.546900 41.608499 29.116973 22.047386 22.047338 15.954425 15.956952 15.956853 15.957731 15.957905 15.957765 15.957785 15.953383 15.954238 15.954295 15.953814 15.954331 15.953817 15.952660 15.954612 15.954316 15.952247 15.953030 15.952456 15.954157 15.955786 15.952669 15.954503 15.955742 15.953985 15.954149 15.953122 2.607005 1.832145 1.834882 1.514792 1.512284 1.511580 1.559313 1.569325 1.588904 1.474972 1.464184 1.611340 1.565516 1.584883 1.621722 1.617566 1.624746 1.602416 1.568214 1.504678 1.494775 1.459488 1.530328 1.523828 1.600992 1.209428 1.173420 1.344045 1.344436 1.287533 1.376540 1.397459 1.004724 1.005877 1.346839 1.353658 1.238309 1.251012 1.391725 1.577494 1.374282 1.308505 1.249057 1.055514 0.996637 1.189082 1.286560 1.304633 1.403750 1.087132 1.194539 1.368332 1.321478 1.470319 1.061758 0.992038 1.734896 1.490847 1.628137 1.276554 1.504241 1.413183 1.422342 1.342776 1.287247 1.328366 1.357511 1.203291 1.139938 1.133057 1.269680 1.385683 2.319479 1.471311 1.543786 1.615764 1.464235 1.370656 1.360752 1.552169 1.552841 1.620460 1.588168 1.450062 1.452838 1.131202 1.132307 1.208483 1.403772 1.343619 1.374844 1.199013 1.215960 1.486272 1.307448 1.278083 1.542824 1.316421 1.254997 0.837635 0.802116 1.204358 1.221156 1.200634 1.731289 1.233544 1.264316 1.311904 1.189402 1.217921 1.291368 1.406425 1.387620 1.403753 1.416580 1.067484 1.198196 1.409082 1.554138 1.574604 1.349353 1.356072 1.285813 1.609785 1.331884 1.544183 1.388334 1.303725 1.317026 1.799595 1.630319 1.530376 1.731077 1.592616 1.724218 1.701358 1.554612 1.397955 1.555180 1.762688 1.589910 1.511113 1.535660 1.682210 1.164283 1.032382 1.884372 1.820431 1.807158 1.879262 1.619859 1.545229 1.908541 2.047682 1.467313 1.471672 1.780387 1.719747 1.686729 1.591615 1.769109 1.452144 1.667184 1.916799 1.532321 1.750617 2.027287 1.771793 1.973960 1.848964 1.766065 2.072556 1.999201 1.885796 1.665728 1.535999 1.750886 1.736784 1.749756 1.663859 2.167486 2.239292 1.991384 2.249798 1.896348 2.180353 2.132631 2.078260 2.322521 1.644550 1.810351 2.097691 2.038018 1.645547 2.116599 2.120882 2.135353 1.845080 2.021898 1.780189 2.082045 1.873202 2.040415 2.457025 2.325412 2.377168 2.306544 2.653735 2.647131 2.169068 2.751532 2.828557 2.664107 2.711665 2.261317 2.213052 2.135570 2.654408 1.960891 2.308377 2.380100 2.395632 2.367612 2.598635 2.411189 2.518340 2.348445 2.533129 2.543032 2.872778 2.913733 2.663700 2.392987 2.709706 2.776822 2.734879 2.702230 2.767214 2.819462 2.766981 2.866921 2.795815 2.792402 2.866575 2.933611 2.772996 2.794311 2.757926 2.634637 2.712310 2.723600 2.820626 2.518486 2.791712 2.959339 2.764674 2.920776 2.966891 2.618522 2.551545 2.852368 2.754451 2.857458 2.717591 2.724375 2.788881 2.841791 2.740159 2.670672 2.765400 2.837694 2.903749 3.007836 3.068877 2.969679 3.061721 2.874551 2.697376 2.691439 2.788874 2.865264 2.831618 2.816357 2.913704 3.015828 3.122977 3.041065 2.961541 3.185141 3.938062 3.883782 4.995764 57.414391 57.409207 57.406927 57.410483 57.391477 57.391462 57.414637 57.394473 57.394361 57.406800 57.409331 57.408208 57.403014 57.402662 57.400901 57.401285 57.405036 57.401886 57.393470 57.395841 57.399958 57.400007 57.384970 57.384389 57.392040 57.397925 57.385959 80.069572 80.069534 105.841134 1.221173484942D+03 PT15780.500S 2017-11-20T12:51:31.