Gaussian 09 GINC-KIMIK2025 CBGUSER 000247951 EM64L-G09RevD.01 28-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 352.26429999999976 0 1 AuxInfo=1/0/N:8,9,18,20,19,21,24,26,25,27,10,12,11,13,16,17,22,23,14,15,28,2,4,3,5,6,7,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,13)(12,14)(15,16)(17,18)(19,20)(22,24)(23,25)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,25.2,28.1/rA:52O1NNN2N2NNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s2s8;s3s9;s4s8;s5s9;s2s4;s3s5;s14;s15;s16;s17;s16;s17;s6;s7;s18s22;s19s23;s20s22;s21s23;s1s6s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s2;s3;s18;s19;s20;s21;s24;s25;s26;s27;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22375.inp" -scrdir="/scratch/" chk=000247951.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 000247951 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 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 8 9 9 9 9 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 26 27 28 10 14 41 11 15 42 12 14 13 15 22 28 51 23 28 52 10 12 29 30 11 13 31 32 33 34 35 36 37 38 39 40 16 17 18 20 19 21 24 43 25 44 26 45 27 46 24 26 25 27 47 48 49 50 1.2148 1.4917 1.4366 1.0202 1.4917 1.4366 1.0202 1.4717 1.2991 1.4717 1.2991 1.432 1.4215 1.0207 1.432 1.4215 1.0207 1.5364 1.5387 1.1039 1.1093 1.5364 1.5387 1.1093 1.1039 1.1122 1.1125 1.1122 1.1125 1.1136 1.1148 1.1136 1.1148 1.4887 1.4887 1.4033 1.4031 1.4033 1.4031 1.394 1.093 1.394 1.093 1.3931 1.0922 1.3931 1.0922 1.4048 1.4124 1.4048 1.4124 1.0959 1.0959 1.0865 1.0865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 14 11 11 15 12 13 22 22 28 23 23 28 10 10 10 12 12 29 11 11 11 13 13 31 2 2 2 8 8 33 3 3 3 9 9 35 4 4 4 8 8 37 5 5 5 9 9 39 2 2 4 3 3 5 14 14 18 15 15 19 16 16 24 17 17 25 16 16 26 17 17 27 6 6 24 7 7 25 18 18 22 19 19 23 20 20 22 21 21 23 1 1 6 2 2 2 3 3 3 4 5 6 6 6 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 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 28 28 28 14 41 41 15 42 42 14 15 28 51 51 28 52 52 12 29 30 29 30 30 13 31 32 31 32 32 8 33 34 33 34 34 9 35 36 35 36 36 8 37 38 37 38 38 9 39 40 39 40 40 4 16 16 5 17 17 18 20 20 19 21 21 24 43 43 25 44 44 26 45 45 27 46 46 24 26 26 25 27 27 22 47 47 23 48 48 22 49 49 23 50 50 6 7 7 115.4127 113.2463 115.25 115.4125 113.2459 115.2497 120.4675 120.4677 124.7302 115.5614 119.7007 124.7308 115.5612 119.7004 110.6053 110.2638 109.3925 110.7793 109.4081 106.2882 110.6051 109.3924 110.2639 109.4081 110.7794 106.2882 109.7188 111.7489 107.5598 110.1288 110.2561 107.3687 109.7188 111.7489 107.5598 110.1287 110.2561 107.3688 114.3452 108.1095 106.5741 110.8392 110.1765 106.4111 114.3452 108.1094 106.5741 110.8392 110.1764 106.4112 125.8045 114.2975 119.7628 125.8043 114.2978 119.7627 119.8638 120.268 119.8593 119.8638 120.2682 119.8591 120.4898 119.7053 119.802 120.4899 119.7052 119.8019 120.336 119.7899 119.8729 120.3361 119.79 119.8728 122.8677 116.6477 120.4824 122.8682 116.6474 120.4822 119.3986 119.8902 120.7106 119.3986 119.8901 120.7108 119.4212 119.5312 121.0468 119.4213 119.5312 121.0467 123.6764 123.6768 112.6468 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 41 41 41 10 10 41 41 15 15 15 42 42 42 11 11 42 42 14 14 14 12 12 15 15 15 13 13 28 28 51 51 22 22 51 51 28 28 52 52 23 23 52 52 12 12 12 29 29 29 30 30 30 10 10 10 29 29 29 30 30 30 13 13 13 31 31 31 32 32 32 11 11 11 31 31 31 32 32 32 2 2 4 4 3 3 5 5 14 14 20 20 14 14 18 18 15 15 21 21 15 15 19 19 16 16 43 43 17 17 44 44 16 16 45 45 17 17 46 46 6 6 26 26 6 6 24 24 7 7 27 27 7 7 25 25 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 10 10 10 10 10 10 14 14 14 14 11 11 11 11 11 11 15 15 15 15 12 12 12 14 14 13 13 13 15 15 22 22 22 22 28 28 28 28 23 23 23 23 28 28 28 28 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 24 24 24 24 26 26 26 26 25 25 25 25 27 27 27 27 8 33 34 8 33 34 4 16 4 16 9 35 36 9 35 36 5 17 5 17 8 37 38 2 16 9 39 40 3 17 24 26 24 26 1 7 1 7 25 27 25 27 1 6 1 6 2 33 34 2 33 34 2 33 34 4 37 38 4 37 38 4 37 38 3 35 36 3 35 36 3 35 36 5 39 40 5 39 40 5 39 40 18 20 18 20 19 21 19 21 24 43 24 43 26 45 26 45 25 44 25 44 27 46 27 46 22 47 22 47 23 48 23 48 22 49 22 49 23 50 23 50 18 47 18 47 20 49 20 49 19 48 19 48 21 50 21 50 42.008 -80.4427 161.9539 177.9041 55.4534 -62.1501 -17.8955 166.3698 -152.903 31.3623 42.0086 -80.442 161.9544 177.9034 55.4528 -62.1508 -17.8956 166.3696 -152.9019 31.3633 -18.5101 105.4621 -140.4919 5.113 -179.3656 -18.5095 105.4627 -140.4912 5.1126 -179.3659 4.9591 -175.58 -176.0563 3.4046 2.2494 -177.7492 -176.696 3.3054 4.9434 -175.5947 -176.0692 3.3927 2.2539 -177.7475 -176.6945 3.3041 -54.3298 69.0781 -172.6173 -177.2065 -53.7985 64.506 66.2477 -170.3444 -52.0398 43.2291 -79.2697 163.2178 165.8055 43.3067 -74.2058 -77.3391 160.1621 42.6496 -54.3302 69.0777 -172.6176 66.2473 -170.3448 -52.0401 -177.2068 -53.7989 64.5057 43.2289 -79.2699 163.2176 -77.3393 160.1619 42.6494 165.8053 43.3065 -74.206 -130.9929 50.0944 52.9915 -125.9212 -130.9983 50.0892 52.986 -125.9265 179.7152 -0.9149 -1.3677 178.0023 -179.9276 0.4579 1.1596 -178.4548 179.715 -0.915 -1.3681 178.002 -179.9275 0.4584 1.1599 -178.4541 0.7534 -179.5084 -178.616 1.1223 0.7536 -179.5088 -178.6159 1.1217 -0.3466 179.9916 179.2675 -0.3942 -0.3466 179.9919 179.2671 -0.3944 179.5072 -0.2289 0.0664 -179.6697 -179.7435 -0.087 -0.269 179.3875 179.5084 -0.227 0.0665 -179.6689 -179.7447 -0.0885 -0.2692 179.3871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 298 312 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 52 52 52 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= 23436 NPrTT= 119976 LenC2= 15191 LenP2D= 46723. