Gaussian 09 GINC-KIMIK2063 CBGUSER 000212413 EM64L-G09RevD.01 18-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 290.21149999999983 0 1 AuxInfo=1/0/N:19,20,22,23,17,18,14,15,12,13,9,6,7,8,10,11,21,16,4,3,5,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)/CRV:18.3,22.1/rA:60OO1NNNCCCCCCCCCCC3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s4s6;s5s7;s5s8;s4;s4;s12;s13;s1s2s5;s14;s15;s17;s18;s1;s21;s21;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19061.inp" -scrdir="/scratch/" chk=000212413.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000212413 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 16 21 16 6 7 8 9 12 13 10 11 16 9 24 25 10 26 27 11 28 29 30 31 32 33 34 35 14 36 37 15 38 39 17 40 41 18 42 43 19 44 45 20 46 47 48 49 50 51 52 53 22 23 54 55 56 57 58 59 60 1.3784 1.4839 1.2169 1.4997 1.5008 1.5006 1.4986 1.5009 1.4999 1.4895 1.4926 1.4101 1.5454 1.1116 1.1109 1.5426 1.1113 1.1115 1.5416 1.1118 1.112 1.1108 1.1116 1.1149 1.1133 1.1141 1.1143 1.5385 1.1123 1.1105 1.5384 1.1134 1.1103 1.5336 1.1083 1.1073 1.5337 1.1085 1.1067 1.5271 1.1077 1.1076 1.5271 1.1076 1.1078 1.0962 1.0956 1.096 1.0962 1.0957 1.0959 1.5194 1.5185 1.1131 1.0981 1.0956 1.0978 1.1012 1.0953 1.0962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 16 6 6 7 9 9 12 10 10 11 3 3 3 9 9 24 3 3 3 10 10 26 3 3 3 11 11 28 4 4 4 6 6 30 5 5 5 7 7 32 5 5 5 8 8 34 4 4 4 14 14 36 4 4 4 15 15 38 12 12 12 17 17 40 13 13 13 18 18 42 1 1 2 14 14 14 19 19 44 15 15 15 20 20 46 17 17 17 48 48 49 18 18 18 51 51 52 1 1 1 22 22 23 21 21 21 55 55 56 21 21 21 58 58 59 1 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 21 7 8 8 12 13 13 11 16 16 9 24 25 24 25 25 10 26 27 26 27 27 11 28 29 28 29 29 6 30 31 30 31 31 7 32 33 32 33 33 8 34 35 34 35 35 14 36 37 36 37 37 15 38 39 38 39 39 17 40 41 40 41 41 18 42 43 42 43 43 2 5 5 19 44 45 44 45 45 20 46 47 46 47 47 48 49 50 49 50 50 51 52 53 52 53 53 22 23 54 23 54 54 55 56 57 56 57 57 58 59 60 59 60 60 116.7479 110.7764 111.0303 110.2552 111.1688 111.6847 111.3719 112.2339 119.0964 115.684 108.2699 109.4748 113.7943 109.3655 109.8958 105.9712 109.2756 113.2122 108.1073 109.9696 109.0904 107.0804 109.5419 113.1159 108.0721 110.0235 109.2174 106.7574 107.4979 113.708 110.0343 110.0431 109.5818 105.949 111.8949 106.9231 109.7095 110.1286 110.4472 107.5864 111.8672 109.5261 106.861 110.4593 110.3713 107.6036 109.0552 108.7882 112.9049 109.2441 110.4503 106.3063 109.1561 108.5289 112.9512 109.1642 110.5179 106.4176 111.2172 109.4104 110.1968 110.4582 110.2304 105.1564 111.1866 109.3409 110.3058 110.3989 110.1819 105.2624 122.912 110.784 126.0179 111.5712 109.9584 110.0105 109.6148 109.6543 105.8718 111.578 110.024 109.9312 109.6607 109.6044 105.8827 111.5698 111.2234 111.6261 107.4473 107.2926 107.4519 111.5664 111.2148 111.655 107.4229 107.3128 107.438 102.1717 107.986 107.1629 114.2876 112.5849 111.8348 111.115 111.2363 111.5622 108.101 106.7497 107.879 110.5763 111.6217 111.8189 107.5325 107.265 107.8165 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 21 21 16 16 16 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 12 12 12 13 13 13 9 9 9 13 13 13 9 9 9 12 12 12 11 11 11 16 16 16 10 10 10 16 16 16 10 10 11 11 3 3 3 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 4 4 4 36 36 36 37 37 37 4 4 4 38 38 38 39 39 39 12 12 12 40 40 40 41 41 41 13 13 13 42 42 42 43 43 43 14 14 14 44 44 44 45 45 45 15 15 15 46 46 46 47 47 47 1 1 1 23 23 23 54 54 54 1 1 1 22 22 22 54 54 54 1 1 1 1 1 3 3 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 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 16 16 21 21 21 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 11 11 11 11 11 11 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 2 5 22 23 54 9 24 25 9 24 25 10 26 27 10 26 27 11 28 29 11 28 29 6 30 31 6 30 31 14 36 37 14 36 37 15 38 39 15 38 39 7 32 33 7 32 33 8 34 35 8 34 35 1 2 1 2 4 30 31 4 30 31 4 30 31 5 32 33 5 32 33 5 32 33 5 34 35 5 34 35 5 34 35 17 40 41 17 40 41 17 40 41 18 42 43 18 42 43 18 42 43 19 44 45 19 44 45 19 44 45 20 46 47 20 46 47 20 46 47 48 49 50 48 49 50 48 49 50 51 52 53 51 52 53 51 52 53 55 56 57 55 56 57 55 56 57 58 59 60 58 59 60 58 59 60 -4.5308 169.659 -159.4567 79.7182 -40.9144 -156.2153 -37.0632 81.2889 80.9259 -159.922 -41.5699 176.4545 -60.6132 57.8415 -60.2385 62.6938 -178.8514 -176.7629 60.1054 -57.867 60.0781 -63.0536 178.9739 -87.2541 34.8134 153.4707 147.6786 -90.2539 28.4034 156.378 37.3109 -80.4447 -78.3795 162.5534 44.7978 -77.3615 163.7606 46.0087 157.684 38.8062 -78.9457 -52.8376 67.8229 -175.7875 86.9216 -152.418 -36.0284 52.5081 175.3245 -68.3941 -88.7095 34.1069 150.3883 20.7652 -165.2661 159.1958 -26.8356 176.6745 52.3572 -63.7612 57.4534 -66.8639 177.0176 -58.483 177.1997 61.0812 56.3268 -62.4516 178.8573 -68.5163 172.7052 54.0142 174.3255 55.5471 -63.144 -55.7687 -178.0532 63.0745 69.1731 -53.1113 -171.9837 -173.954 63.7615 -55.1108 -176.7785 -54.4801 60.6702 -57.9957 64.3026 179.4529 58.5923 -179.1093 -63.959 -176.6434 -54.4873 60.8122 -58.162 63.9941 179.2936 58.5527 -179.2912 -63.9917 -179.8363 58.3195 -57.9059 58.4737 -63.3705 -179.5959 -57.3043 -179.1485 64.6261 -179.764 -57.8115 58.4192 58.6955 -179.352 -63.1213 -57.148 64.8045 -178.9648 -59.7747 -179.734 60.2628 62.2677 -57.6915 -177.6948 178.0896 58.1303 -61.8729 -59.7342 -179.6543 60.3464 178.104 58.1839 -61.8154 62.2712 -57.6489 -177.6481 59.2019 179.6918 -59.7961 175.5543 -63.9559 56.5563 -55.4222 65.0676 -174.4203 -67.1771 173.158 52.28 179.8871 60.2222 -60.6558 50.4882 -69.1766 169.9454 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 341 360 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 60 60 60 1.00e+00 60 T 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= 22578 NPrTT= 111279 LenC2= 17640 LenP2D= 51941. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 2.17D-03 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 341 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00146 0.00217 0.00256 0.00260 0.00315 0.00320 0.00352 0.00370 0.00406 0.00407 0.00423 0.00480 0.00507 0.00553 0.00634 0.00732 0.00772 0.01017 0.01422 0.01636 0.01790 0.01980 0.02617 0.03444 0.03450 0.03506 0.03510 0.03878 0.04005 0.04030 0.04144 0.04332 0.04447 0.04629 0.04759 0.04767 0.04821 0.04827 0.04952 0.05125 0.05333 0.05349 0.05365 0.05378 0.05461 0.05482 0.05485 0.05547 0.05559 0.05568 0.05665 0.05707 0.05763 0.05784 0.06005 0.06060 0.07396 0.07814 0.07892 0.08256 0.08364 0.08373 0.08415 0.08730 0.08892 0.08922 0.08945 0.08975 0.09000 0.09319 0.09339 0.09404 0.09882 0.12143 0.12222 0.12230 0.12251 0.12580 0.12678 0.12854 0.12873 0.12914 0.14929 0.15589 0.15897 0.15998 0.16000 0.16000 0.16000 0.16002 0.16005 0.16009 0.16022 0.16038 0.16058 0.16332 0.17402 0.18177 0.18621 0.19262 0.19651 0.21221 0.21454 0.21707 0.21898 0.21900 0.21924 0.22413 0.22921 0.23360 0.24769 0.25022 0.26431 0.27142 0.27485 0.28066 0.28573 0.28766 0.29055 0.29120 0.29283 0.29646 0.29720 0.30150 0.30519 0.30760 0.31573 0.31770 0.32061 0.32097 0.32162 0.32243 0.32265 0.32336 0.32361 0.32368 0.32398 0.32415 0.32432 0.32443 0.32463 0.32493 0.32509 0.32541 0.32583 0.32752 0.32771 0.32791 0.32825 0.32840 0.32854 0.32862 0.32888 0.32929 0.33160 0.33324 0.33576 0.33664 0.33872 0.33951 0.33982 0.34104 0.34109 0.34129 0.34138 0.34158 0.34167 0.34205 0.34224 0.34574 0.36480 0.42546 0.50926 0.88220 RFO step: Lambda=-4.15771941D-08. 1 2 0.00143857 0.00000078 0.00000027 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 2.66539 2.83967 2.38927 2.80665 2.80720 2.80845 2.80286 2.80705 2.80527 2.78822 2.78761 2.60632 2.92072 2.09156 2.11345 2.91286 2.11760 2.08981 2.90996 2.11773 2.08634 2.10918 2.08847 2.09623 2.07728 2.08203 2.09555 2.91754 2.09255 2.11742 2.91646 2.09110 2.11800 2.92131 2.09306 2.09565 2.92159 2.09270 2.09640 2.91772 2.09703 2.09665 2.91758 2.09695 2.09678 2.09057 2.08928 2.09100 2.09051 2.08920 2.09092 2.89319 2.90215 2.08968 2.08523 2.08838 2.08748 2.08396 2.08964 2.08791 2.01690 1.95446 1.97150 1.92257 1.98108 1.98841 1.98532 2.00566 2.18425 2.09223 1.97294 1.87729 1.96306 1.89098 1.89280 1.86226 1.93400 1.94762 1.89579 1.90006 1.90200 1.88320 1.93052 1.94137 1.90784 1.90636 1.89365 1.88289 1.93648 1.96500 1.88861 1.89382 1.91516 1.86311 1.91894 1.90520 1.90301 1.89927 1.93537 1.90175 1.92301 1.88797 1.90766 1.94092 1.90257 1.90136 1.97378 1.88693 1.94517 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0.00003 0.00006 0.00003 0.00041 0.00045 0.00042 -0.00024 -0.00016 -0.00020 -0.00061 -0.00053 -0.00057 -0.00021 -0.00012 0.00020 0.00029 -0.00077 -0.00074 -0.00095 -0.00081 -0.00078 -0.00099 -0.00080 -0.00077 -0.00098 0.00008 0.00000 0.00005 0.00000 -0.00008 -0.00003 0.00001 -0.00007 -0.00002 0.00038 0.00026 0.00041 0.00047 0.00035 0.00051 0.00040 0.00028 0.00044 0.00002 0.00000 0.00000 -0.00004 -0.00005 -0.00006 -0.00001 -0.00002 -0.00003 -0.00026 -0.00029 -0.00028 -0.00025 -0.00029 -0.00027 -0.00025 -0.00028 -0.00027 -0.00042 -0.00043 -0.00042 -0.00044 -0.00045 -0.00044 -0.00039 -0.00039 -0.00038 -0.00005 -0.00005 -0.00007 -0.00006 -0.00006 -0.00008 -0.00001 -0.00001 -0.00003 -0.00008 -0.00006 -0.00006 -0.00010 -0.00008 -0.00007 -0.00006 -0.00005 -0.00004 0.00009 0.00011 0.00012 0.00012 0.00014 0.00016 0.00011 0.00013 0.00015 -0.00040 -0.00040 -0.00038 -0.00040 -0.00040 -0.00039 -0.00026 -0.00026 -0.00024 -0.00041 -0.00043 -0.00046 -0.00025 -0.00026 -0.00030 -0.00034 -0.00035 -0.00038 2.66529 2.83975 2.38929 2.80669 2.80714 2.80843 2.80303 2.80721 2.80542 2.78817 2.78762 2.60624 2.92070 2.09157 2.11344 2.91284 2.11758 2.08982 2.90999 2.11770 2.08636 2.10921 2.08845 2.09626 2.07730 2.08205 2.09555 2.91753 2.09253 2.11739 2.91644 2.09110 2.11799 2.92133 2.09307 2.09565 2.92160 2.09270 2.09639 2.91768 2.09703 2.09665 2.91754 2.09695 2.09678 2.09057 2.08929 2.09100 2.09051 2.08921 2.09092 2.89309 2.90212 2.08970 2.08524 2.08837 2.08749 2.08397 2.08963 2.08792 2.01695 1.95437 1.97151 1.92270 1.98080 1.98806 1.98502 2.00568 2.18418 2.09226 1.97295 1.87733 1.96300 1.89096 1.89285 1.86223 1.93395 1.94767 1.89578 1.90012 1.90196 1.88318 1.93056 1.94143 1.90785 1.90635 1.89356 1.88288 1.93638 1.96498 1.88847 1.89389 1.91525 1.86321 1.91898 1.90526 1.90297 1.89924 1.93537 1.90172 1.92314 1.88800 1.90768 1.94090 1.90246 1.90130 1.97374 1.88693 1.94515 1.89167 1.90951 1.85192 1.97037 1.88564 1.94834 1.89147 1.90896 1.85442 1.96791 1.89243 1.91809 1.92258 1.90469 1.85474 1.96907 1.89196 1.91776 1.92336 1.90325 1.85500 2.15593 1.94329 2.18396 1.96803 1.90824 1.90862 1.91030 1.91158 1.85356 1.96775 1.90855 1.90839 1.91125 1.91060 1.85380 1.93677 1.94668 1.93725 1.88200 1.87717 1.88117 1.93688 1.94642 1.93667 1.88216 1.87757 1.88139 1.83410 1.90793 1.86825 1.98863 1.94370 1.91559 1.93374 1.91853 1.93261 1.89375 1.89326 1.89091 1.92698 1.92061 1.92962 1.88858 1.90601 1.89117 0.03502 -3.11029 -2.72456 1.41760 -0.65620 -2.87094 -0.78421 1.26128 1.22930 -2.96715 -0.92166 3.03805 -1.12458 0.94932 -1.03548 1.08508 -3.12421 -3.04935 1.11196 -0.96544 1.03382 -1.08805 3.11773 -1.47087 0.65550 2.71041 2.50365 -1.65316 0.40175 2.59295 0.49836 -1.53041 -1.38010 2.80850 0.77972 -1.33992 2.85190 0.81909 