Gaussian 09 GINC-KIMIK2024 CBGUSER 000213234 EM64L-G09RevD.01 17-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 396.26719999999966 0 1 AuxInfo=1/0/N:31,30,29,28,13,20,21,18,19,26,27,24,25,17,10,9,16,14,23,22,8,11,15,12,7,6,3,5,4,2,1/E:(6,7)(8,9)(10,11)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,28.1,29.1/rA:55OOOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8s9;s3s8;s4s6s8;s9;s6;s5s7s9;s7;s11s13;s14;s14;s16;s16;s1;s2;s18s22;s19s22;s20s23;s21s23;s1;s2;s28;s29;s10;s13;s17;s6;s7;s18;s19;s20;s21;s24;s25;s26;s27;s28;s28;s29;s29;s3;s30;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2445.inp" -scrdir="/scratch/" chk=000213234.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 000213234 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 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 13 13 14 14 16 16 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 26 27 28 28 28 29 29 29 30 30 30 31 31 31 22 28 23 29 11 49 12 15 12 14 35 15 16 36 10 11 12 10 13 15 32 17 17 33 18 19 20 21 34 24 37 25 38 26 39 27 40 24 25 26 27 41 42 43 44 30 45 46 31 47 48 50 51 52 53 54 55 1.3728 1.4655 1.375 1.4644 1.3378 1.0545 1.2409 1.2155 1.3917 1.4398 1.023 1.4063 1.4362 1.0216 1.4078 1.4208 1.4782 1.3878 1.418 1.4962 1.0937 1.4217 1.3776 1.0943 1.4157 1.4017 1.4152 1.4028 1.0905 1.3857 1.0894 1.3979 1.0971 1.3867 1.0888 1.3975 1.0971 1.4138 1.3992 1.4125 1.3992 1.0888 1.0858 1.0884 1.0857 1.5156 1.1034 1.1034 1.516 1.1034 1.1034 1.0958 1.0994 1.0993 1.0956 1.0993 1.0992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 23 11 12 12 14 15 15 16 10 10 11 10 10 13 8 8 9 3 3 8 4 4 6 9 9 17 6 6 18 5 5 7 7 7 20 11 11 13 14 14 24 14 14 25 16 16 26 16 16 27 1 1 24 2 2 26 18 18 22 19 19 22 20 20 23 21 21 23 1 1 1 30 30 45 2 2 2 31 31 47 28 28 28 50 50 51 29 29 29 53 53 54 1 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 28 29 49 14 35 35 16 36 36 11 12 12 13 15 15 9 32 32 8 17 17 6 8 8 17 33 33 18 19 19 7 9 9 20 21 21 13 34 34 24 37 37 25 38 38 26 39 39 27 40 40 24 25 25 26 27 27 22 41 41 22 42 42 23 43 43 23 44 44 30 45 46 45 46 46 31 47 48 47 48 48 50 51 52 51 52 52 53 54 55 54 55 55 118.1113 118.0126 113.0252 125.9972 118.8086 115.159 125.8776 118.5265 115.4746 117.789 124.1945 118.0164 120.4782 121.1508 118.2987 121.0315 119.6069 119.3614 123.7974 115.0288 121.1737 121.3411 120.3159 118.3428 120.1105 119.1792 120.7102 116.7698 122.8806 120.3485 123.2605 123.8088 112.9307 117.2594 122.5013 120.2375 119.3742 118.4307 122.1939 119.9732 120.6237 119.403 120.0245 120.5633 119.412 120.0219 120.5437 119.4343 120.092 120.4163 119.4915 112.7604 125.8858 121.3538 112.7602 125.8466 121.3931 119.1306 121.6398 119.2295 119.1693 119.1355 121.6952 119.1189 121.6138 119.2673 119.1363 119.1562 121.7075 103.002 108.3689 108.392 112.8898 112.8793 110.838 103.0532 108.4084 108.4288 112.856 112.8476 110.7908 111.4105 111.2704 111.2921 108.0963 108.1115 106.4523 111.4183 111.231 111.2513 108.1338 108.1474 106.455 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 28 22 22 22 29 29 23 23 23 49 49 14 14 35 35 12 12 35 35 16 16 36 36 15 15 36 36 11 11 12 12 10 10 12 12 10 10 11 11 13 13 15 15 10 10 15 15 10 10 13 13 3 3 8 8 9 9 33 33 6 6 19 19 6 6 18 18 7 7 21 21 7 7 20 20 14 14 37 37 14 14 38 38 16 16 39 39 16 16 40 40 1 1 25 25 1 1 24 24 2 2 27 27 2 2 26 26 1 1 1 45 45 45 46 46 46 2 2 2 47 47 47 48 48 48 1 1 1 1 1 2 2 2 2 2 3 3 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 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 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 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 22 22 28 28 28 23 23 29 29 29 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 10 10 10 10 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 24 25 30 45 46 26 27 31 47 48 8 17 4 8 4 8 18 19 18 19 5 9 5 9 20 21 20 21 9 32 9 32 3 17 3 17 4 6 4 6 8 32 8 32 17 33 17 33 5 7 5 7 13 34 13 34 11 34 11 34 24 37 24 37 25 38 25 