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 5.17D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 298 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00201 0.00547 0.00549 0.00591 0.00634 0.00772 0.00810 0.00915 0.01269 0.01271 0.01343 0.01348 0.01358 0.01408 0.01515 0.01678 0.01695 0.01740 0.01762 0.01778 0.01814 0.01967 0.01988 0.02048 0.02060 0.02065 0.02067 0.02091 0.02092 0.02107 0.02123 0.02125 0.02128 0.02188 0.02494 0.02809 0.03499 0.03549 0.03587 0.03673 0.04627 0.04690 0.05186 0.05207 0.05656 0.05769 0.05772 0.06142 0.06157 0.07703 0.07705 0.08082 0.08105 0.08765 0.08792 0.10893 0.11027 0.11675 0.11689 0.12720 0.12734 0.14294 0.15606 0.15669 0.15849 0.15982 0.15999 0.15999 0.15999 0.16000 0.16000 0.16015 0.16151 0.19269 0.19623 0.19787 0.19858 0.21986 0.22000 0.22010 0.22787 0.22961 0.23237 0.23869 0.24000 0.24153 0.24342 0.24772 0.24999 0.24999 0.25001 0.25026 0.25039 0.25433 0.27564 0.27828 0.28215 0.28330 0.30126 0.32095 0.32169 0.32218 0.32220 0.32299 0.32310 0.32334 0.32357 0.32372 0.32673 0.32683 0.33257 0.33263 0.33490 0.33587 0.33843 0.34135 0.34453 0.34470 0.34471 0.34559 0.34723 0.34932 0.35156 0.35216 0.35781 0.37879 0.38920 0.40711 0.40918 0.40954 0.41110 0.41669 0.41671 0.42243 0.43963 0.44207 0.44220 0.44304 0.44367 0.44411 0.44955 0.44972 0.45267 0.45665 0.46710 0.48208 0.52766 0.64012 0.64877 0.87008 RFO step: Lambda=-1.24115374D-07. 1 2 3 0.00141446 0.00000154 0.00000000 0.00000138 0.00000101 0.00000101 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 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 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1.93195 2.91729 2.92595 2.08883 2.09024 2.91729 2.92595 2.09024 2.08883 2.10019 2.09125 2.10019 2.09125 2.10056 2.08876 2.10056 2.08876 2.82801 2.82800 2.68083 2.68272 2.68083 2.68272 2.65680 2.06786 2.65680 2.06786 2.66045 2.07209 2.66045 2.07209 2.68820 2.68524 2.68820 2.68524 2.06122 2.06122 2.07584 2.07584 2.12306 2.06909 2.07279 2.12305 2.06909 2.07278 2.04950 2.04950 2.23090 1.99670 2.05555 2.23090 1.99671 2.05555 1.90910 1.91803 1.90641 1.93947 1.90567 1.88474 1.90910 1.90641 1.91803 1.90567 1.93947 1.88474 1.90420 1.93492 1.90721 1.91212 1.93042 1.87502 1.90420 1.93492 1.90721 1.91212 1.93041 1.87502 1.98138 1.90087 1.87936 1.91573 1.92529 1.85669 1.98139 1.90087 1.87936 1.91574 1.92529 1.85669 2.18322 2.02964 2.07031 2.18322 2.02963 2.07032 2.07946 2.14372 2.05996 2.07945 2.14372 2.05997 2.12879 2.04942 2.10494 2.12878 2.04942 2.10494 2.10751 2.10848 2.06618 2.10751 2.10848 2.06619 2.15977 2.04415 2.07923 2.15977 2.04415 2.07923 2.08550 2.11367 2.08401 2.08550 2.11367 2.08401 2.10528 2.08530 2.09254 2.10528 2.08530 2.09254 2.16567 2.16567 1.95185 0.46281 -1.64444 2.57538 -2.88547 1.29047 -0.77290 -0.00370 -3.13856 -2.93819 0.21014 0.46284 -1.64441 2.57540 -2.88550 1.29043 -0.77293 -0.00374 -3.13860 -2.93817 0.21016 -0.48788 1.65215 -2.62449 0.00938 -3.13910 -0.48786 1.65216 -2.62448 0.00940 -3.13907 0.01095 -3.13888 -3.14000 -0.00665 0.02876 -3.11283 -3.10320 0.03839 0.01102 -3.13881 -3.13998 -0.00663 0.02870 -3.11289 -3.10321 0.03839 -0.88023 1.24092 -2.97858 -3.01389 -0.89274 1.17094 1.20461 -2.95743 -0.89374 0.92855 -1.20324 3.03955 3.04932 0.91752 -1.12287 -1.15675 2.99464 0.95425 -0.88023 1.24092 -2.97858 1.20462 -2.95742 -0.89374 -3.01389 -0.89274 1.17095 0.92853 -1.20326 3.03953 -1.15677 2.99462 0.95423 3.04929 0.91750 -1.12289 -2.77519 0.37729 0.37269 -2.75802 -2.77515 0.37730 0.37272 -2.75801 3.13759 -0.01374 -0.01437 3.11749 -3.14150 0.04924 0.01086 -3.08158 3.13754 -0.01377 -0.01439 3.11748 -3.14146 0.04928 0.01088 -3.08157 0.00626 -3.13242 -3.12530 0.01921 0.00626 -3.13242 -3.12531 0.01920 0.00054 -3.12799 3.09415 -0.03437 0.00054 -3.12799 3.09415 -0.03437 3.13869 -0.00576 0.00550 -3.13895 3.14058 -0.01414 -0.00886 3.11961 3.13872 -0.00574 0.00552 -3.13894 3.14056 -0.01415 -0.00888 3.11960 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000014 0.006694 0.001414 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.646478e-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 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 8 9 9 9 9 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 26 27 28 10 14 41 11 15 42 12 14 13 15 22 28 51 23 28 52 10 12 29 30 11 13 31 32 33 34 35 36 37 38 39 40 16 17 18 20 19 21 24 43 25 44 26 45 27 46 24 26 25 27 47 48 49 50 1.2635 1.4732 1.4025 1.0187 1.4732 1.4025 1.0187 1.4855 1.3205 1.4855 1.3205 1.4223 1.408 1.0224 1.4223 1.408 1.0224 1.5438 1.5484 1.1053 1.1061 1.5438 1.5484 1.1061 1.1053 1.1114 1.1066 1.1114 1.1066 1.1116 1.1054 1.1116 1.1054 1.4965 1.4965 1.4186 1.4196 1.4186 1.4196 1.4059 1.0943 1.4059 1.0943 1.4079 1.0965 1.4079 1.0965 1.4226 1.4209 1.4226 1.4209 1.0908 1.0908 1.0985 1.0985 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 10 10 14 11 11 15 12 13 22 22 28 23 23 28 10 10 10 12 12 29 11 11 11 13 13 31 2 2 2 8 8 33 3 3 3 9 9 35 4 4 4 8 8 37 5 5 5 9 9 39 2 2 4 3 3 5 14 14 18 15 15 19 16 16 24 17 17 25 16 16 26 17 17 27 6 6 24 7 7 25 18 18 22 19 19 23 20 20 22 21 21 23 1 1 6 2 2 2 3 3 3 4 5 6 6 6 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 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 28 28 28 14 41 41 15 42 42 14 15 28 51 51 28 52 52 12 29 30 29 30 30 13 31 32 31 32 32 8 33 34 33 34 34 9 35 36 35 36 36 8 37 38 37 38 38 9 39 40 39 40 40 4 16 16 5 17 17 18 20 20 19 21 21 24 43 43 25 44 44 26 45 45 27 46 46 24 26 26 25 27 27 22 47 47 23 48 48 22 49 49 23 50 50 6 7 7 121.6525 118.5608 118.7676 121.6524 118.5605 118.7674 117.4211 117.4212 127.8221 114.4082 117.7678 127.8223 114.4081 117.7676 109.3847 109.8973 109.2313 111.1174 109.1834 107.9918 109.3849 109.2312 109.8972 109.1835 111.1173 107.9918 109.1021 110.862 109.2748 109.5536 110.6086 107.4315 109.1022 110.8621 109.2749 109.5537 110.6083 107.4315 113.5237 108.9218 107.684 109.7575 110.3034 106.3814 113.5239 108.9215 107.684 109.7576 110.3035 106.3814 125.0897 116.2927 118.6164 125.0897 116.2926 118.6165 119.1437 122.8279 118.0256 119.1435 122.8281 118.0256 121.972 117.4194 120.606 121.972 117.4193 120.6061 120.751 120.8125 118.378 120.751 120.8124 118.3782 123.7439 117.1275 119.1268 123.7441 117.1274 119.1268 119.492 121.1015 119.4062 119.492 121.1016 119.4062 120.627 119.4765 119.8923 120.627 119.4765 119.8923 124.0832 124.0834 111.8334 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 41 41 41 10 10 41 41 15 15 15 42 42 42 11 11 42 42 14 14 14 12 12 15 15 15 13 13 28 28 51 51 22 22 51 51 28 28 52 52 23 23 52 52 12 12 12 29 29 29 30 30 30 10 10 10 29 29 29 30 30 30 13 13 13 31 31 31 32 32 32 11 11 11 31 31 31 32 32 32 2 2 4 4 3 3 5 5 14 14 20 20 14 14 18 18 15 15 21 21 15 15 19 19 16 16 43 43 17 17 44 44 16 16 45 45 17 17 46 46 6 6 26 26 6 6 24 24 7 7 27 27 7 7 25 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 