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 1.13241 0.85923 0.97061 0.84435 1.28285 1.15129 0.98279 0.34699 0.24230 0.34525 1.15931 0.83094 0.82396 0.76929 0.92293 1.14303 0.96348 0.08255 0.35269 0.12458 1.15930 0.83095 0.82413 0.76320 0.97853 0.99115 1.06185 0.13594 0.17172 0.25246 1.17429 0.81365 0.75090 0.46345 0.93740 0.90900 0.78274 -0.12742 -0.08996 0.21683 1.17432 0.81367 0.75210 0.45122 0.91339 0.93627 0.77075 -0.11282 -0.10630 0.22152 1.17434 0.81373 0.75532 0.38126 0.90986 0.92453 0.78910 -0.11673 -0.27117 0.23238 1.17428 0.81369 0.74615 0.42965 0.93494 0.89083 0.81020 -0.13121 -0.10571 0.23564 1.17452 0.81350 0.78663 0.38267 0.92100 0.89185 0.70003 0.27800 0.21178 0.17039 1.17433 0.81385 0.74786 0.61448 0.92698 0.96477 0.73015 0.10554 0.19582 0.22802 1.17436 0.81377 0.75063 0.60945 0.94506 0.93231 0.74007 0.02260 0.21396 0.24059 1.17433 0.81390 0.75220 0.55802 0.95155 0.92934 0.75614 0.13328 0.05682 0.21976 1.17431 0.81399 0.74783 0.55305 0.93792 0.93102 0.77559 0.17577 0.07966 0.23991 1.17427 0.81390 0.74941 0.41036 0.91079 0.82886 0.89773 -0.14023 0.15240 -0.14391 1.17428 0.81389 0.75225 0.40322 0.90060 0.88242 0.85385 -0.09709 -0.09403 -0.02610 1.17437 0.81409 0.75344 0.51923 0.93687 0.92294 0.76408 0.12022 0.02838 0.24950 1.17438 0.81408 0.75464 0.51968 0.91917 0.94174 0.75795 -0.03312 0.15620 0.24387 1.17436 0.81397 0.75023 0.55627 0.92881 0.79243 0.90513 0.08917 0.22831 0.17876 1.17437 0.81394 0.75124 0.56083 0.90844 0.88077 0.83386 0.10421 0.21061 0.20379 1.17436 0.81392 0.75007 0.55581 0.92765 0.79284 0.90587 0.09499 0.23250 0.18398 1.17439 0.81387 0.75756 0.55520 0.93537 0.84889 0.82958 0.13360 0.10090 0.19066 1.17441 0.81403 0.76643 0.33327 0.83204 0.81950 0.91977 -0.10927 0.12697 -0.13202 1.17442 0.81400 0.76844 0.33214 0.83970 0.86914 0.85881 -0.11909 -0.01101 0.01027 1.17429 0.81405 0.74660 0.52472 0.92829 0.81795 0.90264 0.07815 0.24430 0.12610 1.17428 0.81404 0.74466 0.53439 0.92615 0.86694 0.85978 0.16626 0.10338 0.18955 1.17429 0.81405 0.74643 0.52228 0.92914 0.82550 0.89488 0.07887 0.24073 0.13358 1.17428 0.81402 0.74607 0.53326 0.90542 0.89559 0.85150 0.07391 0.20467 0.20005 1.17427 0.81434 0.73401 0.70265 0.91137 0.94826 0.82369 0.19843 0.21687 0.12208 1.17427 0.81434 0.73399 0.70256 0.90706 0.88786 0.88837 0.19591 0.17932 0.16225 1.17427 0.81434 0.73405 0.70296 0.87397 0.95564 0.85446 0.17355 0.20833 0.15078 1.17426 0.81434 0.73396 0.70423 0.95667 0.79787 0.92982 0.22678 0.10850 0.19763 0.51000 0.20338 0.51705 0.25896 0.51615 0.21415 0.52142 0.23816 0.51987 0.25111 0.51993 0.25287 0.51836 0.23711 0.51977 0.24492 0.51767 0.22390 0.50994 0.21859 0.52008 0.25801 0.52061 0.25887 0.51990 0.25604 0.51984 0.25458 0.51449 0.25284 0.51328 0.26068 0.51336 0.26278 0.51442 0.25291 0.51345 0.26355 0.51328 0.26038 0.51437 0.25295 0.51314 0.26050 0.51282 0.25914 0.51332 0.26150 0.51366 0.25039 0.51261 0.25808 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 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 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 -0.158069 -0.172766 -0.169225 0.169119 0.185880 0.407373 0.201539 -0.330364 -0.501807 -0.442807 -0.345327 -0.429055 0.346417 0.436712 -0.283124 -0.248592 -0.417438 -0.442060 -0.432004 -0.340021 0.454879 0.463180 -0.357097 -0.379420 -0.359754 -0.398765 -0.645963 -0.645911 -0.642343 -0.644059 0.286617 0.223988 0.269701 0.240421 0.229023 0.227198 0.244533 0.235311 0.258428 0.271468 0.221911 0.220525 0.224056 0.225580 0.232677 0.226039 0.223857 0.232671 0.222996 0.226332 0.232682 0.226359 0.228044 0.225189 0.235958 0.229305 0.00000 -9.94563 -9.93669 -9.93663 -9.93503 -9.93341 -9.90420 -9.90249 -9.90063 -9.89980 -9.89905 -9.89893 -9.89879 -9.89861 -9.89849 -9.89776 -9.89651 -9.89536 -9.89504 -9.89351 -9.89337 -9.89162 -9.89159 -9.89012 -9.89006 -9.88257 -0.91103 -0.87463 -0.87252 -0.78321 -0.76813 -0.76277 -0.72483 -0.71081 -0.69227 -0.68221 -0.67783 -0.67351 -0.66029 -0.65519 -0.64901 -0.63999 -0.61212 -0.60403 -0.57768 -0.54885 -0.54199 -0.53730 -0.52421 -0.51325 -0.50696 -0.48737 -0.47605 -0.47257 -0.46072 -0.44494 -0.43967 -0.43487 -0.42148 -0.41920 -0.41643 -0.40433 -0.39766 -0.39488 -0.39073 -0.38544 -0.37860 -0.37515 -0.37196 -0.37155 -0.36931 -0.36772 -0.36564 -0.35927 -0.35628 -0.35261 -0.34586 -0.34448 -0.34122 -0.33612 -0.32619 -0.32285 -0.32080 -0.31449 -0.30726 -0.30336 -0.29539 -0.28874 -0.28074 -0.27596 -0.27439 -0.26473 -0.23959 -0.23649 -0.22227 -0.21586 -0.20146 -0.19315 -0.17559 -0.15997 -0.15290 -0.09016 -0.06807 -0.03192 -0.02440 -0.01939 -0.00465 0.00274 0.04068 0.06385 0.06625 0.07567 0.07839 0.08925 0.09141 0.09247 0.09785 0.09959 0.10746 0.11216 0.11943 0.12463 0.12961 0.13191 0.13234 0.13479 0.13762 0.13850 0.13889 0.14083 0.14659 0.15100 0.15644 0.16339 0.16433 0.16722 0.17287 0.17669 0.17947 0.18122 0.19032 0.19920 0.20193 0.20857 0.21023 0.21278 0.21605 0.21933 0.22076 0.22627 0.22731 0.23215 0.23817 0.23874 0.24816 0.24957 0.25593 0.26217 0.27137 0.27260 0.28203 0.28496 0.29183 0.29635 0.29998 0.30384 0.30982 0.31185 0.31525 0.31872 0.32110 0.32287 0.32604 0.32961 0.33175 0.33480 0.33831 0.33988 0.34265 0.34393 0.34798 0.35164 0.35343 0.35929 0.36167 0.36343 0.36573 0.37015 0.37418 0.37526 0.38004 0.38391 0.38881 0.39242 0.39874 0.40226 0.40494 0.41037 0.41308 0.41651 0.42131 0.42455 0.42582 0.42845 0.42916 0.43569 0.43854 0.44463 0.44734 0.45107 0.45375 0.46068 0.46435 0.46811 0.47276 0.48363 0.48734 0.49366 0.50253 0.50759 0.51807 0.52674 0.52930 0.53171 0.53559 0.54330 0.55626 0.56922 0.57438 0.58001 0.58893 0.59909 0.60564 0.61949 0.62099 0.63188 0.63878 0.64351 0.65796 0.66368 0.66522 0.66909 0.68031 0.69462 0.69645 0.71273 0.71862 0.73124 0.74137 0.75515 0.75989 0.76555 0.78157 0.78994 0.81751 0.82990 0.83236 0.83404 0.86600 0.90094 0.90430 0.90976 0.91113 0.92253 0.93387 0.94022 0.95955 0.96213 0.97014 0.97959 0.99428 0.99646 1.00871 1.02078 1.02353 1.02989 1.04568 1.05110 1.05161 1.05587 1.06416 1.06794 1.07506 1.08821 1.09011 1.09616 1.09952 1.10801 1.11235 1.12348 1.12490 1.13444 1.13877 1.14865 1.16651 1.18226 1.18981 1.19206 1.21846 1.22421 1.24636 1.26546 1.29994 1.30367 1.31092 1.32169 1.36471 1.37025 1.38180 1.40417 1.43812 1.47945 1.49040 1.51857 1.52157 1.56247 1.57558 1.83305 22.27524 22.40591 22.45268 22.51012 22.51936 22.52176 22.54645 22.56345 22.56580 22.58061 22.58827 22.59027 22.60083 22.61618 22.63309 22.64854 22.68043 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-0.01918 0.00492 -0.00572 0.00175 0.00177 0.04285 0.00627 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 1.13250 0.85919 0.96820 0.87949 1.29308 1.08077 1.00211 0.41106 0.25118 0.38118 1.15908 0.83122 0.80842 0.70088 0.95031 0.99607 1.14761 0.08792 0.13031 0.33762 1.15908 0.83121 0.80931 0.70186 0.94319 0.93584 1.21287 0.07037 0.05119 0.43258 1.17433 0.81372 0.74878 0.48249 0.92330 0.90535 0.77941 -0.14871 -0.13516 0.21295 1.17435 0.81371 0.74984 0.48303 0.91059 0.92514 0.76689 -0.09985 -0.09216 0.22998 1.17433 0.81375 0.74537 0.45524 0.90392 0.90627 0.79811 -0.04281 -0.25819 0.24809 1.17431 0.81372 0.74258 0.46818 0.91902 0.88553 0.80879 -0.11825 -0.11802 0.23623 1.17458 0.81359 0.78098 