38 26 39 26 39 27 40 27 40 22 41 22 41 22 42 22 42 23 43 23 43 23 44 23 44 18 41 18 41 19 42 19 42 20 43 20 43 21 44 21 44 50 51 52 50 51 52 50 51 52 53 54 55 53 54 55 53 54 55 179.577 -0.4609 -179.7183 60.4602 -59.8984 179.5182 -0.5154 -179.7219 60.451 -59.8951 -0.6607 179.2719 0.1778 -179.9515 -177.5542 2.3165 -175.5463 4.8259 2.2582 -177.3697 0.8172 -179.2502 -174.985 4.9476 -177.0045 3.4753 -1.0897 179.3901 0.4754 -179.6828 -179.466 0.3758 178.2755 -1.6531 -1.7794 178.292 -174.8547 5.2732 5.204 -174.6681 1.4116 -178.4305 178.2657 -1.5764 -2.1698 177.78 -179.1122 0.8377 -115.8031 64.2647 61.1178 -118.8144 -179.0092 1.3725 0.9253 -178.693 0.9904 -179.4062 -178.9587 0.6447 -179.4976 0.6125 0.1402 -179.7497 179.5208 -0.6497 -0.0942 179.7354 -179.3384 0.753 0.1932 -179.7154 179.3292 -0.8433 -0.1772 179.6503 -0.0957 -179.9966 179.7956 -0.1053 0.0056 179.9426 -179.8259 0.1111 -0.0866 -179.9985 179.823 -0.0889 0.0555 179.9794 -179.7736 0.1502 179.9712 -0.1254 0.0072 179.9106 -179.9207 0.144 0.0384 -179.8969 179.9329 -0.1531 -0.0353 179.8787 -179.9125 0.1657 0.0512 -179.8706 179.8918 59.1832 -59.3652 -63.4568 175.8346 57.2862 63.2181 -57.4906 -176.039 179.9043 59.1697 -59.3297 -63.3833 175.882 57.3826 63.1718 -57.5628 -176.0622 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 286 330 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 55 55 55 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= 27495 NPrTT= 141438 LenC2= 18022 LenP2D= 53938. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 358 RedAO= T EigKep= 4.45D-04 NBF= 358 NBsUse= 358 1.00D-06 EigRej= -1.00D+00 NBFU= 358 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 286 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00372 0.00553 0.00558 0.00567 0.00827 0.00843 0.01169 0.01217 0.01440 0.01477 0.01613 0.01637 0.01666 0.01684 0.01737 0.01747 0.01930 0.01955 0.01960 0.01978 0.02006 0.02019 0.02025 0.02044 0.02051 0.02052 0.02055 0.02078 0.02083 0.02091 0.02092 0.02095 0.02102 0.02108 0.02110 0.02115 0.02127 0.02154 0.02159 0.02200 0.02268 0.04050 0.04740 0.05452 0.05456 0.05613 0.05717 0.05770 0.05772 0.05780 0.05827 0.09653 0.11014 0.11050 0.13480 0.13484 0.14661 0.15377 0.15592 0.15985 0.15989 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16020 0.16054 0.16112 0.20212 0.21243 0.21940 0.21960 0.22010 0.22150 0.22358 0.22636 0.22950 0.22983 0.23255 0.23531 0.23922 0.24070 0.24299 0.24564 0.24822 0.24999 0.25000 0.25003 0.25007 0.25284 0.25373 0.28297 0.30365 0.30777 0.30920 0.32902 0.33273 0.33306 0.33310 0.33314 0.33625 0.33755 0.33763 0.33771 0.33838 0.34035 0.34051 0.34154 0.34177 0.34326 0.34453 0.34738 0.34853 0.34928 0.34952 0.34991 0.35299 0.35320 0.35651 0.36346 0.36614 0.38570 0.39378 0.39846 0.40578 0.40596 0.40660 0.41045 0.41349 0.42542 0.42788 0.43391 0.43845 0.44151 0.44198 0.44231 0.44600 0.44730 0.45324 0.45726 0.46645 0.46966 0.47400 0.47886 0.48911 0.50268 0.50417 0.52724 0.60057 0.75234 0.93115 1.13714 RFO step: Lambda=-1.11032285D-07. 1 2 0.00104863 0.00000054 0.00000030 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 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 2.64699 2.79366 2.65244 2.79037 2.59062 1.96436 2.45338 2.40374 2.60505 2.69956 1.93030 2.63939 2.69541 1.93182 2.68626 2.72616 2.81372 2.66575 2.69560 2.84167 2.07595 2.68696 2.64057 2.06837 2.68950 2.67805 2.68986 2.67906 2.06624 2.64996 2.07498 2.66748 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2.10191 2.05603 2.12521 2.10771 2.09616 2.07931 2.09414 2.08276 2.10626 2.10889 2.09429 2.08000 2.09542 2.08081 2.10691 2.01508 2.18184 2.08627 2.01467 2.18249 2.08601 2.09399 2.11579 2.07340 2.10316 2.06741 2.11261 2.09421 2.11583 2.07315 2.10320 2.06763 2.11235 1.86421 1.90796 1.90766 1.94334 1.94372 1.89641 1.86421 1.90948 1.90925 1.94276 1.94279 1.89495 1.92074 1.93191 1.93185 1.89346 1.89358 1.89129 1.92163 1.93131 1.93136 1.89391 1.89383 1.89079 3.13956 0.00006 3.14126 1.03663 -1.03702 3.13447 -0.00351 -3.13336 1.04505 -1.02867 -0.04094 3.11292 0.05050 -3.10674 -3.04483 0.08111 -3.10448 0.04252 -0.00836 3.13864 0.08729 -3.06687 -2.96084 0.16818 -3.10368 0.04476 -0.05459 3.09385 0.03545 -3.13155 -3.10480 0.01139 3.08616 -0.06790 -0.05668 3.07244 -2.98875 0.16827 0.15418 -2.97199 0.02500 -3.09154 3.12110 0.00457 -0.05456 3.09243 3.12984 -0.00636 -2.61856 0.53532 0.47800 -2.65130 -3.11343 0.02132 0.04013 -3.10832 0.02202 -3.11245 -3.12514 0.02358 -3.13436 0.00972 0.00209 -3.13702 3.13292 -0.01597 -0.00315 3.13114 -3.13215 0.01178 0.00291 -3.13635 3.12945 -0.02244 -0.00518 3.12611 0.00014 -3.14032 3.13927 -0.00119 0.00201 3.14082 -3.13218 0.00663 0.00068 -3.13934 3.13996 -0.00006 0.00393 3.14113 -3.12721 0.01000 -3.14094 -0.00045 -0.00131 3.13918 3.13966 0.00092 0.00024 -3.13850 -3.14019 -0.00013 -0.00199 3.13807 3.13754 0.00045 -0.00031 -3.13740 -3.14144 1.04889 -1.04848 -1.05959 3.13074 1.03337 1.06004 -1.03282 -3.13019 -3.13918 1.05040 -1.04564 -1.05581 3.13377 1.03773 1.06089 -1.03271 -3.12875 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000108 0.000017 0.004744 0.001049 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.101344e-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 1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 13 13 14 14 16 16 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 26 27 28 28 28 29 29 29 30 30 30 31 31 31 22 28 23 29 11 49 12 15 12 14 35 15 16 36 10 11 12 10 13 15 32 17 17 33 18 19 20 21 34 24 37 25 38 26 39 27 40 24 25 26 27 41 42 43 44 30 45 46 31 47 48 50 51 52 53 54 55 1.4007 1.4783 1.4036 1.4766 1.3709 1.0395 1.2983 1.272 1.3785 1.4285 1.0215 1.3967 1.4263 1.0223 1.4215 1.4426 1.489 1.4107 1.4264 1.5037 1.0985 1.4219 1.3973 1.0945 1.4232 1.4172 1.4234 1.4177 1.0934 1.4023 1.098 1.4116 1.0906 1.4031 1.0981 1.4122 1.0912 1.4186 1.417 1.418 1.4166 1.0938 1.0937 1.0939 1.0938 1.5258 1.1094 1.1094 1.5262 1.1097 1.1096 1.1051 1.1032 1.1032 1.1052 1.1033 1.1033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 22 23 11 12 12 14 15 15 16 10 10 11 10 10 13 8 8 9 3 3 8 4 4 6 9 9 17 6 6 18 5 5 7 7 7 20 11 11 13 14 14 24 14 14 25 16 16 26 16 16 27 1 1 24 2 2 26 18 18 22 19 19 22 20 20 23 21 21 23 1 1 1 30 30 45 2 2 2 31 31 47 28 28 28 50 50 51 29 29 29 53 53 54 1 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 28 29 49 14 35 35 16 36 36 11 12 12 13 15 15 9 32 32 8 17 17 6 8 8 17 33 33 18 19 19 7 9 9 20 21 21 13 34 34 24 37 37 25 38 38 26 39 39 27 40 40 24 25 25 26 27 27 22 41 41 22 42 42 23 43 43 23 44 44 30 45 46 45 46 46 31 47 48 47 48 48 50 51 52 51 52 52 53 54 55 54 55 55 117.7996 117.6964 106.7011 129.0894 116.4605 114.4039 128.5588 116.2391 115.0088 118.2849 124.2168 117.4983 118.7457 123.5445 117.6608 121.7914 119.8063 118.3867 122.1901 118.0715 119.7349 121.4544 120.0487 118.4915 120.8655 118.0321 121.1017 116.898 123.8655 119.2359 123.4655 121.4397 115.0907 117.3975 123.5062 119.0951 120.4339 117.7997 121.7652 120.7639 120.1003 119.1357 119.9862 119.3343 120.6782 120.8314 119.9929 119.1755 120.0597 119.2224 120.7151 115.4561 125.0105 119.5334 115.433 125.0482 119.5185 119.9777 121.2257 118.7966 120.5028 118.4537 121.0434 119.9898 121.2279 118.7822 120.5049 118.4661 121.0285 106.8136 109.3161 109.3001 111.3459 111.3671 108.6554 106.8139 109.4032 109.3906 111.3131 111.3137 108.5717 110.0511 110.6902 110.6865 108.4872 108.4941 108.3627 110.1017 110.6555 110.6587 108.5132 108.5089 108.3346 -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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 28 28 22 22 22 29 29 23 23 23 49 49 14 14 35 35 12 12 35 35 16 16 36 36 15 15 36 36 11 11 12 12 10 10 12 12 10 10 11 11 13 13 15 15 10 10 15 15 10 10 13 13 3 3 8 8 9 9 33 33 6 6 19 19 6 6 18 18 7 7 21 21 7 7 20 20 14 14 37 37 14 14 38 38 16 16 39 39 16 16 40 40 1 1 25 25 1 1 24 24 2 2 27 27 2 2 26 26 1 1 1 45 45 45 46 46 46 2 2 2 47 47 47 48 48 1 1 1 1 1 2 2 2 2 2 3 3 