10 10 10 10 10 10 14 14 14 14 11 11 11 11 11 11 15 15 15 15 12 12 12 14 14 13 13 13 15 15 22 22 22 22 28 28 28 28 23 23 23 23 28 28 28 28 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 24 24 24 24 26 26 26 26 25 25 25 25 27 27 27 8 33 34 8 33 34 4 16 4 16 9 35 36 9 35 36 5 17 5 17 8 37 38 2 16 9 39 40 3 17 24 26 24 26 1 7 1 7 25 27 25 27 1 6 1 6 2 33 34 2 33 34 2 33 34 4 37 38 4 37 38 4 37 38 3 35 36 3 35 36 3 35 36 5 39 40 5 39 40 5 39 40 18 20 18 20 19 21 19 21 24 43 24 43 26 45 26 45 25 44 25 44 27 46 27 46 22 47 22 47 23 48 23 48 22 49 22 49 23 50 23 50 18 47 18 47 20 49 20 49 19 48 19 48 21 50 21 26.4612 -94.2709 147.5069 -165.2314 74.0365 -44.1858 -0.1579 -179.756 -168.4418 11.96 26.4626 -94.2698 147.508 -165.2337 74.0339 -44.1883 -0.1596 -179.759 -168.4399 11.9608 -27.9732 94.6398 -150.3851 0.525 -179.8854 -27.9724 94.6407 -150.3845 0.5256 -179.8836 0.6404 -179.8498 -179.8857 -0.3759 1.6253 -178.3783 -177.8333 2.1631 0.6438 -179.845 -179.8852 -0.3741 1.618 -178.3783 -177.8375 2.1662 -50.4082 71.1213 -170.6368 -172.6525 -51.1229 67.1189 69.0423 -169.4281 -51.1863 53.2172 -68.9333 174.168 174.7276 52.5771 -64.3216 -66.2629 171.5867 54.6879 -50.4083 71.1215 -170.6368 69.0425 -169.4278 -51.1861 -172.6525 -51.1227 67.119 53.2161 -68.9342 174.1671 -66.264 171.5856 54.6869 174.7265 52.5761 -64.3226 -159.0657 21.5564 21.3089 -158.069 -159.0633 21.5571 21.3102 -158.0694 179.7797 -0.8015 -0.8125 178.6063 -180.0031 2.8228 0.6125 -176.5617 179.7768 -0.8031 -0.8139 178.6063 -180.0003 2.8253 0.6136 -176.5609 0.3485 -179.4797 -179.0521 1.1197 0.3488 -179.4786 -179.0532 1.1194 0.0393 -179.2115 177.2809 -1.9699 0.0395 -179.2121 177.2813 -1.9703 179.8238 -0.345 0.3232 -179.8456 179.9516 -0.8007 -0.515 178.7327 179.8262 -0.3435 0.3242 -179.8455 179.9491 -0.8024 -0.5162 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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0.03103 0.05077 -0.02236 -0.03254 0.00644 0.00382 0.00640 0.05277 0.00207 0.01611 -0.01807 -0.00475 -0.02595 -0.03070 -0.00687 0.00341 0.00368 -0.01184 0.00693 -0.01429 -0.00163 0.00371 -0.00053 -0.00221 -0.02350 -0.00054 -0.04662 -0.00113 -0.00086 -0.00150 0.00006 -0.00231 -0.00024 0.00714 0.00275 -0.00063 0.00337 0.00477 0.00309 0.08755 0.01019 -0.02320 0.00467 -0.10963 -0.00733 -0.03533 -0.00364 0.03105 -0.00802 -0.00218 -0.00148 0.00124 0.00064 -0.00278 -0.02000 0.01353 -0.01799 0.01612 0.01651 0.01439 0.02171 -0.01031 -0.01720 -0.01368 0.05196 0.00982 -0.03533 -0.01605 0.03190 -0.03576 0.01026 -0.00558 -0.05297 0.00133 0.00167 0.00665 0.03509 -0.02033 -0.02060 -0.07973 0.05107 0.01179 0.01983 -0.01138 0.04655 -0.02756 -0.01322 0.03960 -0.00798 0.00348 0.03010 -0.00533 -0.00929 -0.00304 -0.08301 -0.02547 -0.05188 0.02144 -0.03990 -0.01288 0.01047 0.03547 0.00435 -0.05245 -0.01453 -0.07802 -0.03176 -0.03661 0.01934 -0.00389 0.00858 0.02505 0.02679 -0.05222 -0.01465 0.02082 -0.01714 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0.00493 0.00070 0.00167 0.00255 0.00468 0.00168 -0.00092 -0.00033 -0.00026 -0.00038 -0.00312 0.00105 -0.00182 -0.00275 -0.00394 -0.00923 0.00485 -0.00036 -0.00256 -0.01031 0.00048 0.00111 0.00877 -0.00093 -0.00099 0.00721 0.00053 0.00017 -0.00020 -0.00023 0.00002 0.00022 -0.00003 -0.00116 0.00010 0.00035 -0.00087 -0.00007 -0.00004 0.00003 0.00007 0.00002 -0.00047 0.00000 0.00055 0.00037 -0.00053 -0.00013 0.00038 0.00006 0.00002 0.00002 -0.00022 -0.00013 -0.00748 0.02395 0.00094 -0.00299 0.00419 -0.00471 0.00348 -0.00628 -0.00654 -0.00278 -0.00284 -0.00124 -0.00987 0.00708 0.00078 -0.00834 0.00190 -0.00889 0.01079 0.04067 0.04625 0.01144 0.01740 0.06768 0.08245 0.04900 0.00069 0.01113 -0.00686 0.02500 0.04708 0.00322 -0.02377 0.02460 -0.02367 0.00057 -0.01487 0.03464 -0.01091 0.02166 0.05830 -0.01810 -0.02532 0.00659 0.00263 -0.00056 0.06132 0.00718 0.02570 -0.02669 -0.00794 -0.04963 -0.04712 -0.01563 0.00649 0.01196 -0.03109 0.02029 -0.03052 0.00261 0.00401 0.00121 -0.00116 -0.04329 -0.00243 -0.08595 0.00330 0.00027 0.00129 -0.00739 -0.00567 -0.00244 0.02764 0.03369 0.00338 0.04585 -0.00075 -0.00153 1.28761 0.09671 -0.19849 0.12688 -1.15591 -0.24982 -0.17854 -0.12677 0.12920 -0.16429 0.11367 -0.04210 -0.03549 0.03958 -0.01148 -0.45322 0.03805 -0.23495 -0.10356 0.06453 0.08132 0.04127 -0.06743 -0.10932 -0.04824 0.28230 -0.14800 -0.10631 0.05091 -0.03553 0.13542 0.24864 0.02128 -0.43532 0.07427 -0.03434 0.22188 0.30496 -0.11404 -0.20071 -0.65307 0.52773 0.23026 0.21476 -0.10908 0.12984 -0.22953 -0.23612 0.35899 -0.02710 0.36702 -0.16472 -0.13126 -0.22057 -0.09129 -0.22113 -0.11594 0.02738 0.80174 -0.02802 -0.16430 0.09538 0.10834 -0.00344 -0.04510 -0.02652 -0.38883 -0.28438 0.07300 0.00810 -0.13855 -0.07002 -0.03063 -0.06223 -0.05010 0.01306 0.05013 0.22417 0.12340 0.07993 -0.02651 -0.14318 0.14074 0.05407 0.01873 0.04553 0.03951 -0.18791 -0.13603 0.19262 0.18729 -0.13707 -0.05847 0.16859 -0.02185 -0.05111 0.13827 0.28682 0.27889 -0.04782 -0.21583 0.11353 -0.04059 0.05737 -0.00181 0.01480 0.14940 0.02004 -0.06703 0.27111 0.39917 -0.08011 -0.27055 0.14834 0.37686 0.01360 -0.08303 0.03473 -0.10511 -0.00576 0.24224 -0.12290 0.29694 -0.24649 -0.25082 -0.05825 0.08863 -0.02205 -0.15229 -0.63236 -0.16062 -0.06586 -0.03569 -0.53619 -0.20441 -1.79702 0.35621 -0.25074 -0.21716 0.92787 0.00619 2.42204 0.05786 0.02828 -0.34492 -0.01670 -0.01800 -0.05888 0.21781 0.00187 -0.09873 0.12793 0.23033 0.31619 0.20727 -0.51290 0.04967 -0.61090 -0.02681 0.16329 0.24709 -0.10598 0.10111 -0.29645 0.13504 -0.21678 -0.11241 -0.08593 0.11062 0.43771 -0.32991 0.16471 -0.00156 0.04984 -0.06258 0.51490 0.16630 0.08872 0.04285 -0.24488 -0.02903 -0.10052 0.11891 -0.26789 0.46622 0.06661 -0.09230 0.03860 -0.09863 0.61175 0.15417 -0.02206 0.22322 -0.25872 0.00305 -0.02385 0.04991 -0.00423 -0.00873 -0.01501 -0.02120 0.01255 -0.01316 -0.00018 0.00129 0.00232 0.01326 -0.00191 0.00535 0.01054 0.01092 0.03222 -0.00304 -0.00903 0.01944 0.01586 0.00261 0.00590 0.00286 -0.00836 -0.01156 -0.02445 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 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 1 -0.0005 3.9413 0.0004 3.9413 -112.1808 -146.0459 -169.6602 -0.0027 34.7692 0.0038 30.4482 -3.4169 -27.0313 -0.0027 34.7692 