0.40729 0.91698 0.86848 0.69262 0.29090 0.13255 0.19375 1.17438 0.81381 0.74965 0.63647 0.91834 0.96045 0.72330 0.03688 0.18900 0.23462 1.17440 0.81375 0.75223 0.61608 0.93546 0.93259 0.72614 0.00281 0.21439 0.24184 1.17436 0.81396 0.75044 0.56112 0.94028 0.91747 0.76225 0.18305 0.05797 0.24319 1.17434 0.81401 0.74722 0.56202 0.93348 0.91811 0.77246 0.18098 0.05615 0.24722 1.17432 0.81393 0.75067 0.42629 0.90598 0.88396 0.82678 -0.13251 -0.18998 0.07613 1.17432 0.81390 0.75113 0.42474 0.90195 0.91486 0.79864 -0.15260 -0.33299 0.21022 1.17440 0.81413 0.75242 0.53075 0.92209 0.91966 0.76359 0.08845 0.05081 0.25509 1.17441 0.81412 0.75330 0.53484 0.90959 0.93420 0.75786 -0.02229 0.14802 0.24985 1.17441 0.81395 0.75168 0.57849 0.92543 0.88889 0.78771 0.10367 0.17116 0.22838 1.17441 0.81392 0.75198 0.57575 0.92289 0.93369 0.74306 0.10641 0.17589 0.25371 1.17439 0.81388 0.75155 0.58422 0.91802 0.88940 0.79987 0.09649 0.18784 0.20038 1.17441 0.81382 0.75500 0.60982 0.97223 0.92050 0.70876 0.13344 0.07701 0.21638 1.17442 0.81406 0.76563 0.34064 0.82927 0.90850 0.82570 -0.07979 -0.07127 0.10137 1.17443 0.81404 0.76663 0.34135 0.86094 0.91982 0.77990 -0.10212 -0.14729 0.19035 1.17431 0.81406 0.74314 0.55447 0.91893 0.89126 0.82745 0.05751 0.15621 0.23243 1.17430 0.81405 0.74201 0.56005 0.93765 0.89382 0.80852 0.13062 0.03238 0.28565 1.17431 0.81406 0.74462 0.54252 0.92207 0.87772 0.83601 0.07190 0.14913 0.24041 1.17431 0.81402 0.74412 0.55363 0.90273 0.93368 0.79991 0.01571 0.16180 0.28823 1.17426 0.81439 0.73363 0.70598 0.91184 0.84047 0.93384 0.20211 0.12951 0.19959 1.17426 0.81439 0.73360 0.70608 0.89724 0.87592 0.91298 0.19275 0.15402 0.18548 1.17426 0.81439 0.73374 0.70546 0.81171 0.92261 0.95212 0.12621 0.18973 0.21534 1.17426 0.81439 0.73382 0.70618 0.96012 0.77157 0.95468 0.22721 0.08558 0.21824 0.50925 0.21489 0.51932 0.27445 0.51781 0.21322 0.51805 0.25208 0.51673 0.26160 0.51668 0.26195 0.51595 0.24953 0.51709 0.26486 0.51672 0.21543 0.50047 0.17272 0.51799 0.24457 0.51825 0.24606 0.51804 0.24308 0.51793 0.24474 0.51049 0.25249 0.51328 0.26878 0.51065 0.25148 0.51050 0.25343 0.51077 0.25021 0.51329 0.26844 0.51062 0.25213 0.51335 0.26855 0.51059 0.25223 0.51347 0.27021 0.51046 0.24900 0.51045 0.24932 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 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 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 -0.258752 -0.149432 -0.147513 0.243531 0.138500 0.255924 0.187924 -0.271728 -0.436898 -0.409685 -0.404091 -0.406002 0.464440 0.495831 -0.271377 -0.253899 -0.423787 -0.451722 -0.416055 -0.381382 0.391475 0.401959 -0.369760 -0.379047 -0.372734 -0.388139 -0.645615 -0.646708 -0.645552 -0.646030 0.275859 0.206223 0.268972 0.229864 0.221677 0.221369 0.234522 0.218051 0.267847 0.326804 0.237438 0.235683 0.238878 0.237336 0.237014 0.217938 0.237863 0.236074 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AuxInfo=1/0/N:27,28,29,30,15,16,11,12,17,19,18,20,23,25,24,26,9,10,13,14,21,22,4,5,6,7,8,2,3,1/E:(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)(28,29)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,30.1/rA:56O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s6s7;s6;s7;s4;s5;s9;s10;s11;s12s15;s13;s14;s13;s14;s2;s3;s17s21;s18s22;s19s21;s20s22;s2;s2;s3;s3;s9;s10;s11;s12;s15;s16;s17;s18;s19;s20;s23;s24;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000210907 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C27H26N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 