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 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 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 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 22 22 28 28 28 23 23 29 29 29 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 10 10 10 10 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 24 25 30 45 46 26 27 31 47 48 8 17 4 8 4 8 18 19 18 19 5 9 5 9 20 21 20 21 9 32 9 32 3 17 3 17 4 6 4 6 8 32 8 32 17 33 17 33 5 7 5 7 13 34 13 34 11 34 11 34 24 37 24 37 25 38 25 38 26 39 26 39 27 40 27 40 22 41 22 41 22 42 22 42 23 43 23 43 23 44 23 44 18 41 18 41 19 42 19 42 20 43 20 43 21 44 21 44 50 51 52 50 51 52 50 51 52 53 54 55 53 54 55 53 54 179.888 0.0074 179.9789 59.3915 -59.4173 179.5911 -0.2018 -179.5266 59.8765 -58.936 -2.3355 178.3519 2.8622 -177.9878 -174.502 4.6479 -177.8694 2.4422 -0.4605 179.8511 5.0017 -175.73 -169.6494 9.6189 -177.8336 2.5597 -3.1276 177.2658 2.027 -179.435 -177.8957 0.6423 176.8131 -3.8854 -3.2589 176.0426 -171.2575 9.5803 8.8192 -170.343 1.4313 -177.1268 178.8234 0.2654 -3.1201 177.1783 179.3338 -0.3677 -150.068 30.6474 27.3505 -151.9341 -178.3712 1.2352 2.2988 -178.0949 1.2563 -178.3341 -179.0513 1.3583 -179.585 0.5565 0.1184 -179.7401 179.5032 -0.9116 -0.1783 179.4069 -179.4559 0.6755 0.1688 -179.6998 179.304 -1.2896 -0.2963 179.11 0.0081 -179.9283 179.8679 -0.0684 0.1137 179.9569 -179.4659 0.3774 0.034 -179.871 179.9036 -0.0014 0.2243 179.9722 -179.1731 0.5748 -179.962 -0.0241 -0.0744 179.8634 179.8897 0.0506 0.0137 -179.8255 -179.9145 -0.0072 -0.1094 179.7979 179.7655 0.0242 -0.0195 -179.7609 -179.9902 60.0979 -60.0721 -60.709 179.3791 59.2091 60.7361 -59.1758 -179.3458 -179.8624 60.1828 -59.9109 -60.4939 179.5513 59.4576 60.7841 -59.1706 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 396.26719999999966 AuxInfo=1/0/N:31,30,29,28,13,20,21,18,19,26,27,24,25,17,10,9,16,14,23,22,8,11,15,12,7,6,3,5,4,2,1/E:(6,7)(8,9)(10,11)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,28.1,29.1/rA:55OOOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8s9;s3s8;s4s6s8;s9;s6;s5s7s9;s7;s11s13;s14;s14;s16;s16;s1;s2;s18s22;s19s22;s20s23;s21s23;s1;s2;s28;s29;s10;s13;s17;s6;s7;s18;s19;s20;s21;s24;s25;s26;s27;s28;s28;s29;s29;s3;s30;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1811758 0.0452443 0.0371411 -14.05359 -14.03874 -10.02514 -10.00623 -9.98208 -9.96344 -9.95897 -9.95673 -9.95537 -9.95454 -9.94605 -9.93120 -9.93001 -9.92132 -9.92097 -9.91658 -9.91091 -9.90958 -9.90793 -9.90779 -9.90471 -9.90182 -9.90160 -9.89734 -9.89322 -9.88993 -1.00214 -0.98208 -0.98197 -0.97586 -0.97201 -0.87557 -0.86195 -0.80189 -0.78457 -0.77673 -0.72376 -0.71364 -0.70974 -0.69889 -0.69339 -0.68637 -0.66612 -0.65723 -0.60640 -0.59509 -0.59251 -0.58552 -0.58425 -0.56538 -0.55024 -0.53822 -0.53418 -0.52309 -0.51338 -0.49539 -0.49471 -0.48449 -0.47700 -0.46607 -0.45051 -0.44034 -0.43946 -0.43501 -0.42492 -0.41901 -0.41275 -0.40773 -0.40356 -0.40002 -0.39538 -0.39019 -0.38367 -0.38177 -0.37262 -0.36902 -0.36879 -0.36608 -0.35781 -0.35641 -0.35406 -0.35246 -0.34907 -0.34264 -0.33778 -0.33615 -0.32863 -0.32408 -0.32229 -0.31760 -0.30791 -0.30303 -0.30162 -0.29397 -0.28450 -0.27988 -0.25552 -0.24926 -0.24391 -0.23777 -0.23128 -0.22955 -0.21599 -0.20237 -0.18284 -0.17594 -0.08457 -0.05423 -0.04308 -0.03706 -0.03090 -0.02115 0.00587 0.01609 0.02891 0.05332 0.05845 0.06550 0.07609 0.08409 0.08578 0.08738 0.09174 0.10254 0.10474 0.10966 0.11381 0.11517 0.12016 0.13103 0.13957 0.14680 0.14989 0.15380 0.15523 0.15749 0.15767 0.15927 0.16110 0.16219 0.16479 0.16641 0.17506 0.17718 0.18246 0.18606 0.18812 0.18993 0.19155 0.19681 0.20572 0.21042 0.21636 0.21909 0.22487 0.22813 0.23451 0.24406 0.24786 0.25267 0.25727 0.25910 0.26135 0.26343 0.26843 0.27148 0.27177 0.27779 0.28432 0.28946 0.29028 0.29213 0.29726 0.29834 0.30132 0.30393 0.30721 0.31092 0.31287 0.31600 0.31980 0.32517 0.32614 0.33420 0.34475 0.34838 