0.0038 -0.1993 13.2582 0.0130 -0.0790 -91.2937 0.0464 -0.0939 -8.5205 0.0011 -14.9180 -28007.3279 -1244.7686 -607.7188 -0.9612 1581.8029 -0.8939 0.0296 376.2095 -0.0062 -5851.5065 -5843.2279 -368.3295 0.0329 99.7124 -0.3219 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352.26429999999976 AuxInfo=1/0/N:8,9,18,20,19,21,24,26,25,27,10,12,11,13,16,17,22,23,14,15,28,2,4,3,5,6,7,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,13)(12,14)(15,16)(17,18)(19,20)(22,24)(23,25)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,25.2,28.1/rA:52O1NNN2N2NNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s2s8;s3s9;s4s8;s5s9;s2s4;s3s5;s14;s15;s16;s17;s16;s17;s6;s7;s18s22;s19s23;s20s22;s21s23;s1s6s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s2;s3;s18;s19;s20;s21;s24;s25;s26;s27;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9271266 0.0370105 0.0358309 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= 286 286 286 286 286 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 23436 NPrTT= 119976 LenC2= 15027 LenP2D= 46290. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 5.20D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 286 286 286 286 286 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1216.26564356902 -1216.17655501388 0.089088555145 -1216.60304268071 -0.426487666828 -1216.63034165371 -0.027298973001 -1216.76333182552 -0.132990171810 -1216.76919280422 -0.005860978699 -1216.76982203311 -0.000629228894 -1216.77003745832 -0.000215425213 -1216.77006035248 -0.000022894161 -1216.77005746373 0.000002888758 -1216.77006458555 -0.000007121828 -1216.77006165544 0.000002930112 -1216.77006557835 -0.000003922910 -1216.77006568048 -0.000000102132 -1216.77006568433 -0.000000003849 -1216.77006568444 -0.000000000106 -1216.77006568451 -0.000000000070 -1216.77006568453 -0.000000000025 -1216.77006568 18 1.211395919766e+03 -7.331484257253e+03 2.654408897731e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345342 IEndB= 345342 NGot= 939524096 MDV= 939303307 LenX= 939303307 LenY= 939195282 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. -2.05886999e-04 1.55062269e+00 1.66852000e-04 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 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000003117 -0.065962498 -0.000002334 0.003812475 -0.017538444 -0.007459150 -0.003809235 -0.017541635 0.007451441 -0.004850302 -0.010664561 -0.008324638 0.004852030 -0.010667492 0.008320621 -0.002980168 -0.008379018 -0.000816199 0.002981394 -0.008377766 0.000816543 0.006173605 0.004182910 -0.002652479 -0.006172529 0.004181601 0.002654878 0.003619676 0.010720462 0.005702763 -0.003621676 0.010722544 -0.005697352 0.002579457 -0.002898418 -0.006618351 -0.002578650 -0.002901333 0.006616808 0.004283953 0.014476002 0.012044242 -0.004286306 0.014480391 -0.012037941 0.012634965 -0.006448358 -0.001101162 -0.012634944 -0.006450039 0.001100617 0.002663987 -0.004805496 -0.001481326 -0.002663098 -0.004806877 0.001480259 0.006533792 0.006934004 0.004496997 -0.006534682 0.006935199 -0.004494814 -0.017609677 0.014104202 0.001852636 0.017607311 0.014106132 -0.001851100 -0.008976981 -0.014581199 -0.002879464 0.008979354 -0.014581495 0.002873785 -0.002266080 -0.000947452 -0.000745597 0.002266329 -0.000948589 0.000744509 -0.000004393 0.074687633 0.000000956 0.000892946 -0.001361360 0.001395260 -0.002280966 -0.000487662 0.001788122 0.002280920 -0.000486605 -0.001788604 -0.000893453 -0.001361355 -0.001395791 -0.001650304 -0.000403585 -0.001029211 -0.001141129 -0.003637193 -0.001838665 0.001650369 -0.000403588 0.001028523 0.001141910 -0.003638076 0.001837150 0.000137356 0.002203675 -0.000829204 0.000110583 -0.002026422 0.005121511 -0.000137445 0.002203448 0.000830225 -0.000110865 -0.002024585 -0.005122003 -0.004757815 0.005054739 0.001233303 0.004756800 0.005055811 -0.001231225 0.001481053 -0.000423793 -0.000187392 -0.001481187 -0.000423462 0.000187120 0.001890766 0.000751685 0.000183005 -0.001891052 0.000751517 -0.000182707 0.002695707 0.004831054 0.000981219 -0.002696046 0.004831899 -0.000979593 -0.002934100 0.006802955 0.000423722 0.002933351 0.006804167 -0.000421564 -0.001287983 0.000178630 0.000256600 0.001287864 0.000177697 -0.000254952 0.074687633 0.009913593 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1216.79089396927 -1216.79094211110 -0.000048141831 -1216.79094191528 0.000000195812 -1216.79105100987 -0.000109094584 -1216.79105160942 -0.000000599556 -1216.79104866505 0.000002944373 -1216.79106058811 -0.000011923063 -1216.79106067488 -0.000000086769 -1216.79106067862 -0.000000003740 -1216.79106067894 -0.000000000314 -1216.79106067891 0.000000000023 -1216.79106067886 0.000000000053 -1216.79106068 12 1.210765337186e+03 -7.297197520182e+03 2.637531611366e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345342 IEndB= 345342 NGot= 939524096 MDV= 939303307 LenX= 939303307 LenY= 939195282 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 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 -18.740764 -14.049521 -14.049514 -14.010160 -14.010159 -13.955259 -13.955259 -10.042093 -9.958285 -9.958282 -9.957491 -9.957487 -9.936627 -9.936626 -9.911484 -9.911480 -9.910950 -9.910949 -9.909047 -9.909047 -9.908996 -9.908995 -9.897769 -9.897769 -9.895360 -9.895358 -9.894664 -9.894661 -0.972521 -0.880874 -0.873748 -0.873671 -0.860793 -0.785059 -0.784710 -0.776197 -0.767235 -0.719316 -0.713115 -0.685728 -0.676281 -0.675655 -0.662926 -0.611171 -0.605558 -0.603728 -0.580781 -0.570923 -0.566315 -0.552776 -0.536633 -0.525642 -0.505421 -0.495124 -0.492128 -0.486281 -0.478965 -0.476662 -0.460517 -0.427305 -0.426186 -0.424144 -0.421920 -0.406812 -0.396566 -0.395829 -0.393639 -0.386815 -0.382498 -0.379514 -0.375206 -0.371021 -0.370928 -0.369602 -0.358715 -0.352495 -0.349674 -0.348790 -0.337887 -0.328247 -0.323563 -0.321932 -0.316893 -0.303994 -0.301047 -0.296555 -0.296534 -0.293987 -0.285280 -0.261084 -0.255229 -0.225193 -0.225177 -0.219236 -0.202064 -0.188902 -0.183393 -0.181989 -0.170451 -0.168711 -0.060397 -0.043311 -0.036011 -0.035983 -0.001910 0.014127 0.030430 0.039705 0.059227 0.060443 0.071966 0.089425 0.093075 0.095519 0.101019 0.101566 0.103595 0.117224 0.118757 0.124303 0.125482 0.129852 0.139345 0.143641 