368.3016999999997 0 1 AuxInfo=1/0/N:27,28,29,30,15,16,11,12,17,19,18,20,23,25,24,26,9,10,13,14,21,22,4,5,6,7,8,2,3,1/E:(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)(28,29)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,30.1/rA:56O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s6s7;s6;s7;s4;s5;s9;s10;s11;s12s15;s13;s14;s13;s14;s2;s3;s17s21;s18s22;s19s21;s20s22;s2;s2;s3;s3;s9;s10;s11;s12;s15;s16;s17;s18;s19;s20;s23;s24;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7302.inp" -scrdir="/scratch/" chk=000210907-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 000210907 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 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 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 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000071 0.000020 0.024139 0.005916 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.602050e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2490.5447983723 352 824 352 105 105 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 C27H26N2O 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 0 368.3016999999997 AuxInfo=1/0/N:27,28,29,30,15,16,11,12,17,19,18,20,23,25,24,26,9,10,13,14,21,22,4,5,6,7,8,2,3,1/E:(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)(28,29)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,30.1/rA:56O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s6s7;s6;s7;s4;s5;s9;s10;s11;s12s15;s13;s14;s13;s14;s2;s3;s17s21;s18s22;s19s21;s20s22;s2;s2;s3;s3;s9;s10;s11;s12;s15;s16;s17;s18;s19;s20;s23;s24;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3245534 0.0506729 0.0443300 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= 138258 LenC2= 19007 LenP2D= 57368. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 352 RedAO= T EigKep= 1.84D-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= 321 321 321 321 321 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1227.09319160573 -1227.24086533298 -0.147673727248 -1227.31433732179 -0.073471988809 -1224.56287139392 2.751465927865 -1227.31226436937 -2.749392975446 -1227.50365203264 -0.191387663272 -1227.52179993415 -0.018147901509 -1227.52917047955 -0.007370545401 -1227.53131311904 -0.002142639495 -1227.53161115921 -0.000298040166 -1227.53161977414 -0.000008614928 -1227.53162375641 -0.000003982275 -1227.53159276267 0.000030993740 -1227.53162058140 -0.000027818728 -1227.53161989179 0.000000689613 -1227.53162067596 -0.000000784169 -1227.53162069796 -0.000000022001 -1227.53162069827 -0.000000000308 -1227.53162069878 -0.000000000513 -1227.53162069882 -0.000000000044 -1227.53162070 20 1.221173611018e+03 -7.835206504913e+03 2.895956474823e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 395182 IEndB= 395182 NGot= 939524096 MDV= 939269811 LenX= 939269811 LenY= 939145466 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= 939523180 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= 560000000 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= 2.59D-14 1.00D-09 XBig12= 4.22D+03 4.77D+01. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 2.59D-14 1.00D-09 XBig12= 6.59D+02 4.18D+00. 168 vectors produced by pass 2 Test12= 2.59D-14 1.00D-09 XBig12= 2.82D+00 1.27D-01. 168 vectors produced by pass 3 Test12= 2.59D-14 1.00D-09 XBig12= 1.59D-03 2.93D-03. 115 vectors produced by pass 4 Test12= 2.59D-14 1.00D-09 XBig12= 1.65D-07 2.29D-05. 15 vectors produced by pass 5 Test12= 2.59D-14 1.00D-09 XBig12= 1.84D-11 4.20D-07. 