2.63664 0.54527 -1.48754 -0.91967 1.16257 -3.04488 2.27195 -1.92899 0.14674 0.92214 3.04722 -1.16807 -2.26664 -0.14155 1.92635 -0.01989 3.11792 -3.10915 0.02866 3.00632 0.83891 -1.19093 0.92744 -1.23997 3.01338 -1.08758 3.02819 0.99836 0.95696 -1.12895 3.06275 -1.19133 3.00594 0.91446 3.04198 0.95606 -1.13542 -0.95745 -3.05083 1.13592 1.18498 -0.90840 -3.00484 -3.04995 1.13985 -0.95659 3.10231 -1.04724 0.97320 -1.08901 1.04463 3.06507 0.92303 3.05667 -1.20608 3.10648 -1.04164 0.97866 -1.08869 1.04637 3.06667 0.92590 3.06096 -1.20192 3.11999 0.99069 -1.03198 1.00340 -1.12590 3.13461 -1.02655 3.12733 1.10467 3.13818 -1.01444 1.00857 1.02084 -3.13178 -1.10877 -1.00902 1.12154 -3.13863 -1.04250 -3.14127 1.04388 1.08563 -1.01313 -3.11117 3.11114 1.01237 -1.08567 -1.04333 3.14100 1.04325 3.11082 1.01196 -1.08579 1.08504 -1.01382 -3.11156 1.02275 3.11569 -1.07880 3.11083 -1.07942 1.00928 -0.99409 1.09885 -3.09564 -1.08653 3.11307 1.02461 -3.13237 1.06723 -1.02124 0.95762 -1.12596 3.06875 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000007 0.004805 0.001439 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.054014e-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 R60 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 16 21 16 6 7 8 9 12 13 10 11 16 9 24 25 10 26 27 11 28 29 30 31 32 33 34 35 14 36 37 15 38 39 17 40 41 18 42 43 19 44 45 20 46 47 48 49 50 51 52 53 22 23 54 55 56 57 58 59 60 1.4105 1.5027 1.2643 1.4852 1.4855 1.4862 1.4832 1.4854 1.4845 1.4755 1.4751 1.3792 1.5456 1.1068 1.1184 1.5414 1.1206 1.1059 1.5399 1.1207 1.104 1.1161 1.1052 1.1093 1.0992 1.1018 1.1089 1.5439 1.1073 1.1205 1.5433 1.1066 1.1208 1.5459 1.1076 1.109 1.546 1.1074 1.1094 1.544 1.1097 1.1095 1.5439 1.1097 1.1096 1.1063 1.1056 1.1065 1.1062 1.1056 1.1065 1.531 1.5358 1.1058 1.1035 1.1051 1.1046 1.1028 1.1058 1.1049 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 16 6 6 7 9 9 12 10 10 11 3 3 3 9 9 24 3 3 3 10 10 26 3 3 3 11 11 28 4 4 4 6 6 30 5 5 5 7 7 32 5 5 5 8 8 34 4 4 4 14 14 36 4 4 4 15 15 38 12 12 12 17 17 40 13 13 13 18 18 42 1 1 2 14 14 14 19 19 44 15 15 15 20 20 46 17 17 17 48 48 49 18 18 18 51 51 52 1 1 1 22 22 23 21 21 21 55 55 56 21 21 21 58 58 59 1 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 21 7 8 8 12 13 13 11 16 16 9 24 25 24 25 25 10 26 27 26 27 27 11 28 29 28 29 29 6 30 31 30 31 31 7 32 33 32 33 33 8 34 35 34 35 35 14 36 37 36 37 37 15 38 39 38 39 39 17 40 41 40 41 41 18 42 43 42 43 43 2 5 5 19 44 45 44 45 45 20 46 47 46 47 47 48 49 50 49 50 50 51 52 53 52 53 53 22 23 54 23 54 54 55 56 57 56 57 57 58 59 60 59 60 60 115.5598 111.982 112.9584 110.1549 113.5078 113.9272 113.7503 114.9156 125.1482 119.8758 113.0413 107.5609 112.4753 108.3454 108.4494 106.6995 110.8101 111.5904 108.6209 108.8655 108.9769 107.8995 110.6108 111.2321 109.3113 109.2261 108.4979 107.8816 110.9521 112.586 108.2093 108.5079 109.7307 106.7483 109.9471 109.1601 109.0345 108.8199 110.8883 108.9625 110.1806 108.1725 109.3007 111.2064 109.0092 108.9398 113.0895 108.113 111.4503 108.3869 109.4006 106.1077 112.8942 108.0381 111.6336 108.3748 109.3723 106.2507 112.7543 108.4263 109.8965 110.1569 109.1302 106.2711 112.8235 108.3977 109.8768 110.2018 109.0472 106.286 123.5269 111.3458 125.1269 112.7599 109.3352 109.357 109.451 109.5246 106.2004 112.7427 109.3546 109.3426 109.5061 109.4692 106.2148 110.9684 111.536 110.995 107.832 107.5536 107.7845 110.9738 111.5221 110.9619 107.8411 107.5765 107.7966 105.097 109.3108 107.0446 113.9396 111.3657 109.7492 110.793 109.9207 110.7281 108.5063 108.4785 108.3428 110.4076 110.0344 110.563 108.2113 109.2068 108.3571 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 21 21 16 16 16 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 12 12 12 13 13 13 9 9 9 13 13 13 9 9 9 12 12 12 11 11 11 16 16 16 10 10 10 16 16 16 10 10 11 11 3 3 3 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 4 4 4 36 36 36 37 37 37 4 4 4 38 38 38 39 39 39 12 12 12 40 40 40 41 41 41 13 13 13 42 42 42 43 43 43 14 14 14 44 44 44 45 45 45 15 15 15 46 46 46 47 47 47 1 1 1 23 23 23 54 54 54 1 1 1 22 22 22 54 54 1 1 1 1 1 3 3 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 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 16 16 21 21 21 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 11 11 11 11 11 11 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 2 5 22 23 54 9 24 25 9 24 25 10 26 27 10 26 27 11 28 29 11 28 29 6 30 31 6 30 31 14 36 37 14 36 37 15 38 39 15 38 39 7 32 33 7 32 33 8 34 35 8 34 35 1 2 1 2 4 30 31 4 30 31 4 30 31 5 32 33 5 32 33 5 32 33 5 34 35 5 34 35 5 34 35 17 40 41 17 40 41 17 40 41 18 42 43 18 42 43 18 42 43 19 44 45 19 44 45 19 44 45 20 46 47 20 46 47 20 46 47 48 49 50 48 49 50 48 49 50 51 52 53 51 52 53 51 52 53 55 56 57 55 56 57 55 56 57 58 59 60 58 59 60 58 59 1.9945 -178.2232 -156.1646 81.1612 -37.65 -164.4579 -44.8968 72.3032 70.4749 -169.964 -52.7639 174.0697 -64.4356 54.3895 -59.3293 62.1654 -179.0094 -174.7014 63.7277 -55.2975 59.2468 -62.3241 178.6507 -84.2699 37.5616 155.2976 143.3925 -94.7759 22.9601 148.561 28.5459 -87.6956 -79.0158 160.9691 44.7276 -76.7614 163.4106 46.9384 151.0178 31.1898 -85.2824 -52.6948 66.6069 -174.4608 130.1496 -110.5487 8.3836 52.8486 174.6021 -66.9139 -129.8336 -8.08 110.404 -1.1277 178.6504 -178.1525 1.6256 172.2934 48.1082 -68.1808 53.1846 -71.0006 172.7105 -62.2681 173.5466 57.2577 54.8253 -64.6841 175.4799 -68.2585 172.232 52.3961 174.2919 54.7825 -65.0534 -54.8792 -174.8144 65.0597 67.8675 -52.0677 -172.1935 -174.7725 65.2923 -54.8335 177.7481 -60.0025 55.7607 -62.3935 59.8559 