0.144125 0.144198 0.151046 0.157252 0.161913 0.164057 0.165596 0.166767 0.170676 0.174894 0.178615 0.192492 0.193447 0.197288 0.197445 0.203556 0.211140 0.213640 0.216812 0.221990 0.223772 0.227173 0.232159 0.235399 0.244075 0.246324 0.250763 0.261172 0.269539 0.271322 0.272911 0.275956 0.277493 0.286661 0.288325 0.291001 0.295497 0.296439 0.297209 0.299320 0.303585 0.307748 0.309968 0.310868 0.323235 0.334010 0.334397 0.340253 0.343733 0.348599 0.354908 0.354943 0.362827 0.364197 0.365303 0.367732 0.373707 0.381159 0.383031 0.388618 0.389951 0.394099 0.394502 0.405106 0.406330 0.408579 0.409503 0.411905 0.416740 0.420784 0.425752 0.427887 0.433711 0.435300 0.437971 0.448148 0.450387 0.461659 0.465405 0.470725 0.476346 0.484483 0.486153 0.503675 0.509139 0.523882 0.525296 0.528213 0.535836 0.537098 0.553037 0.559636 0.563532 0.570775 0.571621 0.620434 0.625045 0.625834 0.626522 0.634320 0.642663 0.649878 0.661428 0.662275 0.673549 0.680913 0.686453 0.708788 0.710267 0.744644 0.753915 0.760422 0.778137 0.788082 0.788117 0.805511 0.809043 0.809954 0.827927 0.840458 0.864109 0.882158 0.893353 0.906740 0.908116 0.922751 0.924065 0.930808 0.933726 0.951164 0.961644 0.963125 0.972091 0.974803 0.975984 0.978638 0.985376 0.989864 1.016028 1.019487 1.050412 1.054611 1.067321 1.074266 1.089107 1.090581 1.096223 1.097072 1.112720 1.114136 1.139298 1.151199 1.155927 1.175811 1.188783 1.195117 1.205444 1.212047 1.216150 1.274044 1.277856 1.283949 1.312056 1.317492 1.352095 1.362306 1.383454 1.418418 1.437444 1.437767 1.467551 1.493186 1.525204 1.545836 1.550820 1.740716 22.286289 22.325080 22.404949 22.506783 22.507393 22.536589 22.540206 22.579665 22.580295 22.595124 22.595240 22.603700 22.608395 22.644308 22.644433 22.693613 22.695207 22.733752 22.734818 22.791844 22.796715 31.466293 31.504080 31.504413 31.520948 31.598997 31.599034 41.553227 29.117238 22.044467 22.045471 22.046435 22.046447 22.046901 22.046901 15.959691 15.956057 15.956378 15.957016 15.957393 15.959430 15.959433 15.954281 15.954677 15.954685 15.954755 15.958304 15.958304 15.953873 15.953938 15.957607 15.957608 15.953815 15.954101 15.953779 15.954049 2.332660 2.224736 1.787327 1.790090 1.925302 1.930566 1.958442 1.567072 1.568757 1.522113 1.516156 1.667501 1.595748 1.606706 1.756441 1.659183 1.525333 1.565290 1.649830 1.596474 1.420637 1.546912 1.582966 1.603561 1.565822 1.312451 1.340240 1.455004 1.240119 1.310803 1.555780 1.185654 1.158727 1.394705 1.458031 1.296831 1.296581 1.350437 1.448572 1.483916 1.357100 1.311862 1.525304 1.070109 1.070221 1.247262 1.922086 1.197784 1.381444 1.334320 1.142888 1.266715 1.504720 1.491542 1.211053 1.372000 1.393658 1.343905 1.427612 1.257090 1.299245 1.365872 1.667910 1.135751 1.136660 2.414967 1.589271 1.639525 1.825587 1.790128 1.746768 1.715808 1.690991 1.659245 1.377948 1.379434 2.110163 1.279170 1.766696 1.915101 1.377000 1.342721 1.354995 1.349582 1.315640 1.521261 1.275502 1.157656 1.101376 1.679213 1.671206 1.211311 1.168557 2.304754 1.465771 1.363406 1.311428 1.302403 1.469364 1.302297 1.431438 1.534169 1.188986 1.170859 1.361044 1.226721 1.361451 1.704481 1.425264 1.452223 1.458789 1.603366 1.502300 1.591843 1.210612 1.542445 1.620198 1.400479 1.529967 1.502189 1.630510 1.652105 1.192764 1.603054 1.268754 1.326972 1.538966 1.339569 1.330796 1.888477 1.881586 1.578024 1.401593 1.661986 1.477196 1.681082 1.405550 1.340016 1.591285 2.289064 1.504760 1.397841 1.381652 1.467018 1.503742 1.787847 1.695712 1.795600 1.480094 1.776572 2.115478 1.624514 1.662512 1.887139 1.693482 1.680210 1.967218 1.899255 1.797352 2.098373 1.906317 1.468745 2.051094 1.510058 1.712737 2.076832 1.795949 2.196447 2.287361 2.477319 2.210058 1.561543 2.342809 2.335815 2.257831 2.666269 2.682136 1.799524 1.805666 2.810101 2.099994 2.228048 2.171021 2.227395 1.693514 2.254740 2.062283 2.366154 2.407355 2.547241 2.258109 2.197784 2.143356 2.916646 2.836104 2.296441 2.648176 2.825117 2.055881 1.990418 2.463635 2.600954 2.280150 2.144529 2.171881 2.496160 2.470035 2.402151 2.513923 2.517773 2.591434 2.823272 2.385962 2.432819 2.668848 2.789060 2.786286 2.790523 2.705362 2.867087 2.719048 2.711313 2.880004 2.667200 2.819130 2.968017 2.957735 2.917722 2.983841 2.895780 2.788936 2.892125 2.873781 2.934947 2.697669 2.686572 3.025420 3.025718 2.716422 2.733670 2.631400 2.605909 2.904524 2.699725 2.604052 2.667531 2.817946 2.821341 2.728678 2.877401 2.789680 2.828893 2.622119 2.815250 2.693325 2.698271 2.708553 2.790490 2.965496 2.984352 2.861786 3.077831 3.553279 2.927620 3.479159 3.561269 3.121887 3.994553 3.241149 4.102878 3.915668 4.938287 57.411531 57.411380 57.394248 57.411898 57.412067 57.413233 57.413829 57.406858 57.407072 57.399794 57.399866 57.399852 57.399855 57.376504 57.376567 57.391348 57.391249 57.398019 57.398376 57.382658 57.383478 80.071489 80.072820 80.072857 80.072149 80.068452 80.068457 105.845826 1.210765337186D+03 PT7643.600S 2018-01-28T05:06:10.000+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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 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 1.13240 0.85928 0.96732 0.83957 1.30984 1.05421 1.06702 0.43192 0.19725 0.39431 1.15929 0.83103 0.82939 0.75787 0.95363 1.14164 0.97084 0.12604 0.43411 0.17051 1.15929 0.83103 0.82939 0.75787 0.95363 1.14157 0.97090 0.12605 0.43402 0.17059 1.15972 0.83037 0.87992 0.72633 0.98209 0.92059 1.03133 0.11217 0.17948 0.22093 1.15972 0.83037 0.87992 0.72634 0.98213 0.92062 1.03127 0.11224 0.17938 0.22096 1.15911 0.83117 0.81645 0.75995 0.95582 0.96936 1.19547 0.16652 0.16341 0.50537 1.15911 0.83117 0.81645 0.75994 0.95582 0.96936 1.19547 0.16652 0.16342 0.50536 1.17425 0.81428 0.72441 0.60839 0.89512 0.91894 0.86081 0.16672 0.17717 0.06228 1.17425 0.81428 0.72441 0.60839 0.89512 0.91892 0.86082 0.16671 0.17713 0.06233 1.17433 0.81429 0.73053 0.62699 0.80505 0.90886 0.91228 0.09781 0.19158 0.14176 1.17433 0.81429 0.73053 0.62699 0.80507 0.90886 0.91227 0.09783 0.19157 0.14175 1.17431 0.81427 0.73158 0.63423 0.80616 0.90808 0.92741 0.11703 0.16442 0.20792 1.17431 0.81427 0.73158 0.63423 0.80616 0.90806 0.92743 0.11703 0.16438 0.20797 1.17442 0.81395 0.77349 0.35703 0.89531 0.82091 0.83445 -0.00750 0.15608 0.13713 