2 vectors produced by pass 6 Test12= 2.59D-14 1.00D-09 XBig12= 7.79D-15 9.25D-09. InvSVY: IOpt=1 It= 1 EMax= 7.82D-14 Solved reduced A of dimension 804 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 472.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 883.236 12.587 382.356 -3.506 12.590 153.185 1650.052 38.479 815.978 -11.295 40.919 256.123 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10031.400S 2017-11-20T13:33:39.000+01:00 -18.72129 -14.03181 -14.03053 -9.95397 -9.94904 -9.94563 -9.93668 -9.93663 -9.93503 -9.93341 -9.90420 -9.90248 -9.90063 -9.89980 -9.89905 -9.89892 -9.89879 -9.89861 -9.89849 -9.89776 -9.89651 -9.89536 -9.89504 -9.89351 -9.89337 -9.89162 -9.89159 -9.89012 -9.89005 -9.88257 -0.91103 -0.87463 -0.87251 -0.78321 -0.76813 -0.76276 -0.72482 -0.71080 -0.69227 -0.68221 -0.67783 -0.67351 -0.66029 -0.65519 -0.64900 -0.63998 -0.61212 -0.60402 -0.57768 -0.54885 -0.54199 -0.53729 -0.52420 -0.51324 -0.50696 -0.48737 -0.47604 -0.47256 -0.46072 -0.44493 -0.43967 -0.43487 -0.42147 -0.41919 -0.41643 -0.40433 -0.39766 -0.39488 -0.39073 -0.38544 -0.37860 -0.37515 -0.37196 -0.37155 -0.36931 -0.36772 -0.36564 -0.35927 -0.35627 -0.35261 -0.34586 -0.34448 -0.34122 -0.33612 -0.32619 -0.32285 -0.32080 -0.31449 -0.30725 -0.30336 -0.29539 -0.28873 -0.28073 -0.27595 -0.27439 -0.26472 -0.23959 -0.23649 -0.22227 -0.21586 -0.20146 -0.19315 -0.17559 -0.15996 -0.15289 -0.09016 -0.06806 -0.03192 -0.02440 -0.01938 -0.00464 0.00274 0.04069 0.06386 0.06625 0.07567 0.07839 0.08925 0.09141 0.09248 0.09786 0.09959 0.10746 0.11217 0.11943 0.12465 0.12962 0.13191 0.13236 0.13488 0.13760 0.13850 0.13890 0.14083 0.14660 0.15100 0.15645 0.16340 0.16433 0.16722 0.17287 0.17669 0.17947 0.18122 0.19033 0.19921 0.20194 0.20858 0.21025 0.21277 0.21606 0.21933 0.22076 0.22628 0.22732 0.23215 0.23817 0.23875 0.24817 0.24957 0.25594 0.26219 0.27137 0.27261 0.28204 0.28497 0.29185 0.29634 0.29998 0.30385 0.30983 0.31185 0.31525 0.31873 0.32104 0.32288 0.32605 0.32962 0.33175 0.33479 0.33833 0.33989 0.34267 0.34394 0.34797 0.35164 0.35343 0.35929 0.36168 0.36343 0.36575 0.37015 0.37419 0.37526 0.38005 0.38392 0.38882 0.39242 0.39874 0.40226 0.40496 0.41038 0.41309 0.41651 0.42131 0.42455 0.42584 0.42846 0.42917 0.43568 0.43855 0.44464 0.44733 0.45107 0.45376 0.46069 0.46435 0.46812 0.47277 0.48366 0.48735 0.49367 0.50253 0.50760 0.51808 0.52674 0.52931 0.53172 0.53559 0.54331 0.55627 0.56922 0.57437 0.58003 0.58893 0.59910 0.60565 0.61950 0.62099 0.63189 0.63878 0.64352 0.65796 0.66368 0.66524 0.66911 0.68032 0.69461 0.69644 0.71272 0.71862 0.73125 0.74137 0.75517 0.75990 0.76555 0.78156 0.78994 0.81751 0.82990 0.83236 0.83404 0.86601 0.90095 0.90430 0.90977 0.91114 0.92254 0.93386 0.94021 0.95954 0.96212 0.97015 0.97959 0.99426 0.99645 1.00871 1.02080 1.02352 1.02989 1.04570 1.05109 1.05160 1.05588 1.06413 1.06794 1.07508 1.08821 1.09011 1.09617 1.09953 1.10801 1.11236 1.12347 1.12490 1.13444 1.13878 1.14866 1.16651 1.18227 1.18982 1.19206 1.21848 1.22421 1.24640 1.26546 1.29994 1.30368 1.31093 1.32171 1.36473 1.37028 1.38182 1.40418 1.43814 1.47946 1.49041 1.51858 1.52157 1.56250 1.57560 1.83305 22.27525 22.40591 22.45269 22.51012 22.51936 22.52176 22.54645 22.56345 22.56580 22.58061 22.58827 22.59027 22.60083 22.61618 22.63310 22.64854 22.68043 22.71055 22.72819 22.75249 22.75290 22.77235 22.79717 22.80945 22.81225 22.82297 22.83584 31.54486 31.54690 41.60850 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 