0.35080 0.35561 0.35617 0.35988 0.36587 0.37013 0.37047 0.37454 0.37707 0.38017 0.38707 0.38976 0.39106 0.39409 0.39816 0.40132 0.40685 0.41150 0.41916 0.42003 0.42210 0.42770 0.42995 0.43054 0.43693 0.44289 0.44700 0.44875 0.45192 0.45815 0.46975 0.48011 0.48771 0.49083 0.49312 0.49358 0.49837 0.50524 0.51961 0.52710 0.52909 0.53107 0.55759 0.56673 0.57470 0.58089 0.58890 0.60754 0.61799 0.62341 0.62862 0.63207 0.63571 0.64947 0.65028 0.65483 0.67091 0.67364 0.69416 0.70156 0.70692 0.71160 0.72899 0.73087 0.73719 0.76238 0.77168 0.78739 0.79213 0.81108 0.81661 0.81843 0.82727 0.83273 0.85683 0.85789 0.87039 0.87699 0.89118 0.90851 0.91246 0.92143 0.92395 0.93104 0.93459 0.94206 0.94870 0.95762 0.96282 0.97139 0.97352 0.98275 0.99955 1.01055 1.01486 1.02307 1.03886 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0.00000 0.00015 0.00003 0.00041 0.00000 0.00383 -0.00012 0.00013 -0.00002 -0.00166 -0.00006 0.00003 -0.00160 0.00027 0.00044 -0.00361 0.00044 0.00211 -0.00074 0.00152 0.00012 0.00118 -0.00074 -0.00514 0.00046 0.01173 0.00614 0.01215 -0.00361 0.01290 -0.00911 -0.01772 -0.00170 0.00058 -0.00719 -0.01092 -0.00228 0.00117 -0.00112 -0.00377 -0.00081 0.00140 0.00008 -0.04875 -0.00457 -0.01770 0.00168 0.00024 -0.00304 -0.02222 0.00189 -0.00690 0.00217 -0.00032 -0.00570 -0.00609 0.01929 0.03754 0.00027 -0.00281 0.05890 -0.06444 0.03211 -0.00795 -0.06957 0.03888 0.00366 0.02447 -0.10766 0.00435 0.03817 0.00026 0.00827 -0.08518 0.00083 0.02317 -0.00342 -0.01450 -0.04096 0.00011 0.01746 -0.00131 -0.00182 0.00260 -0.00414 -0.03213 -0.00137 -0.01270 -0.00024 0.03361 -0.02174 -0.01842 0.02954 0.01563 -0.00378 0.05732 0.01924 -0.13559 -0.01613 0.16018 -0.49557 0.12637 -0.45371 0.11536 -0.00115 -0.36523 -0.12453 -0.09771 0.20463 0.11236 -0.00558 0.01188 0.01308 -0.04765 -0.10907 0.10175 -0.37033 -0.29893 -1.33018 -0.09782 -0.11280 -0.08244 -0.41780 0.06105 -0.44381 0.64320 -0.06764 0.59918 1.22985 0.09622 -0.44174 0.47044 0.20676 0.16286 -0.15157 0.02735 -0.08244 0.02864 -0.05063 -0.04681 0.21508 -0.08374 0.08951 -0.02879 -0.00151 -0.06964 -0.02555 0.15875 0.19943 -0.13198 0.05535 0.08788 -0.43400 0.09578 -0.14182 -0.05120 -0.24280 0.05425 0.01072 0.01286 0.02971 0.00164 0.02963 -0.04095 -0.03616 -0.00035 -0.01001 0.05640 0.17991 -0.00688 0.03586 -0.04630 -0.12555 0.08572 0.03224 -0.05196 0.00252 -0.11054 0.03202 0.02431 0.08153 -0.05557 -0.11870 0.09569 0.15603 -0.30489 0.03366 -0.09100 0.20069 0.01949 0.02263 0.08469 0.09326 -0.06201 0.17130 0.06365 0.19987 -0.19192 0.03063 0.27820 0.05115 0.28067 -0.10108 -0.11261 0.22098 0.35721 0.03617 0.48948 -0.22814 -0.17513 -0.07688 0.07572 0.17615 0.25480 -0.00609 -0.14201 0.04816 0.06015 0.01324 -0.00605 0.22600 -0.02289 -0.20147 -0.24622 0.08106 0.06874 0.01607 0.04813 0.04314 0.00272 0.01276 -0.14648 -0.03925 -0.09619 -0.20895 0.02003 0.07615 -0.07867 -0.11273 -0.06389 0.16238 0.43413 0.34137 -0.73183 -0.26055 0.02759 -0.03758 0.44330 -0.03339 0.07533 -0.62528 0.18842 0.72759 -0.31134 0.16202 0.40965 0.05062 -0.53196 0.14732 0.31599 0.22557 0.27543 0.01872 -0.02154 -0.05143 0.00980 1.88955 0.18214 -1.13853 -0.04331 -0.18999 -0.57177 -0.12451 -0.08382 -0.02771 0.00888 -0.02525 0.03753 0.09237 -0.00755 -0.02990 0.06444 -0.04036 -0.00498 0.08502 0.28982 0.06291 -0.05034 0.00201 -0.02448 0.01344 0.02385 0.05601 0.03955 -0.02371 0.00380 0.05320 -0.01827 -0.02854 0.00685 0.00467 0.00269 -0.01494 -0.01578 0.00576 -0.00008 -0.08485 -0.03768 0.00079 -0.00845 0.02290 -0.00037 -0.00393 -0.00037 -0.01718 0.00835 -0.00512 -0.08983 -0.10176 0.00149 -0.00097 0.00163 0.00386 0.00010 -0.00156 -0.00094 0.00001 0.00052 0.00017 0.00008 -0.00086 0.00004 -0.00265 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 0.9108 -3.9506 1.1624 4.2176 -135.0474 -187.6453 -184.5059 -2.2507 3.6760 5.7414 34.0188 -18.5791 -15.4397 -2.2507 3.6760 5.7414 120.6761 36.5031 17.0985 -22.9807 -157.0989 -45.2000 -1.3488 2.0944 -0.8294 -31.8449 -22492.7660 -6896.8965 -747.2832 241.9200 1503.2976 46.3459 -42.9429 816.9988 -82.5127 -5672.4468 -5019.8369 -1319.3692 127.2356 273.3718 128.3556 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 396.26719999999966 AuxInfo=1/0/N:31,30,29,28,13,20,21,18,19,26,27,24,25,17,10,9,16,14,23,22,8,11,15,12,7,6,3,5,4,2,1/E:(6,7)(8,9)(10,11)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,28.1,29.1/rA:55OOOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8s9;s3s8;s4s6s8;s9;s6;s5s7s9;s7;s11s13;s14;s14;s16;s16;s1;s2;s18s22;s19s22;s20s23;s21s23;s1;s2;s28;s29;s10;s13;s17;s6;s7;s18;s19;s20;s21;s24;s25;s26;s27;s28;s28;s29;s29;s3;s30;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1594407 0.0482574 0.0374917 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= 316 316 316 316 316 MxSgAt= 55 MxSgA2= 55. 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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= 27495 NPrTT= 141438 LenC2= 18089 LenP2D= 53968. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 358 RedAO= T EigKep= 4.50D-04 NBF= 358 NBsUse= 358 1.00D-06 EigRej= -1.00D+00 NBFU= 358 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= 318 318 318 318 318 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1412.23517336874 -1412.41117479432 -0.176001425577 -1412.52299251677 -0.111817722457 -1411.65085311426 0.872139402509 -1412.71834713704 -1.067494022773 -1412.78279216863 -0.064445031599 -1412.79297488437 -0.010182715737 -1412.79438477230 -0.001409887924 -1412.79447615263 -0.000091380331 -1412.79449170480 -0.000015552177 -1412.79440835778 0.000083347025 -1412.79442377118 -0.000015413402 -1412.79441922690 0.000004544275 -1412.79442440416 -0.000005177260 -1412.79442457441 -0.000000170246 -1412.79442457667 -0.000000002257 -1412.79442457699 -0.000000000317 -1412.79442457704 -0.000000000050 -1412.79442458 18 1.407277151844e+03 -8.647084161303e+03 3.151626487129e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 407448 IEndB= 407448 NGot= 939524096 MDV= 939261811 LenX= 939261811 LenY= 939133206 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. 3.58339468e-01 -1.55429859e+00 4.57323599e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007884715 -0.009276735 -0.001638269 -0.008872264 -0.007899657 0.002857447 0.048326059 0.013394984 0.007153676 0.056191181 0.036240105 0.015396870 -0.041128636 0.021066379 -0.058804743 0.005970083 -0.000072506 0.000619119 -0.007212740 -0.003782296 -0.003495002 0.001409722 -0.003676880 -0.001632928 -0.011479673 0.001681403 -0.000760709 0.003400655 -0.008602417 0.001538615 -0.012175025 0.001041690 -0.000240541 -0.047881925 -0.035264966 -0.014665225 -0.012764493 -0.001125481 -0.003436067 -0.019644271 0.009054618 -0.000413259 0.036576616 -0.023139051 0.058768768 0.016758775 0.008601780 0.002577523 0.008021699 0.003143071 0.000710995 -0.005302695 0.002918627 0.000118032 0.006144571 0.014750978 0.006312031 0.004653651 0.002773746 0.000630949 0.000115296 0.008836361 -0.014187654 -0.007957256 -0.008474765 -0.004032748 0.003798839 -0.004159916 0.010185684 0.000883225 0.000029367 0.000194540 0.003040992 -0.000639004 0.000286138 -0.000277766 0.000242228 -0.000431427 -0.003153166 -0.001329581 -0.000989125 -0.004875749 -0.007920568 -0.003341206 0.002098272 -0.004378798 0.008707433 0.007956639 -0.003984423 0.000082824 -0.007423900 -0.004168258 -0.001240351 -0.003385290 -0.002005206 -0.000096417 -0.000538201 -0.000072069 -0.000150800 0.001492260 0.001284069 0.000687291 0.001920330 0.002429116 0.000494727 0.002136314 0.002372326 -0.001165125 -0.005363518 -0.000691122 -0.001231509 -0.002781397 -0.005451202 -0.002415520 0.004612233 0.000659625 0.003738201 0.000775591 -0.002662937 0.005158227 0.000879116 -0.002807856 -0.000748789 0.004657513 0.001357342 0.001329985 -0.001547993 -0.002314395 0.001941121 -0.003659366 -0.000139108 -0.003651193 0.004156988 0.002277337 0.002672641 0.004433688 0.002938624 0.000538501 -0.002376957 0.000002793 -0.004948990 -0.003438079 0.001755069 -0.003782034 -0.026257927 0.001328012 -0.002614742 0.006151679 0.000989760 0.001425177 -0.000564260 0.002083959 -0.003367289 -0.001803977 -0.000189965 0.003616053 -0.004991018 -0.000647202 -0.004173915 -0.000662666 0.003583639 0.001755186 0.003073507 -0.001960645 -0.001842178 0.058804743 0.012638576 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1412.82003349500 -1412.82005818701 -0.000024692005 -1412.82005779473 0.000000392280 -1412.82005831548 -0.000000520749 -1412.82005832664 -0.000000011160 -1412.82005833849 -0.000000011848 -1412.82005833885 -0.000000000365 -1412.82005833883 0.000000000023 -1412.82005833884 -0.000000000015 -1412.82005834 9 1.405990319376e+03 -8.611948115007e+03 3.134509079129e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 407448 IEndB= 407448 NGot= 939524096 MDV= 939261811 LenX= 939261811 LenY= 939133206 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 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V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.797868 -18.789767 -18.780321 -18.768136 -18.739878 -14.067276 -14.048584 -10.033772 -10.011178 -9.988082 -9.973531 -9.965624 -9.963993 -9.963928 -9.957707 -9.954229 -9.943227 -9.942926 -9.932203 -9.926828 -9.925107 -9.918039 -9.917726 -9.917262 -9.917124 -9.915234 -9.909512 -9.908904 -9.904740 -9.899843 -9.895156 -0.987686 -0.973905 -0.965470 -0.958968 -0.953087 -0.886455 -0.867502 -0.800813 -0.785771 -0.775431 -0.725247 -0.713049 -0.709062 -0.699356 -0.694576 -0.684710 -0.673848 -0.663282 -0.611610 -0.599108 -0.594452 -0.587457 -0.584978 -0.567230 -0.554239 -0.542147 -0.538497 -0.524315 -0.516297 -0.498326 -0.493657 -0.482577 -0.481725 -0.466577 -0.454508 -0.440390 -0.437055 -0.430794 -0.425776 -0.419015 -0.412309 -0.411879 -0.405584 -0.402073 -0.393635 -0.389417 -0.387949 -0.382375 -0.375997 -0.371581 -0.370051 -0.369465 -0.359425 -0.356570 -0.353529 -0.351617 -0.349287 -0.346865 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1.225702 1.238212 1.270542 1.273620 1.301417 1.305776 1.327633 1.359651 1.375818 1.410510 1.423076 1.447804 1.470046 1.478406 1.693846 1.709962 1.760788 1.804055 1.808572 22.245614 22.289323 22.314597 22.490732 22.491780 22.497788 22.520218 22.534877 22.542887 22.562019 22.571556 22.585888 22.601728 22.614501 22.620682 22.622868 22.625889 22.677238 22.701104 22.708954 22.714902 22.765630 22.773241 22.778535 31.492624 31.502468 41.539504 41.545173 41.559278 41.559704 41.568204 29.116060 29.116124 29.115692 29.117465 29.117389 22.044242 22.044589 15.956767 15.956502 15.955912 15.956831 15.956797 15.956885 15.959578 15.959604 15.956843 15.952917 15.953625 15.953117 15.954766 15.954407 15.954480 15.954486 15.953852 15.954864 15.954105 15.954586 15.954507 15.954201 15.956332 15.956361 2.378211 2.526558 2.524872 2.567888 2.426452 2.148419 2.119251 1.564421 1.591862 1.594060 1.654172 1.628368 1.594110 1.650680 1.612717 1.611040 1.740194 1.770918 1.769329 1.730969 1.492826 1.552070 1.458994 1.591956 1.518506 1.577393 1.640233 1.556345 1.469502 1.254355 1.425428 1.593524 1.624279 1.692176 1.659474 1.484941 1.039938 1.033765 1.506478 1.481261 1.258405 1.280566 1.406214 1.290755 1.837988 1.390144 1.328107 1.346761 1.491399 1.465061 1.763758 1.217797 1.506738 1.259628 1.515003 1.382758 1.450188 1.404888 1.458966 1.723596 1.227715 1.465526 1.247328 1.484284 2.042645 1.422142 1.512059 1.621769 2.063224 2.048147 1.865885 1.306268 1.853811 1.167021 2.489617 1.170820 1.951909 2.227519 1.800538 1.786396 1.787307 1.863781 1.380882 1.377967 1.640248 1.748304 1.906977 1.661339 1.814644 1.631666 1.934803 1.885475 1.470074 1.239419 1.264461 1.357592 1.434666 1.741478 1.466833 1.635519 1.574583 1.655083 1.692824 1.718009 1.335742 1.696665 1.558503 1.760138 1.527771 1.450543 1.524884 1.215772 1.377715 1.517820 1.229742 1.523278 1.490049 1.371086 1.673952 1.097908 1.255363 1.119093 1.486279 1.323053 1.909346 2.140361 1.907658 