1.17442 0.81395 0.77349 0.35703 0.89529 0.82095 0.83443 -0.00748 0.15600 0.13719 1.17429 0.81388 0.75333 0.43403 0.90947 0.92055 0.79946 -0.10908 -0.25528 0.21941 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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 1.13250 0.85921 0.97098 0.86160 1.30819 1.01413 1.06705 0.44120 0.21569 0.40581 1.15909 0.83126 0.81329 0.71897 0.94499 1.02586 1.15021 0.11266 0.25215 0.41174 1.15909 0.83126 0.81330 0.71897 0.94500 1.02579 1.15028 0.11266 0.25204 0.41183 1.15976 0.83034 0.87946 0.75033 0.98466 0.98045 0.94930 0.13907 0.13546 0.29020 1.15976 0.83034 0.87946 0.75033 0.98467 0.98047 0.94928 0.13910 0.13539 0.29024 1.15910 0.83118 0.81792 0.75129 0.96303 0.97167 1.19389 0.15903 0.15869 0.49835 1.15910 0.83118 0.81792 0.75129 0.96303 0.97166 1.19389 0.15902 0.15869 0.49836 1.17427 0.81429 0.72421 0.61519 0.90410 0.87404 0.89002 0.18282 0.08571 0.14752 1.17427 0.81429 0.72421 0.61519 0.90409 0.87402 0.89005 0.18280 0.08568 0.14757 1.17432 0.81431 0.73144 0.61539 0.77496 0.92803 0.92599 0.07184 0.17352 0.15869 1.17432 0.81431 0.73144 0.61539 0.77497 0.92801 0.92600 0.07185 0.17348 0.15872 1.17432 0.81426 0.73146 0.64004 0.79743 0.89425 0.94475 0.10321 0.13878 0.23870 1.17432 0.81426 0.73146 0.64004 0.79743 0.89426 0.94474 0.10321 0.13881 0.23868 1.17442 0.81403 0.77421 0.31182 0.88992 0.85886 0.79893 -0.02184 0.08493 0.19434 1.17442 0.81403 0.77421 0.31182 0.88991 0.85889 0.79891 -0.02182 0.08489 0.19437 1.17434 0.81388 0.75267 0.47032 0.90204 0.91594 0.79159 -0.09011 -0.29006 0.22462 1.17434 0.81388 0.75267 0.47032 0.90204 0.91594 0.79159 -0.09012 -0.29005 0.22461 1.17440 0.81394 0.75355 0.58957 0.91773 0.95970 0.72843 0.03390 0.17930 0.21983 1.17440 0.81394 0.75355 0.58957 0.91773 0.95971 0.72842 0.03390 0.17930 0.21983 1.17437 0.81403 0.74827 0.55265 0.92262 0.92521 0.76834 0.12119 0.07737 0.25671 1.17437 0.81403 0.74827 0.55265 0.92262 0.92521 0.76833 0.12120 0.07736 0.25670 1.17441 0.81410 0.76715 0.30352 0.81121 0.95062 0.80388 -0.09384 -0.21677 0.19638 1.17441 0.81410 0.76715 0.30352 0.81122 0.95061 0.80388 -0.09385 -0.21677 0.19639 1.17434 0.81404 0.74935 0.56476 0.95076 0.91280 0.76653 0.06461 0.09905 0.24250 1.17434 0.81404 0.74935 0.56476 0.95077 0.91279 0.76653 0.06463 0.09903 0.24250 1.17432 0.81409 0.74352 0.55584 0.91552 0.91238 0.80463 0.13030 0.15862 0.27414 1.17432 0.81409 0.74352 0.55584 0.91552 0.91239 0.80463 0.13029 0.15863 0.27414 1.17445 0.81437 0.79020 0.13006 0.84412 0.86085 0.79289 0.14165 0.03251 0.15025 0.51241 0.28270 0.51212 0.26098 0.51213 0.26098 0.51241 0.28270 0.51429 0.27307 0.51562 0.26795 0.51429 0.27307 0.51562 0.26795 0.51135 0.28301 0.51571 0.25565 0.51135 0.28301 0.51571 0.25565 0.49883 0.20309 0.49883 0.20309 0.50882 0.21190 0.50882 0.21190 0.51758 0.26556 0.51758 0.26555 0.50587 0.18802 0.50587 0.18802 0.51636 0.27204 0.51636 0.27204 0.50053 0.21273 0.50053 0.21273 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 O N N N N N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.276355 -0.420220 -0.420217 -0.099030 -0.099030 -0.504141 -0.504141 -0.412179 -0.412177 -0.368490 -0.368490 -0.477198 -0.477199 0.120370 0.120367 0.334788 0.334785 -0.370342 -0.370341 -0.360756 -0.360762 0.489346 0.489347 -0.338741 -0.338742 -0.483362 -0.483361 0.268653 0.204887 0.226896 0.226896 0.204887 0.212643 0.216430 0.212642 0.216431 0.205634 0.228641 0.205634 0.228642 0.298085 0.298086 0.279282 0.279282 0.216857 0.216863 0.306107 0.306107 0.211599 0.211599 0.286743 0.286743 0.00000 -1.11786329e-04 3.26833956e+00 4.32987647e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0003 8.3073 0.0011 8.3073 -93.4568 -150.4560 -171.0530 0.0043 19.8613 0.0057 44.8651 -12.1340 -32.7310 0.0043 19.8613 0.0057 -0.1412 58.9082 -0.0155 -0.0680 141.2431 0.0101 -0.0867 0.7680 0.0087 7.7894 -27034.6919 -1413.6252 -321.2256 -0.3863 1017.6345 -0.8811 -0.0956 27.0564 -0.1474 -6062.3074 -6152.3406 -320.7962 0.0785 66.9152 -0.2895 0 -1216.7910607 2.861E-9 2.929E-5 33.3560902,-9.021361,-24.3347292,0.0031609,14.7663826,0.004238 C01 [X(C21H24N6O1)] -0.0001118 3.2683396 0.000433 @ -0.000000682 0.000043752 -0.000003465 -0.000034583 -0.000001182 -0.000049863 0.000034782 -0.000000775 0.000049697 -0.000004972 0.000044274 0.000002798 0.000004996 0.000044407 -0.000002692 -0.000073849 0.000067688 0.000020889 0.000073946 0.000067153 -0.000024239 -0.000037592 -0.000003209 0.000034399 0.000037328 -0.000003411 -0.000034388 0.000002136 -0.000052909 -0.000005190 -0.000002159 -0.000052846 0.000005192 0.000072356 -0.000009542 -0.000028576 -0.000072338 -0.000009297 0.000028809 -0.000017612 -0.000025341 -0.000023852 0.000017625 -0.000025682 0.000023833 0.000030649 0.000017302 0.000021263 -0.000030779 0.000017553 -0.000021167 0.000024199 -0.000027114 -0.000027802 -0.000024088 -0.000027287 0.000027247 -0.000011190 -0.000008936 -0.000010312 0.000010735 -0.000008912 0.000010881 0.000052181 -0.000097165 -0.000042759 -0.000051767 -0.000097374 0.000040600 -0.000056298 0.000027011 0.000036253 0.000056625 0.000027353 -0.000036002 0.000003072 0.000058666 0.000002309 -0.000003107 0.000058657 -0.000002431 -0.000000351 -0.000099846 0.000008706 0.000014684 0.000017252 -0.000006784 0.000008987 0.000003304 -0.000008996 -0.000008930 0.000003277 0.000009069 -0.000014601 0.000017207 0.000006904 -0.000000687 0.000010896 0.000000664 0.000011223 0.000003381 -0.000008168 0.000000787 0.000010776 -0.000000682 -0.000011033 0.000003416 0.000008020 -0.000010841 -0.000004020 0.000000967 -0.000018633 0.000005082 0.000025087 0.000010858 -0.000004059 -0.000000739 0.000018614 0.000005005 -0.000024905 0.000020638 -0.000002070 0.000034209 -0.000020291 -0.000001785 -0.000034299 0.000004446 -0.000000177 0.000015290 -0.000004348 -0.000000198 -0.000014953 -0.000000378 0.000009308 0.000000825 0.000000006 0.000009205 -0.000001122 0.000003286 0.000004893 -0.000011936 -0.000002996 0.000004775 0.000012227 -0.000000157 0.000000724 0.000002307 0.000000087 0.000000764 -0.000002428 0.000021513 -0.000010012 0.000010282 -0.000021497 -0.000009930 -0.000010976 352.26429999999976 