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 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 -0.258742 -0.149475 -0.147426 0.243583 0.138582 0.255884 0.187832 -0.271832 -0.436837 -0.409621 -0.404061 -0.406037 0.464532 0.495793 -0.271389 -0.253918 -0.423835 -0.451698 -0.416062 -0.381331 0.391491 0.401918 -0.369799 -0.379053 -0.372769 -0.388084 -0.645566 -0.646685 -0.645578 -0.646118 0.275837 0.206204 0.268970 0.229867 0.221681 0.221379 0.234534 0.218027 0.267827 0.326802 0.237435 0.235688 0.238890 0.237300 0.237016 0.217914 0.237874 0.236089 0.239043 0.218248 0.237250 0.218109 0.237180 0.216346 0.240552 0.240241 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 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 C C C -0.258742 -0.149475 -0.147426 0.243583 0.138582 0.255884 0.187832 -0.271832 -0.161001 -0.203416 -0.135091 -0.176170 0.464532 0.495793 -0.049708 -0.032539 -0.189302 -0.233671 -0.148235 -0.054530 0.391491 0.401918 -0.132364 -0.143366 -0.133879 -0.150783 0.047237 0.046695 0.046962 0.051020 0.00000 3.77882934e-01 -4.82517509e-01 3.11232243e-01 8.83236415e+02 1.25867150e+01 3.82355864e+02 -3.50572920e+00 1.25895545e+01 1.53184764e+02 -3.9538 -2.5665 -0.0014 0.0007 0.0017 2.6201 17.9233 22.8443 29.6302 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 17.8519 22.8220 29.6259 42.1152 47.0248 63.3670 71.5533 79.8222 84.9024 108.4006 114.6320 119.6193 136.9258 141.2221 150.9966 162.9583 176.6118 193.8014 197.7842 207.6764 235.9463 249.7319 263.7019 280.6096 288.7271 346.5696 356.6458 370.5735 396.0258 405.5722 412.6518 422.7394 425.9927 446.0609 466.9687 468.9122 479.3142 486.7601 525.5095 531.6582 533.3769 544.6567 578.3948 590.0919 597.9121 634.8602 641.9672 662.2266 700.6234 722.4276 729.9795 742.9985 748.8627 752.2026 776.5767 800.7307 803.6535 805.6373 811.9185 823.7838 835.5835 843.4576 873.0870 903.9192 928.2311 931.7329 939.1913 941.0522 943.2449 959.2821 962.5105 967.4989 978.4606 986.1591 996.2289 997.1295 1032.9000 1037.3632 1053.6934 1055.6196 1077.9828 1092.3791 1104.9124 1107.3076 1110.0779 1111.6116 1135.7212 1139.0015 1163.3441 1165.6977 1167.1141 1177.7174 1200.9903 1205.7977 1225.9664 1256.5905 1258.6140 1259.3308 1278.2720 1296.0792 1322.6645 1338.4118 1356.6751 1361.1257 1367.0073 1368.6946 1381.3547 1401.7522 1410.7544 1429.3041 1429.8832 1447.5931 1450.8697 1455.6836 1457.4790 1458.1595 1461.3096 1463.1727 1465.3160 1475.4369 1477.1757 1491.5852 1492.0629 1503.6119 1505.0094 1524.9249 1528.9482 1529.6199 1545.0912 1549.6257 1580.2123 1590.8034 1608.2426 1628.3732 1634.1737 1645.8702 2943.3006 2945.4929 2950.5267 2953.9177 3011.2373 3012.7699 3013.8947 3019.1959 3054.8583 3055.2774 3097.5083 3097.6259 3107.5850 3108.1465 3111.2972 3117.6505 3122.3485 3123.3806 3130.5021 3147.6924 3151.4366 3159.8402 3164.2045 3165.2618 3168.6003 3174.2100 4.9565 4.1990 3.6468 3.9985 3.5950 3.9571 3.6035 2.6863 3.1527 2.4271 1.6902 3.7816 2.8953 2.7845 3.1065 4.4036 2.9339 1.2637 1.9526 1.4775 4.0045 2.9153 2.9418 3.6593 4.6383 4.7395 5.5617 4.8464 3.5221 3.3424 3.5076 3.2759 3.2029 3.3542 3.7966 4.4031 5.6002 3.5752 3.9400 4.1149 2.3572 2.4793 5.7401 5.8042 3.7530 7.0483 6.9977 6.5653 4.7616 4.9967 3.4803 1.9219 2.5931 3.9540 3.6697 2.2321 5.3611 1.3872 1.6479 2.0024 5.4471 1.5257 1.4638 4.8607 1.4262 1.5053 3.0343 1.5021 2.9545 1.5534 1.5071 1.3463 4.8874 1.3314 2.7512 2.9372 1.2911 2.0907 1.5082 1.5013 4.3529 2.9727 1.2373 1.2381 1.3261 1.3256 1.5451 1.6534 1.5953 1.6271 