175.619 52.8858 175.1352 -69.1017 178.0032 -59.6651 56.089 -62.3628 59.9689 175.7231 53.0646 175.3963 -68.8496 178.7866 56.787 -59.104 57.5158 -64.4838 179.6252 -58.7947 179.2056 63.3147 179.8072 -58.1205 57.7906 58.4936 -179.4341 -63.523 -57.8122 64.2601 -179.8288 -59.7266 -179.978 59.8129 62.2078 -58.0436 -178.2527 178.2585 58.0071 -62.202 -59.7832 179.9596 59.7669 178.2299 57.9727 -62.22 62.162 -58.0952 -178.2879 58.6222 178.5391 -61.7884 178.2602 -61.8229 57.8496 -56.9427 62.9743 -177.3533 -62.2297 178.3905 58.732 -179.4573 61.1629 -58.4956 54.887 -64.4928 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.21149999999983 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0.08506 0.06134 0.14732 0.00659 -0.24944 -0.52883 -0.23130 0.08447 0.07708 -0.02163 0.14754 0.01693 -0.00016 0.03163 -0.00655 -0.03165 -0.00370 0.00562 -0.01615 -0.10390 0.00332 0.01991 -0.01049 -0.00809 0.00019 0.00097 -0.00267 -0.00083 0.00027 -0.00192 -0.00506 -0.00842 -0.00052 0.00005 0.00132 -0.00059 -0.00038 -0.00003 -0.00066 0.00018 -0.00013 -0.00264 0.00294 -0.00002 0.00011 -0.00026 0.00007 -0.00001 -0.00073 0.00062 -0.00017 0.00001 -0.00015 -0.00021 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00017 -0.00001 0.00001 0.00409 0.00000 0.00000 -0.00355 0.00316 0.00516 -0.00220 -0.00266 0.00076 -0.00001 -0.00045 0.00039 0.00249 0.00004 -0.00460 0.01531 0.00425 0.00382 0.00795 -0.00140 0.00941 -0.01158 -0.00535 0.00148 -0.00032 -0.03955 0.01070 -0.00119 -0.00404 0.01321 0.00887 0.00583 -0.01621 -0.00830 0.00187 -0.00205 0.00463 -0.01481 0.01320 -0.02159 -0.00618 0.01911 0.00434 0.00879 0.01984 -0.10542 0.09601 0.02655 -0.01248 0.01663 0.02926 0.01074 0.03639 0.02771 -0.03994 -0.06532 -0.03632 -0.01155 0.01939 0.00893 0.09274 -0.06606 -0.00783 -0.00505 0.00180 0.00077 0.02503 0.03534 -0.00749 0.00083 0.00048 -0.05879 0.18231 0.09638 -0.01198 -0.15306 -0.14206 -0.11532 -0.24682 -0.06324 -0.17160 -0.15461 0.03421 -0.30698 -0.16322 -0.66024 -0.23195 0.10987 0.36413 -0.00125 0.15499 -0.04451 -0.12335 0.47148 0.03610 0.25131 -0.01969 0.08941 0.05006 0.39825 0.37661 -0.25363 0.38322 0.28276 0.37002 -0.27438 -0.18401 0.11341 0.03209 -0.58369 -0.00551 -0.23096 -1.07790 0.02067 -0.10014 0.85365 -0.85355 0.12326 -0.59294 -0.89835 -0.00511 0.11548 -0.30037 -0.06841 0.16663 -0.03566 0.01157 0.04011 0.04308 -0.12052 -0.15502 -0.16401 -0.02817 0.31161 0.05064 0.03357 0.09282 0.16389 0.02255 -0.14906 0.23345 0.22932 -0.18749 0.17535 0.08162 0.30732 0.50229 0.12199 0.01878 -0.00478 0.05825 -0.05055 0.00363 -0.12130 -0.09998 0.14556 -0.07233 -0.00230 0.04423 0.14925 -0.04650 0.01754 -0.03705 -0.28672 0.03069 0.44639 -0.03592 -0.16999 0.33040 -0.29118 -0.20704 0.24551 -0.33863 -0.29748 -0.08218 0.20915 0.17206 -0.22014 -0.14398 0.12417 0.09520 -0.02569 0.02839 0.00495 0.01069 -0.02176 0.03924 -0.01284 -0.01714 0.03246 0.10523 0.08139 -0.17371 -0.55790 -0.13443 0.30968 -0.26462 -0.13840 0.35376 -0.56033 0.42584 -0.39146 0.09901 0.12655 -0.09400 0.08411 0.49450 0.17593 -0.13926 -0.01945 0.78817 0.37817 0.71357 -0.05310 -0.20244 0.04168 0.07690 -0.24013 0.43501 0.47443 1.28766 -0.11332 0.61440 0.05178 0.04264 0.02383 -0.05366 -0.10983 0.66669 -0.07383 -0.30637 -0.53624 0.12055 -0.60372 0.48928 0.83993 -0.53484 -0.17795 -0.85573 0.01987 0.01208 -0.04135 -0.06141 -0.04280 -0.00230 0.10400 0.25615 0.01956 -0.26879 -0.14102 -0.03392 -0.18250 -0.00789 0.01314 0.00062 -0.07785 0.13417 -0.07570 0.04004 -0.17396 0.11473 0.00421 -0.08177 0.04631 0.04089 -0.00112 0.00117 0.01406 0.00693 -0.00114 0.02323 0.07203 0.12426 0.00779 -0.00093 -0.02864 0.00820 0.00499 -0.00015 0.01941 -0.00086 0.00038 -0.01327 -0.01048 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 59 H 1S 2S 60 H 1S 2S 1 -1.4680 -1.9905 0.2011 2.4814 -141.2644 -145.5539 -144.7386 -11.9422 7.3756 -1.2065 2.5879 -1.7016 -0.8863 -11.9422 7.3756 -1.2065 86.0493 -13.9231 19.0438 -0.1271 -53.9378 33.6336 32.4552 2.2252 -5.2008 -3.5654 -14734.3139 -3726.4830 -1190.3265 -355.5206 418.8950 -75.8537 -16.8660 162.4455 -5.1271 -3317.6390 -2736.1814 -819.0460 8.9951 54.3098 -16.9598 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.21149999999983 AuxInfo=1/0/N:19,20,22,23,17,18,14,15,12,13,9,6,7,8,10,11,21,16,4,3,5,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)/CRV:18.3,22.1/rA:60OO1NNNCCCCCCCCCCC3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s4s6;s5s7;s5s8;s4;s4;s12;s13;s1s2s5;s14;s15;s17;s18;s1;s21;s21;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3432040 0.0741769 0.0644640 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= 284 284 285 286 286 MxSgAt= 60 MxSgA2= 60. 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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= 22578 NPrTT= 111279 LenC2= 16999 LenP2D= 50181. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 2.34D-03 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 279 280 280 280 280 MxSgAt= 60 MxSgA2= 60. 