AuxInfo=1/0/N:8,9,18,20,19,21,24,26,25,27,10,12,11,13,16,17,22,23,14,15,28,2,4,3,5,6,7,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,13)(12,14)(15,16)(17,18)(19,20)(22,24)(23,25)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,25.2,28.1/rA:52O1NNN2N2NNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s2s8;s3s9;s4s8;s5s9;s2s4;s3s5;s14;s15;s16;s17;s16;s17;s6;s7;s18s22;s19s23;s20s22;s21s23;s1s6s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s2;s3;s18;s19;s20;s21;s24;s25;s26;s27;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000247951 EM64L-G09RevD.01 28-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C21H24N6O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 352.26429999999976 0 1 AuxInfo=1/0/N:8,9,18,20,19,21,24,26,25,27,10,12,11,13,16,17,22,23,14,15,28,2,4,3,5,6,7,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,13)(12,14)(15,16)(17,18)(19,20)(22,24)(23,25)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,25.2,28.1/rA:52O1NNN2N2NNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s2s8;s3s9;s4s8;s5s9;s2s4;s3s5;s14;s15;s16;s17;s16;s17;s6;s7;s18s22;s19s23;s20s22;s21s23;s1s6s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s2;s3;s18;s19;s20;s21;s24;s25;s26;s27;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23199.inp" -scrdir="/scratch/" chk=000247951-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 000247951 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 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000100 0.000029 0.010140 0.002486 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.116263e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2232.1095061257 328 768 328 100 100 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 52 52 52 1.00e+00 60 F C21H24N6O 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 0 352.26429999999976 AuxInfo=1/0/N:8,9,18,20,19,21,24,26,25,27,10,12,11,13,16,17,22,23,14,15,28,2,4,3,5,6,7,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,13)(12,14)(15,16)(17,18)(19,20)(22,24)(23,25)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,25.2,28.1/rA:52O1NNN2N2NNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s2s8;s3s9;s4s8;s5s9;s2s4;s3s5;s14;s15;s16;s17;s16;s17;s6;s7;s18s22;s19s23;s20s22;s21s23;s1s6s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s2;s3;s18;s19;s20;s21;s24;s25;s26;s27;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9271266 0.0370105 0.0358309 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= 23436 NPrTT= 119976 LenC2= 15027 LenP2D= 46290. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 5.20D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 286 286 286 286 286 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1216.27774551663 -1215.47981540361 0.797930113022 -1216.37578040563 -0.895965002023 -1216.76017538396 -0.384394978332 -1216.76891530313 -0.008739919165 -1216.78878532184 -0.019870018710 -1216.79052768070 -0.001742358861 -1216.79086916436 -0.000341483666 -1216.79095602950 -0.000086865138 -1216.79096605400 -0.000010024499 -1216.79105144903 -0.000085395026 -1216.79105827508 -0.000006826053 -1216.79105370066 0.000004574420 -1216.79106007352 -0.000006372863 -1216.79106035342 -0.000000279896 -1216.79106036056 -0.000000007141 -1216.79106036079 -0.000000000234 -1216.79106036091 -0.000000000116 -1216.79106036092 -0.000000000011 -1216.79106036 19 1.210765334225e+03 -7.297197498686e+03 2.637531597974e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 345886 IEndB= 345886 NGot= 939524096 MDV= 939302763 LenX= 939302763 LenY= 939194738 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= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 939523244 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= 520000000 NMat= 159 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= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 2.28D-14 1.00D-09 XBig12= 1.03D+03 1.63D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 2.28D-14 1.00D-09 XBig12= 2.56D+02 2.60D+00. 156 vectors produced by pass 2 Test12= 2.28D-14 1.00D-09 XBig12= 8.87D-01 8.75D-02. 156 vectors produced by pass 3 Test12= 2.28D-14 1.00D-09 XBig12= 4.63D-04 1.94D-03. 99 vectors produced by pass 4 Test12= 2.28D-14 1.00D-09 XBig12= 7.23D-08 1.92D-05. 10 vectors produced by pass 5 Test12= 2.28D-14 1.00D-09 XBig12= 5.33D-12 2.46D-07. 2 vectors produced by pass 6 Test12= 2.28D-14 1.00D-09 XBig12= 2.51D-15 3.48D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 735 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 324.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 566.722 -0.001 264.576 1.471 0.004 140.804 768.594 -0.002 613.500 2.462 0.015 233.160 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6380.400S 2018-01-28T05:33:03.000+01:00 -18.74076 -14.04952 -14.04951 -14.01016 -14.01016 -13.95526 -13.95526 -10.04209 -9.95829 -9.95828 -9.95749 -9.95749 -9.93663 -9.93663 -9.91148 -9.91148 -9.91095 -9.91095 -9.90905 -9.90905 -9.90900 -9.90899 -9.89777 -9.89777 -9.89536 -9.89536 -9.89466 -9.89466 -0.97252 -0.88087 -0.87375 -0.87367 -0.86079 -0.78506 -0.78471 -0.77620 -0.76724 -0.71932 -0.71312 -0.68573 -0.67628 -0.67566 -0.66293 -0.61117 -0.60556 -0.60373 -0.58078 -0.57092 -0.56632 -0.55278 -0.53663 -0.52564 -0.50542 -0.49512 -0.49213 -0.48628 -0.47897 -0.47666 -0.46052 -0.42730 -0.42619 -0.42414 -0.42192 -0.40681 -0.39657 -0.39583 -0.39364 -0.38681 -0.38250 -0.37951 -0.37521 -0.37102 -0.37093 -0.36960 -0.35872 -0.35250 -0.34967 -0.34879 -0.33789 -0.32825 -0.32356 -0.32193 -0.31689 -0.30399 -0.30105 -0.29655 -0.29653 -0.29399 -0.28528 -0.26108 -0.25523 -0.22519 -0.22518 -0.21924 -0.20206 -0.18890 -0.18339 -0.18199 -0.17045 -0.16871 -0.06040 -0.04331 -0.03601 -0.03598 -0.00191 0.01413 0.03043 0.03971 0.05923 0.06044 0.07197 0.08942 0.09307 0.09552 0.10102 0.10157 0.10359 0.11722 0.11876 0.12430 0.12548 0.12985 0.13935 0.14364 0.14413 0.14420 0.15105 0.15725 0.16191 0.16406 0.16560 0.16677 0.17068 0.17489 0.17862 0.19249 0.19345 0.19729 0.19745 0.20356 0.21114 0.21364 0.21681 0.22199 0.22377 0.22717 0.23216 0.23540 0.24407 0.24632 0.25076 0.26117 0.26954 0.27132 0.27291 0.27596 0.27749 0.28666 0.28833 0.29100 0.29550 0.29644 0.29721 0.29932 0.30359 0.30775 0.30997 0.31087 0.32324 0.33401 0.33440 0.34025 0.34373 0.34860 0.35491 0.35494 0.36283 0.36420 0.36530 0.36773 0.37371 0.38116 0.38303 0.38862 0.38995 