1.6419 1.2628 1.6512 1.1727 1.4181 2.8403 2.5322 1.9446 2.1252 1.8066 1.5858 1.6030 2.8252 2.5346 3.4406 3.4171 5.0646 2.0661 1.9281 1.1914 1.2767 2.5439 2.3778 3.0418 1.2634 1.6486 1.8117 1.0407 1.0401 1.0459 1.0462 1.1200 1.1055 1.1787 1.1472 2.5767 3.6249 3.8555 5.8932 6.0977 6.3522 5.9002 6.9888 6.3194 6.2173 8.2692 1.0369 1.0367 1.0394 1.0387 1.0991 1.1005 1.1026 1.1020 1.0850 1.0859 1.0965 1.0968 1.0945 1.0946 1.0891 1.0852 1.0944 1.0892 1.0899 1.0887 1.0945 1.0918 1.0932 1.0936 1.0959 1.0954 0.0009 0.0013 0.0019 0.0042 0.0047 0.0094 0.0109 0.0101 0.0134 0.0168 0.0131 0.0319 0.0320 0.0327 0.0417 0.0689 0.0539 0.0280 0.0450 0.0375 0.1313 0.1071 0.1205 0.1698 0.2278 0.3354 0.4168 0.3921 0.3255 0.3239 0.3519 0.3449 0.3424 0.3932 0.4878 0.5704 0.7580 0.4991 0.6411 0.6853 0.3951 0.4333 1.1314 1.1908 0.7905 1.6738 1.6991 1.6964 1.3771 1.5364 1.0927 0.6251 0.8568 1.3181 1.3039 0.8432 2.0400 0.5305 0.6400 0.8006 2.2408 0.6395 0.6574 2.3400 0.7240 0.7699 1.5770 0.7837 1.5487 0.8422 0.8227 0.7425 2.7569 0.7629 1.6087 1.7206 0.8116 1.3255 0.9866 0.9857 2.9803 2.0900 0.8900 0.8944 0.9628 0.9651 1.1742 1.2638 1.2721 1.3027 1.3177 1.0320 1.4032 1.0046 1.2558 2.6424 2.3634 1.8171 2.0460 1.7881 1.6346 1.6918 3.0637 2.7667 3.7881 3.7715 5.6939 2.3919 2.2610 1.4341 1.5380 3.1408 2.9491 3.7977 1.5812 2.0653 2.2794 1.3126 1.3158 1.3415 1.3451 1.4682 1.4501 1.5701 1.5310 3.5303 4.9926 5.3149 8.2891 8.6272 9.3456 8.7973 10.6502 9.8727 9.7825 13.1980 5.2924 5.2994 5.3314 5.3399 5.8720 5.8852 5.9009 5.9184 5.9659 5.9721 6.1985 6.2005 6.2272 6.2303 6.2114 6.2144 6.2859 6.2604 6.2933 6.3552 6.4042 6.4229 6.4489 6.4554 6.4826 6.5027 3.3865 1.0648 0.4700 0.1166 0.9496 0.6059 0.2953 0.2221 0.9712 1.3823 7.3026 0.5005 0.0798 0.3903 0.0310 1.0896 1.4234 0.0563 2.1829 2.0057 0.2128 0.8728 2.4372 1.2932 0.5826 2.9496 6.1008 1.3629 0.5370 1.1622 20.5655 1.1393 9.5894 0.8222 2.0007 2.4690 2.6530 16.5324 26.3006 64.6810 31.4526 14.3850 2.4770 10.7238 14.8557 3.7968 6.2258 6.9822 14.4559 1.2983 17.2666 39.7642 10.9912 11.5126 9.1276 8.1485 13.1654 17.3915 14.7012 72.1597 5.5258 49.5696 4.7351 1.7598 8.0329 56.0440 46.1111 4.3183 36.9248 23.7038 6.1946 2.3442 47.3546 1.2304 0.1259 0.7642 4.4270 21.5954 22.2945 26.0389 194.3139 546.0617 0.0142 0.0140 1.0590 2.0035 26.5535 16.2655 113.6860 19.8144 35.8858 62.8343 25.3059 171.8501 127.3403 22.8977 24.8849 5.8254 3.3902 9.1105 19.1410 21.9090 54.3410 115.0979 462.3618 51.0955 51.8415 27.0510 154.9927 28.7523 12.8174 17.8740 13.5069 35.0040 108.8213 13.1689 9.1264 0.1916 0.1466 22.4294 23.5442 6.2793 2.0940 45.4017 47.3749 811.1743 168.8170 77.2099 3.8647 70.9691 23.6184 1580.5887 130.0145 255.3092 317.9813 27.9391 94.7540 125.7270 246.0445 195.7582 2.6181 25.3266 79.1340 54.7894 16.4829 1.0881 3.9463 4.1329 60.1902 56.9957 9.9501 6.7206 54.7137 7.0581 8.7967 22.2440 38.9345 20.0414 53.6599 22.3209 11.9968 26.8525 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 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 0.00 -0.03 0.23 0.03 0.03 -0.12 -0.03 0.02 -0.10 0.00 -0.02 0.06 0.00 -0.02 0.05 0.00 -0.02 0.12 0.00 -0.02 0.09 0.00 -0.02 0.15 0.00 -0.02 0.14 0.00 -0.01 0.04 0.00 -0.02 0.03 0.00 -0.02 0.00 0.01 -0.01 0.08 -0.01 0.00 0.03 0.00 -0.02 -0.03 0.00 -0.02 -0.04 -0.01 -0.02 0.08 -0.01 0.01 -0.07 0.04 0.01 0.02 -0.01 -0.01 0.10 0.02 0.01 -0.05 -0.02 0.01 -0.05 -0.01 -0.01 0.02 -0.02 0.02 -0.11 0.04 0.02 -0.04 -0.01 0.00 0.06 0.01 0.02 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