1 Closed 1 0 1 -1020.84512045159 -1020.93447247002 -0.089352018435 -1021.27664240994 -0.342169939917 -1020.03459132863 1.242051081311 -1021.28156477371 -1.246973445081 -1021.41939260353 -0.137827829821 -1021.42032551464 -0.000932911105 -1021.42060709049 -0.000281575852 -1021.42065125629 -0.000044165802 -1021.42054652100 0.000104735288 -1021.42055254069 -0.000006019687 -1021.42054981028 0.000002730406 -1021.42055366308 -0.000003852794 -1021.42055377224 -0.000000109167 -1021.42055377429 -0.000000002045 -1021.42055377446 -0.000000000171 -1021.42055377446 0.000000000001 -1021.42055377 17 1.016582528606e+03 -6.389974742242e+03 2.345771504185e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299566 IEndB= 299566 NGot= 402653184 MDV= 402462979 LenX= 402462979 LenY= 402370122 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -5.77559114e-01 -7.83107893e-01 7.91350044e-02 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 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001392763 -0.015909132 -0.002918013 0.012236383 0.061655218 0.018536466 0.004560972 -0.005204174 0.018169493 -0.006168663 0.002100636 -0.020884296 -0.008530356 0.000823386 0.018908985 0.001834922 0.002067869 -0.016352487 -0.003547727 0.001253675 -0.011635574 -0.005196468 -0.002650328 -0.010949983 -0.002278290 -0.000609507 0.013765966 0.007913494 -0.008550320 -0.008918799 0.005851900 0.008033624 -0.010532619 0.006810521 0.004423621 0.013687146 0.005378197 -0.006745630 0.013062391 0.002356493 -0.002770190 -0.003465167 -0.005164148 -0.001772729 -0.001311235 -0.017206422 -0.040993001 -0.033331887 -0.001498109 -0.000599394 -0.000509562 -0.000220572 0.001488510 -0.000576458 -0.002738078 -0.005188560 0.000462319 -0.002931985 0.005037310 0.001275544 0.000189445 -0.002542430 -0.003679761 0.007346418 -0.003881747 -0.000700179 -0.002156583 0.009803774 0.007335589 0.001703536 0.002972921 -0.002892597 0.000825473 0.002929747 0.000896835 0.001496195 0.002709794 0.004045333 0.001111058 0.003048009 -0.000196627 0.001904930 -0.002470148 0.004212345 0.004175857 -0.001930726 0.000106883 -0.000248210 -0.002888917 -0.000363192 -0.001978431 -0.004206613 0.002014366 -0.001952502 0.000738809 0.005785233 -0.005123478 0.007345395 -0.001302010 -0.000469820 -0.008074743 0.000293209 -0.001247232 -0.000286682 0.005828421 -0.002106121 0.002309667 0.001711031 -0.002539490 0.001977417 -0.003741236 0.004590351 0.002146423 -0.000476105 0.001055353 0.001096923 -0.004877315 0.001797691 -0.000717218 -0.002167717 -0.001651566 -0.001035177 -0.001391342 -0.002147901 -0.001432668 -0.001324578 -0.000030446 0.001798880 -0.001686341 0.001462178 0.000109278 0.000225231 -0.000695097 0.000728980 -0.000999529 0.000451915 0.000143353 -0.001388123 -0.000259277 -0.001262783 0.000561412 0.004114018 -0.000085179 0.005188324 -0.002904136 -0.006397336 -0.000798840 -0.004970978 0.004579757 0.000517195 0.000538269 -0.002819676 0.005912576 -0.004310762 0.005512662 0.000369606 0.005961033 0.002057573 -0.002574560 -0.000846367 -0.003323398 0.004155746 0.001533697 0.001267550 -0.003900541 0.005282436 0.000624980 0.003816162 -0.004278275 -0.001322427 0.003018872 0.000343929 0.001779552 -0.000831141 0.006107412 -0.000379220 0.003551860 -0.002143822 -0.006515237 -0.000736724 0.061655218 0.008166238 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1021.43723795757 -1021.43725924929 -0.000021291714 -1021.43725911601 0.000000133281 -1021.43725930500 -0.000000188993 -1021.43725932764 -0.000000022644 -1021.43725933040 -0.000000002751 -1021.43725933053 -0.000000000136 -1021.43725933054 -0.000000000010 -1021.43725933 8 1.016149142665e+03 -6.306695667579e+03 2.304337213506e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299566 IEndB= 299566 NGot= 402653184 MDV= 402462979 LenX= 402462979 LenY= 402370122 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 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 -18.782982 -18.727677 -14.025229 -13.990971 -13.980631 -10.027665 -9.952994 -9.928213 -9.926489 -9.922174 -9.920837 -9.913157 -9.912828 -9.912568 -9.911991 -9.889610 -9.889209 -9.886068 -9.883691 -9.883605 -9.880982 -9.879984 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1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 59 H 1S 2S 60 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S|60 H 1S|2S 1.13238 0.85933 0.94476 0.90974 1.02924 1.14815 1.24247 0.24930 0.36427 0.44812 1.13250 0.85922 0.96903 0.85964 1.22788 1.04545 1.11382 0.41822 0.26538 0.42394 1.15942 0.83087 0.83082 0.75916 0.89882 0.91688 1.19020 0.06831 0.04326 0.38351 1.15934 0.83094 0.82115 0.77288 0.89758 0.90025 1.22329 0.04564 0.03744 0.41697 1.15913 0.83118 0.81626 0.67875 0.97161 0.96184 1.16354 0.11908 0.07481 0.36953 1.17437 0.81411 0.73550 0.61776 0.79536 0.93519 0.89149 0.02746 0.18884 0.17469 1.17434 0.81418 0.73239 0.62105 0.85236 0.88477 0.89398 0.05563 0.14848 0.17039 1.17432 0.81418 0.73170 0.62697 0.89221 0.81801 0.92607 0.06713 0.08782 0.18667 1.17434 0.81415 0.73169 0.64266 0.80255 0.92996 0.89777 0.03556 0.18780 0.17938 1.17429 0.81419 0.73168 0.64308 0.90759 0.79068 0.94709 0.09241 0.09641 0.19411 1.17429 0.81419 0.73079 0.64572 0.84706 0.88872 0.91025 0.06686 0.15039 0.17655 1.17436 0.81417 0.73234 0.63705 0.91228 0.81873 0.89085 0.14211 0.07615 0.16814 1.17436 0.81418 0.73200 0.63675 0.87216 0.84368 0.90690 0.15354 0.06056 0.17336 1.17432 0.81421 0.72744 0.60140 0.89660 0.87290 0.88366 0.13527 0.10367 0.14331 1.17432 0.81420 0.72737 0.60351 0.89113 0.87001 0.89215 0.15881 0.06588 0.15908 1.17450 0.81437 0.79720 0.13662 0.84572 0.83437 0.79398 0.07522 0.07774 0.13985 1.17430 0.81431 0.72384 0.60654 0.89309 0.87359 0.88391 0.12954 0.10909 0.13247 1.17430 0.81430 0.72377 0.60709 0.89405 0.86580 0.89072 0.16207 0.07421 0.13446 1.17426 0.81436 0.72505 0.68476 0.89938 0.90837 0.89111 0.19958 0.21315 0.18442 1.17426 0.81436 0.72506 0.68473 0.91476 0.89198 0.89226 0.22627 0.18260 0.18751 1.17451 0.81409 0.75123 0.52575 0.68356 0.92945 0.90662 0.02950 0.05160 0.07752 1.17424 0.81431 0.72667 0.68921 0.90735 0.87781 0.93051 0.19041 0.14663 0.23274 1.17424 0.81434 0.72741 0.68034 0.92463 0.92901 0.86261 0.21938 0.22720 0.12651 0.51696 0.27687 0.51015 0.29167 0.50966 0.30454 0.51527 0.27250 0.50914 