0.39410 0.39450 0.40511 0.40633 0.40858 0.40950 0.41190 0.41674 0.42078 0.42575 0.42789 0.43371 0.43530 0.43797 0.44815 0.45039 0.46166 0.46540 0.47073 0.47635 0.48448 0.48615 0.50367 0.50914 0.52388 0.52530 0.52821 0.53584 0.53710 0.55304 0.55964 0.56353 0.57078 0.57162 0.62043 0.62505 0.62583 0.62652 0.63432 0.64266 0.64988 0.66143 0.66227 0.67355 0.68091 0.68645 0.70879 0.71027 0.74464 0.75392 0.76042 0.77814 0.78808 0.78812 0.80551 0.80904 0.80995 0.82793 0.84046 0.86411 0.88216 0.89335 0.90674 0.90812 0.92275 0.92406 0.93081 0.93373 0.95116 0.96164 0.96313 0.97209 0.97480 0.97598 0.97864 0.98538 0.98986 1.01603 1.01949 1.05041 1.05461 1.06732 1.07427 1.08911 1.09058 1.09622 1.09707 1.11272 1.11414 1.13930 1.15120 1.15593 1.17581 1.18878 1.19512 1.20544 1.21205 1.21615 1.27404 1.27786 1.28395 1.31206 1.31749 1.35210 1.36231 1.38345 1.41842 1.43744 1.43777 1.46755 1.49319 1.52520 1.54584 1.55082 1.74072 22.28629 22.32508 22.40495 22.50678 22.50739 22.53659 22.54021 22.57967 22.58029 22.59512 22.59524 22.60370 22.60840 22.64431 22.64443 22.69361 22.69521 22.73375 22.73482 22.79184 22.79672 31.46629 31.50408 31.50441 31.52095 31.59900 31.59903 41.55323 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 O N N N N N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.276355 -0.420220 -0.420217 -0.099031 -0.099031 -0.504140 -0.504140 -0.412179 -0.412177 -0.368489 -0.368492 -0.477198 -0.477198 0.120372 0.120368 0.334787 0.334785 -0.370342 -0.370341 -0.360756 -0.360762 0.489347 0.489348 -0.338740 -0.338742 -0.483362 -0.483360 0.268653 0.204887 0.226895 0.226895 0.204887 0.212642 0.216430 0.212643 0.216431 0.205634 0.228641 0.205634 0.228641 0.298086 0.298086 0.279282 0.279282 0.216857 0.216863 0.306107 0.306107 0.211599 0.211598 0.286743 0.286743 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 O N N N N N N C C C C C C C C C C C C C C C C C C C C C -0.276355 -0.122135 -0.122131 -0.099031 -0.099031 -0.217397 -0.217398 0.019604 0.019605 0.060583 0.060581 -0.042922 -0.042922 0.120372 0.120368 0.334787 0.334785 -0.091060 -0.091059 -0.143899 -0.143899 0.489347 0.489348 -0.032633 -0.032635 -0.271763 -0.271762 0.268653 0.00000 -6.67066172e-05 3.26834508e+00 3.22392540e-04 5.66721592e+02 -8.34726977e-04 2.64575928e+02 1.47126364e+00 4.03304743e-03 1.40804359e+02 -0.0014 -0.0007 0.0014 3.9861 5.7266 14.2641 26.4188 26.7486 32.1295 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.4650 26.7481 32.1278 39.5154 49.6202 61.6851 68.8550 81.6771 88.6263 91.7674 117.3488 129.9061 140.3226 154.4302 181.4315 188.1236 215.1490 270.1218 275.9079 283.7613 325.2333 343.2102 347.7818 360.3516 368.8300 406.5261 409.6953 414.8147 415.6059 443.7358 451.2433 462.0794 495.9991 510.4461 512.3670 517.9027 529.9972 541.7609 604.1725 616.6090 629.4714 634.8252 663.9964 667.5521 678.8624 696.1711 741.9389 743.0289 765.8407 781.4669 795.8023 809.5842 815.6118 819.2581 845.2140 846.3129 873.1237 873.2879 879.1516 883.9675 884.6967 916.6931 916.8102 935.4109 935.9689 958.1775 958.2371 997.3891 1001.3462 1004.3163 1009.2929 1010.0853 1030.3945 1034.5738 1078.4820 1078.5523 1105.6551 1105.7452 1125.5783 1126.2838 1171.1439 1172.8545 1175.0270 1182.4713 1182.5606 1195.0761 1195.1034 1202.1979 1202.3547 1251.9366 1259.5579 1259.6466 1281.6056 1289.5616 1291.2938 1307.2966 1307.9874 1316.2068 1316.2306 1335.4138 1335.4738 1351.7712 1353.0142 1361.8909 1367.6889 1417.5456 1419.5743 1455.8180 1456.4089 1459.8976 1459.9378 1471.5080 1473.0667 1492.1320 1494.6615 1499.0716 1501.1518 1520.3527 1527.6536 1579.0895 1584.1488 1604.2909 1605.3391 1625.9298 1626.4192 1655.0798 2941.2163 2941.2434 2952.6255 2952.7227 2998.7739 2998.7824 3019.3023 3019.3210 3031.4899 3031.5363 3067.5867 3067.6033 3100.8131 3100.9303 3133.7713 3133.8766 3162.5763 3162.6116 3199.5452 3199.7263 3515.8214 3528.3063 3573.1226 3573.1288 5.5366 4.2069 5.1703 4.6001 4.3468 3.5878 4.7736 4.8482 4.6160 3.7392 3.7401 3.4914 5.4328 4.4248 3.6707 3.2404 5.7161 4.4299 2.1869 2.5551 3.3492 3.1089 3.2793 6.5298 4.3754 1.9929 2.4766 2.4755 2.5517 1.9222 1.6847 2.3517 2.8099 4.7396 4.2882 2.5848 2.7957 2.5056 3.6990 1.1932 6.7912 6.8284 4.8725 4.7583 4.3201 11.5614 4.0578 4.0734 5.6604 3.5806 2.9269 3.3953 1.4848 1.6783 2.8389 2.8032 1.4772 1.4717 2.7956 1.8987 1.4271 2.8341 2.8338 1.4381 1.4334 2.6677 2.6785 5.1724 3.3271 3.9196 1.3831 1.3859 2.6426 2.4912 2.2450 2.2428 2.0935 2.0986 1.3590 1.3489 2.0729 1.5101 1.8157 1.2745 1.2808 1.2228 1.2134 1.8366 1.8084 2.2416 1.2019 1.2009 2.0040 1.7900 2.0191 1.6622 1.4106 1.2390 1.2277 1.4114 1.4111 1.4957 1.4886 4.5647 5.2234 4.4708 4.1366 1.1791 1.1503 1.1496 1.1507 1.3392 1.3451 1.6880 1.3576 2.0580 1.5019 2.4388 2.9154 4.8978 4.9874 5.9485 6.1081 6.4095 5.9991 4.0419 1.0669 1.0669 1.0681 1.0681 1.0650 1.0650 1.0928 1.0928 1.0917 1.0917 1.1044 1.1044 1.0877 1.0877 1.0947 1.0947 1.0907 1.0907 1.0947 1.0946 1.0766 1.0754 1.0772 1.0772 0.0012 0.0018 0.0031 0.0042 0.0063 0.0080 0.0133 0.0191 0.0214 0.0186 0.0303 0.0347 0.0630 0.0622 0.0712 0.0676 0.1559 0.1904 0.0981 0.1212 0.2087 0.2158 0.2337 0.4996 0.3507 0.1940 0.2449 0.2510 0.2597 0.2230 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2.4393 17.8812 12.4308 37.8916 11.6325 18.1925 14.2234 56.4446 29.6966 0.0451 0.9625 0.3198 0.8421 0.6686 61.0469 0.8419 4.7050 115.8872 6.5151 0.0000 0.0026 38.5199 0.0262 18.8055 0.2570 6.9651 8.5163 1.5543 1.8614 25.2238 0.0001 69.4694 0.2044 1.3752 0.0263 2.6249 0.3184 0.0063 87.7733 7.5265 23.5174 0.0920 0.3743 3.9820 1.7311 0.2435 13.4531 0.3309 0.0034 2.2938 0.1272 4.5194 7.6408 3.0141 13.8574 1.5854 6.3029 26.7675 268.4786 4.9884 273.1910 4.6263 33.8198 1.6278 27.2188 128.2001 5.5910 301.2787 43.7081 1.2165 15.7841 0.4005 53.3243 15.7168 99.3708 34.6510 22.1400 37.6054 21.2893 398.6974 3.4444 9.2186 429.4464 3.1337 31.1792 224.5631 7.2964 54.1434 1.3146 346.1493 10.6696 12.6995 393.2740 895.4856 25.7288 186.5359 28.4475 187.2787 29.4470 19.4229 163.9059 182.5850 4.5124 87.3030 121.6796 18.4241 138.0438 74.5694 29.0039 3.3301 44.1620 72.6065 146.3562 13.4472 94.6896 20.8335 44.6454 16.0920 13.9678 33.1807 1.5660 0.3356 8.0316 0.4949 7.3928 14.5126 6.7776 11.4392 8 7 7 7 7 7 7 6 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