0.30101 0.51709 0.27574 0.51185 0.27737 0.51966 0.27225 0.51187 0.27308 0.50935 0.23977 0.50717 0.24060 0.51196 0.26802 0.51755 0.28197 0.51286 0.30312 0.51763 0.28059 0.51292 0.30506 0.51215 0.28247 0.51473 0.29829 0.51205 0.27912 0.51492 0.30090 0.51397 0.29545 0.51383 0.29401 0.51379 0.29546 0.51395 0.29429 0.51088 0.27731 0.51135 0.27351 0.51086 0.27935 0.51085 0.27699 0.51135 0.27340 0.51087 0.27967 0.51298 0.25447 0.50947 0.25923 0.50833 0.28475 0.50898 0.27278 0.50824 0.23494 0.50832 0.28321 0.50863 0.27816 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 O O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.327765 -0.315098 -0.081246 -0.105476 -0.145729 -0.354777 -0.347565 -0.325091 -0.395852 -0.391536 -0.404815 -0.366183 -0.367492 -0.352786 -0.356449 0.310427 -0.340681 -0.340780 -0.694455 -0.693797 0.056174 -0.689889 -0.685659 0.206162 0.198172 0.185804 0.212228 0.189848 0.207171 0.210787 0.208092 0.215056 0.250878 0.252229 0.220017 0.200488 0.184025 0.201778 0.182021 0.205386 0.186983 0.208825 0.184179 0.190583 0.192155 0.190755 0.191765 0.211816 0.215137 0.209789 0.212157 0.215248 0.209459 0.232556 0.231297 0.206928 0.218235 0.256827 0.208471 0.213212 0.00000 -6.76732373e-01 -7.47142170e-01 1.14405633e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7201 -1.8990 0.2908 2.5787 -140.6817 -145.6824 -145.3585 -12.2478 7.4528 -0.0576 3.2259 -1.7749 -1.4510 -12.2478 7.4528 -0.0576 104.2959 -4.5575 3.5848 -7.3888 -55.3746 30.3509 29.9519 4.7485 -1.1026 4.7376 -16846.5357 -3753.9639 -836.7213 -348.3118 314.2405 -36.3438 -106.0123 10.4501 -105.9956 -3764.6855 -3123.4277 -772.8131 27.4183 39.3958 -1.5445 0 -1021.4372593 3.882E-9 1.366E-5 2.3983485,-1.3195638,-1.0787848,-9.1059215,5.5409461,-0.0428522 C01 [X(C18H37N3O2)] -0.6767324 -0.7471422 0.1144056 @ -0.000017599 -0.000004868 -0.000009793 0.000011376 0.000004220 0.000021818 0.000046144 0.000014594 0.000020480 0.000024800 -0.000005285 0.000060834 0.000001706 -0.000025593 0.000011500 -0.000009800 -0.000010678 0.000006782 -0.000026605 0.000007405 -0.000006043 -0.000034679 -0.000020481 -0.000008600 0.000018667 0.000019459 -0.000021472 0.000002410 0.000038938 0.000000273 0.000020496 -0.000004927 0.000029918 -0.000019269 -0.000018218 -0.000035459 -0.000017467 0.000027879 -0.000022875 0.000004068 -0.000012555 -0.000005658 -0.000000918 -0.000000876 -0.000001078 0.000010122 -0.000018555 -0.000046537 -0.000008661 -0.000004871 0.000005147 0.000001055 0.000005883 0.000024739 0.000014217 0.000013764 -0.000020329 0.000003819 -0.000022579 -0.000003584 -0.000012811 0.000017855 0.000034760 -0.000023957 0.000030826 -0.000005638 0.000024803 -0.000016617 -0.000019260 -0.000005136 0.000000623 -0.000003515 0.000011435 -0.000004109 -0.000001117 -0.000004582 -0.000005115 -0.000005445 0.000005780 -0.000001544 -0.000007197 -0.000001162 0.000002737 0.000000403 0.000006093 0.000010044 -0.000001604 -0.000001207 -0.000004926 -0.000013341 -0.000018083 -0.000000746 0.000018850 -0.000003850 -0.000004523 -0.000011336 0.000003708 -0.000004601 -0.000002836 -0.000004085 0.000009494 -0.000004139 -0.000008618 0.000012740 -0.000001905 -0.000005399 0.000009352 -0.000007536 0.000007807 0.000007402 0.000003767 0.000000415 0.000001356 0.000003295 0.000001442 0.000000836 0.000005248 -0.000002468 -0.000003080 0.000002433 0.000001579 0.000007362 -0.000003017 0.000003403 0.000001759 0.000011257 0.000003542 -0.000005992 0.000010371 0.000004077 0.000003680 -0.000011628 -0.000001579 0.000004329 -0.000005927 0.000003566 0.000000736 0.000007363 -0.000002333 -0.000001018 0.000007042 0.000001500 -0.000005660 -0.000006596 -0.000002895 -0.000003681 -0.000011599 -0.000003472 -0.000002527 -0.000005027 -0.000000868 -0.000004897 0.000016454 -0.000003271 -0.000000263 0.000014183 0.000000812 -0.000000567 0.000012596 0.000005396 0.000004093 -0.000006621 0.000000798 -0.000006850 -0.000009718 -0.000002536 -0.000006013 -0.000010134 0.000001292 -0.000009482 -0.000003700 0.000006291 -0.000001692 0.000004731 -0.000006026 0.000000953 0.000005207 -0.000003282 -0.000014930 0.000000814 290.21149999999983 AuxInfo=1/0/N:19,20,22,23,17,18,14,15,12,13,9,6,7,8,10,11,21,16,4,3,5,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)/CRV:18.3,22.1/rA:60OO1NNNCCCCCCCCCCC3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s4s6;s5s7;s5s8;s4;s4;s12;s13;s1s2s5;s14;s15;s17;s18;s1;s21;s21;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000212413 EM64L-G09RevD.01 18-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 174 C1[X(C18H37N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 290.21149999999983 0 1 AuxInfo=1/0/N:19,20,22,23,17,18,14,15,12,13,9,6,7,8,10,11,21,16,4,3,5,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)/CRV:18.3,22.1/rA:60OO1NNNCCCCCCCCCCC3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s4s6;s5s7;s5s8;s4;s4;s12;s13;s1s2s5;s14;s15;s17;s18;s1;s21;s21;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19972.inp" -scrdir="/scratch/" chk=000212413-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000212413 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000219 0.000045 0.070814 0.022333 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.681732e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1964.7720526199 304 700 304 91 91 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 60 60 60 1.00e+00 60 T C18H37N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.21149999999983 AuxInfo=1/0/N:19,20,22,23,17,18,14,15,12,13,9,6,7,8,10,11,21,16,4,3,5,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)/CRV:18.3,22.1/rA:60OO1NNNCCCCCCCCCCC3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s4s6;s5s7;s5s8;s4;s4;s12;s13;s1s2s5;s14;s15;s17;s18;s1;s21;s21;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3432040 0.0741769 0.0644640 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= 22578 NPrTT= 111279 LenC2= 16999 LenP2D= 50181. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 2.34D-03 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 278 278 278 279 280 MxSgAt= 60 MxSgA2= 60. 1 Closed 1 0 1 -1020.87168023792 -1021.06546877859 -0.193788540667 -1021.22931940062 -0.163850622037 -1019.90620446640 1.323114934227 -1021.30331899045 -1.397114524053 -1021.43010120310 -0.126782212651 -1021.43652686195 -0.006425658849 -1021.43725875954 -0.000731897585 -1021.43733731119 -0.000078551651 -1021.43714586662 0.000191444568 -1021.43714404121 0.000001825408 -1021.43714840191 -0.000004360699 -1021.43715281833 -0.000004416423 -1021.43715327760 -0.000000459270 -1021.43715328656 -0.000000008961 -1021.43715328675 -0.000000000182 -1021.43715328680 -0.000000000057 -1021.43715329 17 1.016149626438e+03 -6.306696529447e+03 2.304337697103e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 300082 IEndB= 300082 NGot= 402653184 MDV= 402462463 LenX= 402462463 LenY= 402369606 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= 60. Will process 61 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111111 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= 402652276 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 72. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 850000000 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 72 NMatS0= 72 NMatT0= 0 NMatD0= 72 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 There are 183 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 183 vectors produced by pass 0 Test12= 1.94D-14 1.00D-09 XBig12= 2.25D+02 6.14D+00. AX will form 72 AO Fock derivatives at one time. 180 vectors produced by pass 1 Test12= 1.94D-14 1.00D-09 XBig12= 6.13D+01 2.68D+00. 180 vectors produced by pass 2 Test12= 1.94D-14 1.00D-09 XBig12= 1.23D-01 2.54D-02. 179 vectors produced by pass 3 Test12= 1.94D-14 1.00D-09 XBig12= 3.12D-05 3.87D-04. 83 vectors produced by pass 4 Test12= 1.94D-14 1.00D-09 XBig12= 1.79D-09 5.10D-06. 6 vectors produced by pass 5 Test12= 1.94D-14 1.00D-09 XBig12= 8.76D-14 4.13D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 811 with 183 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 229.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 280.291 2.868 226.450 7.684 -2.056 182.096 369.626 13.368 358.092 14.266 -8.295 305.143 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6720S 2017-11-18T16:00:18.000+01:00 -18.78298 -18.72767 -14.02523 -13.99096 -13.98059 -10.02766 -9.95299 -9.92821 -9.92648 -9.92217 -9.92083 -9.91315 -9.91282 -9.91257 -9.91198 -9.88961 -9.88921 -9.88606 -9.88369 -9.88360 -9.88099 -9.87998 -9.87939 -0.98837 -0.90696 -0.86816 -0.83443 -0.82345 -0.71487 -0.71384 -0.70749 -0.69803 -0.67983 -0.65229 -0.64305 -0.62027 -0.61140 -0.59137 -0.56670 -0.56589 -0.54395 -0.52126 -0.51564 -0.51312 -0.50103 -0.48224 -0.47384 -0.43356 -0.42927 -0.42327 -0.41843 -0.41532 -0.41208 -0.40606 -0.40434 -0.39339 -0.39100 -0.38293 -0.38085 -0.37332 -0.36749 -0.36113 -0.35545 -0.35035 -0.34921 -0.34564 -0.34175 -0.33686 -0.33402 -0.32793 -0.32329 -0.31959 -0.31457 -0.31129 -0.30765 -0.30504 -0.30397 -0.29973 -0.29081 -0.28861 -0.28727 -0.28216 -0.27841 -0.27778 -0.27104 -0.27029 -0.23398 -0.21161 -0.19819 -0.16770 -0.15366 0.00709 0.05887 0.07449 0.07692 0.08182 0.08701 0.08749 0.09114 0.09661 0.09977 0.10216 0.10414 0.11103 0.11294 0.11778 0.11985 0.12191 0.12640 0.13685 0.13950 0.14200 0.14570 0.15050 0.15390 0.15537 0.15695 0.15803 0.15975 0.16235 0.16321 0.16722 0.17202 0.17400 0.17591 0.17823 0.17954 0.18087 0.18186 0.18310 0.18834 0.18977 0.19231 0.19448 0.19874 0.20185 0.20409 0.20674 0.21250 0.21305 0.21643 0.21848 0.22635 0.22817 0.23423 0.24198 0.24454 0.24910 0.25266 0.26018 0.26273 0.27023 0.27605 0.27806 0.27872 0.28164 0.28480 0.28521 0.29092 0.29596 0.30571 0.30978 0.31629 0.31887 0.32094 0.32705 0.33147 0.33385 0.33971 0.34379 0.34698 0.34847 0.35513 0.36023 0.37052 0.37404 0.37983 0.38575 0.39250 0.39650 0.40469 0.41404 0.41976 0.42703 0.44014 0.44300 0.45113 0.45433 0.46044 0.46951 0.47176 0.47734 0.48431 0.49605 0.49941 0.50230 0.50878 0.51583 0.52778 0.53693 0.53996 0.56849 0.57872 0.60473 0.61531 0.64456 0.66798 0.69442 0.70605 0.72972 0.75807 0.78247 0.79876 0.82346 0.82873 0.83832 0.85212 0.85580 0.86224 0.86990 0.87906 0.88574 0.89184 0.90182 0.90976 0.92775 0.93938 0.94593 0.95297 0.95890 0.96881 0.97634 0.98622 0.99142 0.99776 1.00261 1.01143 1.02905 1.03326 1.03927 1.04150 1.04932 1.06549 1.07361 1.07794 1.08335 1.08625 1.09571 1.10049 1.10545 1.10801 1.11121 1.11454 1.12352 1.13101 1.14103 1.14919 1.15610 1.17396 1.18088 1.18305 1.19295 1.20448 1.21601 1.23331 1.23661 1.25861 1.26890 1.28401 1.29732 1.32131 1.35888 1.39882 1.44881 1.47995 1.49078 1.50545 1.56961 1.60327 1.69785 1.76189 22.38072 22.48418 22.49178 22.50914 22.52151 22.56637 22.57142 22.59524 22.61002 22.61724 22.63203 22.63646 22.64800 22.65327 22.66097 22.67048 22.68178 22.68567 31.51032 31.54375 31.57096 41.54198 41.57029 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 O O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.327770 -0.315128 -0.081312 -0.105429 -0.145785 -0.354600 -0.347532 -0.325090 -0.395851 -0.391534 -0.404658 -0.366375 -0.367501 -0.352649 -0.356369 0.310469 -0.340498 -0.340683 -0.694538 -0.693852 0.056200 -0.689776 -0.685741 0.206123 0.198117 0.185810 0.212214 0.189788 0.207173 0.210762 0.208075 0.215033 0.250899 0.252189 0.219978 0.200531 0.184039 0.201763 0.182037 0.205320 0.186961 0.208792 0.184146 0.190548 0.192116 0.190725 0.191736 0.211832 0.215135 0.209798 0.212167 0.215260 0.209467 0.232541 0.231273 0.206896 0.218200 0.256849 0.208485 0.213225 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 O O N N N C C C C C C C C C C C C C C C C C C -0.327770 -0.315128 -0.081312 -0.105429 -0.145785 0.049640 0.050492 0.071871 0.022985 0.074398 0.067509 0.018196 0.016299 0.039631 0.036569 0.310469 0.042165 0.041778 -0.057773 -0.056957 0.288741 -0.033408 -0.007182 0.00000 -6.76005105e-01 -7.39224635e-01 1.61209273e-01 2.80291022e+02 2.86761495e+00 2.26450383e+02 7.68414690e+00 -2.05609418e+00 1.82095971e+02 -14.2121 -10.6717 -4.2381 -1.5857 -0.0011 -0.0009 0.0010 10.5031 16.6072 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -9.5722 10.1260 16.1364 27.2825 34.1462 45.1941 49.2606 51.3681 62.2766 72.3713 89.3280 95.5835 107.2175 111.2727 120.3866 148.8208 166.9672 182.2575 193.3745 206.7446 209.9644 227.1535 230.7819 246.2791 259.8051 270.5924 277.7070 296.6585 306.0592 325.2070 347.8905 371.1181 386.6730 405.8336 412.3903 441.3668 442.5251 470.2560 485.1633 507.1872 525.4922 580.4223 632.0301 690.6414 729.3852 731.1074 760.0267 770.6941 784.2909 790.7436 793.3661 803.5391 834.7072 845.3310 896.8641 898.9403 901.5070 924.5024 924.7163 927.3119 939.7177 945.7560 985.2555 998.0600 1002.5621 1022.7991 1049.1133 1052.0159 1057.6839 1062.9318 1072.8950 1077.5380 1084.9788 1094.5276 1103.1242 1106.7327 1111.6855 1120.1677 1135.4603 1142.8076 1155.1149 1171.9054 1180.0494 1191.1316 1196.4475 1210.2272 1222.6078 1230.9624 1236.8409 1244.9527 1266.6461 1268.4097 1274.3896 1282.0591 1282.6317 1283.9146 1287.8590 1297.6961 1303.5880 1316.7807 1326.9721 1333.9621 1337.6467 1342.6455 1343.1689 1349.6798 1364.4593 1368.5614 1372.3462 1375.3438 1377.3218 1386.9186 1390.2822 1393.0690 1394.3641 1412.0582 1452.0993 1456.6352 1460.1461 1461.4925 1463.4931 1463.7149 1464.1613 1466.3445 1470.1768 1470.6881 1471.8495 1473.1896 1476.5059 1476.5388 1478.7115 1480.8608 1483.6563 1487.8186 1488.6792 1489.6421 1633.4839 2842.4338 2848.1485 2852.0453 2855.3793 2877.2415 2900.7055 2960.8053 2961.2197 2971.5061 2971.6394 2973.3326 2974.8204 2975.4805 2978.4821 2986.3785 2990.6013 3002.2575 3002.7758 3012.2551 3014.2962 3017.5279 3028.7347 3031.8719 3038.6221 3043.3763 3044.6048 3052.3071 3068.6624 3069.2924 3071.3208 3071.7143 3080.7248 3091.0387 3093.6685 3096.4952 3103.9443 3117.5151 3.7012 3.9496 3.5278 3.1255 3.5155 2.6707 1.7070 2.1364 2.4415 3.2861 4.1284 2.7717 2.3630 4.7407 3.5125 2.8049 2.4940 3.3157 1.0983 2.0207 2.1849 1.1612 1.1234 1.1628 2.8841 2.4390 2.7903 2.8012 2.4008 2.8228 3.1235 2.9807 3.4867 2.5028 2.5447 2.7917 2.9458 2.7660 2.9311 3.0956 3.6288 3.7416 2.3174 11.2276 1.0777 1.0742 3.7558 3.7502 1.3053 1.2145 1.1865 3.5566 2.2072 2.2927 1.7401 1.7481 2.5388 1.2310 1.2504 1.2469 1.3622 2.1767 3.4998 2.5971 3.0721 3.2166 1.9180 2.5758 2.3153 2.5455 2.3858 2.2569 2.3644 2.2276 2.1705 1.8259 2.2893 2.4150 2.4513 2.2541 2.0384 2.0399 1.9438 1.9916 1.1069 1.8947 1.5028 1.9068 1.5401 1.4298 1.3308 1.3162 1.5243 1.0822 1.3360 1.0872 1.1745 1.2928 1.2940 1.3901 1.3253 1.2819 1.3186 1.5111 1.5335 1.3570 1.3710 1.4016 1.4023 1.4134 1.2671 1.2255 1.2299 1.4107 1.2362 2.7923 1.0823 1.0532 1.0811 1.0786 1.0708 1.0722 1.0590 1.0876 1.0803 1.0783 1.0856 1.0517 1.0424 1.0431 1.0785 1.0673 1.0780 1.0488 1.0874 1.0885 9.6779 1.0712 1.0714 1.0709 1.0702 1.0693 1.0695 1.0588 1.0589 1.0421 1.0508 1.0444 1.0581 1.0686 1.0682 1.0356 1.0359 1.0967 1.0969 1.0886 1.0874 1.0891 1.0865 1.0894 1.0954 1.0991 1.1004 1.0887 1.1006 1.1006 1.0995 1.0994 1.0993 1.0986 1.0948 1.1003 1.1005 1.0930 0.0002 0.0002 0.0005 0.0014 0.0024 0.0032 0.0024 0.0033 0.0056 0.0101 0.0194 0.0149 0.0160 0.0346 0.0300 0.0366 0.0410 0.0649 0.0242 0.0509 0.0568 0.0353 0.0353 0.0416 0.1147 0.1052 0.1268 0.1452 0.1325 0.1759 0.2227 0.2419 0.3071 0.2429 0.2550 0.3204 0.3399 0.3604 0.4065 0.4692 0.5904 0.7427 0.5454 3.1553 0.3378 0.3383 1.2782 1.3124 0.4730 0.4474 0.4400 1.3530 0.9061 0.9653 0.8246 0.8323 1.2157 0.6199 0.6300 0.6317 0.7087 1.1471 2.0016 1.5242 1.8193 1.9826 1.2438 1.6796 1.5261 1.6945 1.6181 1.5439 1.6399 1.5723 1.5562 1.3177 1.6669 1.7854 1.8621 1.7345 1.6024 1.6506 1.5948 1.6648 0.9336 1.6350 1.3235 1.7023 1.3881 1.3056 1.2580 1.2476 1.4586 1.0481 1.2950 1.0559 1.1478 1.2827 1.2956 1.4201 1.3750 1.3440 1.3901 1.6049 1.6300 1.4564 1.5039 1.5467 1.5561 1.5752 1.4163 1.3889 1.4006 1.6130 1.4160 3.2804 1.3446 1.3166 1.3580 1.3574 1.3513 1.3534 1.3376 1.3778 1.3757 1.3741 1.3857 1.3448 1.3390 1.3399 1.3895 1.3789 1.3980 1.3679 1.4198 1.4231 15.2146 5.0990 5.1207 5.1321 5.1409 5.2154 5.3021 5.4687 5.4706 5.4215 5.4670 5.4402 5.5168 5.5744 5.5831 5.4417 5.4584 5.8241 5.8271 5.8199 5.8213 5.8427 5.8720 5.9001 5.9591 5.9976 6.0099 5.9762 6.1064 6.1087 6.1107 6.1117 6.1473 6.1844 6.1735 6.2159 6.2467 6.2590 0.5281 0.0172 0.0346 0.0176 0.0156 0.1631 0.2222 0.1633 0.7019 1.1610 2.7547 0.2336 0.1491 0.6840 0.1704 0.6722 0.5444 0.2997 0.4215 6.9382 3.7426 0.2159 0.0126 0.7420 1.9301 0.9205 1.7790 1.3970 6.9028 4.9431 1.6581 7.0957 9.3365 1.5405 0.4078 1.9293 10.5577 1.8258 4.2181 2.6253 5.7912 1.3401 1.1325 16.5830 9.0381 8.4714 4.6043 12.3851 1.4598 0.3160 0.9995 24.7861 2.6453 3.9300 13.4135 7.7170 18.9402 4.7281 7.0038 3.1756 0.1470 3.5887 73.3320 88.2037 21.0297 6.2512 1.6119 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