1.348849 1.208084 1.425253 1.434961 1.292363 1.538967 2.019622 1.239193 1.401995 1.573643 1.392535 1.262682 1.666811 1.395057 1.725687 1.469183 1.331003 1.347302 1.467294 1.396343 1.346229 1.560367 1.402167 1.797380 1.664327 1.813904 1.691537 1.737808 1.460682 1.937833 1.637781 1.614475 1.770310 1.851907 1.748559 1.822956 1.886231 1.728442 1.740140 1.573827 1.821751 1.896851 1.629927 1.743927 1.956718 2.091260 2.127003 1.789959 1.571052 2.051647 1.879560 2.187532 2.087387 2.034577 1.911792 1.508630 2.561185 1.561187 2.399141 2.461853 2.262399 2.118413 1.821233 2.364219 2.164530 1.912369 2.135672 2.235194 1.886986 1.886481 2.033267 1.991941 2.207187 2.275947 1.863167 2.246787 2.379484 2.116666 2.080376 2.313812 2.424837 2.599838 3.036662 2.985500 2.726328 3.105525 2.445500 2.349295 2.088524 2.037073 2.091609 2.107446 2.761254 2.533223 2.545679 2.446359 2.544014 2.417923 2.407153 2.449992 2.452765 2.565315 2.790083 2.738169 2.642550 2.606250 2.790579 2.850079 2.882590 2.876652 2.754045 2.605016 2.549562 2.714979 2.861266 2.800774 2.852384 2.807284 2.930283 2.988125 2.734215 2.828674 2.880133 2.811208 2.717917 2.916360 2.791619 2.819183 2.964699 2.884758 2.941342 3.017626 2.900753 2.468114 2.474162 2.641812 2.636792 2.613329 2.605230 2.928583 2.854800 2.794204 2.846825 2.894859 2.912024 2.867414 2.817468 2.747328 2.747357 2.784686 2.859147 2.939160 2.642057 2.643971 2.728558 2.793407 2.805816 2.864986 2.896489 3.743940 3.290849 3.533997 3.134208 3.298864 5.174285 5.120474 5.134337 5.350179 5.365314 57.410932 57.408992 57.409695 57.412474 57.405141 57.404824 57.404440 57.407576 57.408415 57.407704 57.407899 57.402089 57.401479 57.392858 57.383295 57.391162 57.383965 57.391799 57.398034 57.397614 57.397091 57.383175 57.383505 57.383894 80.070927 80.071798 105.842278 105.846736 105.844153 105.841560 105.841565 1.405990319376D+03 PT10047.600S 2017-11-17T10:47:17.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13230 0.85935 0.94411 0.89994 0.98873 1.16963 1.28928 0.14891 0.36592 0.45390 1.13230 0.85935 0.94378 0.90023 1.05409 1.21389 1.17970 0.21936 0.39346 0.35881 1.13223 0.85951 0.94208 0.89012 1.02216 1.21041 1.24486 0.20790 0.40783 0.49039 1.13235 0.85937 0.95357 0.87275 1.14607 1.21088 1.07832 0.29258 0.40193 0.40725 1.13242 0.85925 0.96971 0.84316 1.18181 1.15510 1.08203 0.32344 0.39589 0.26784 1.15912 0.83111 0.81924 0.76967 0.98274 0.98667 1.14972 0.19870 0.14335 0.45114 1.15918 0.83107 0.82392 0.76154 1.01647 1.06707 1.02463 0.26461 0.30345 0.22683 1.17418 0.81388 0.74039 0.45131 0.90503 0.90330 0.85534 -0.08190 -0.15313 0.24938 1.17424 0.81385 0.74719 0.44204 0.90885 0.91764 0.81793 -0.14298 -0.15846 0.21876 1.17432 0.81387 0.74563 0.57684 0.92537 0.93263 0.77901 0.08342 0.21552 0.24869 1.17442 0.81384 0.77728 0.32609 0.85284 0.91317 0.77953 0.01123 0.03355 0.17231 1.17443 0.81391 0.78745 0.20426 0.90741 0.85052 0.76889 0.05079 0.08601 0.14475 1.17439 0.81397 0.75641 0.54544 0.95453 0.91584 0.74542 0.16020 0.07027 0.21854 1.17434 0.81409 0.76115 0.31067 0.85472 0.88226 0.85144 -0.16029 -0.11931 0.15183 1.17442 0.81388 0.78474 0.27891 0.89434 0.81104 0.82593 0.10052 0.15620 0.10196 1.17434 0.81410 0.76161 0.30646 0.82679 0.83705 0.92524 -0.05592 0.04827 -0.12678 1.17432 0.81405 0.75182 0.53244 0.90864 0.94552 0.78827 0.01511 0.17793 0.24148 1.17432 0.81408 0.74798 0.54223 0.93707 0.90089 0.80374 0.20235 0.07879 0.24085 1.17432 0.81399 0.74938 0.56786 0.89442 0.95891 0.78328 -0.00457 0.16001 0.22169 1.17432 0.81409 0.74806 0.53581 0.90210 0.85026 0.88897 0.20515 0.17335 0.14176 1.17432 0.81401 0.74824 0.57008 0.86978 0.85981 0.90792 0.05575 0.17273 0.15798 1.17441 0.81401 0.77825 0.27647 0.85377 0.87242 0.83203 -0.10370 -0.00617 0.16265 1.17441 0.81401 0.77781 0.27492 0.80871 0.81843 0.93177 -0.01328 0.09840 -0.03160 1.17432 0.81408 0.75045 0.53704 0.90228 0.93499 0.80344 0.04709 0.16862 0.22930 1.17427 0.81407 0.74470 0.53256 0.94437 0.89686 0.81825 0.14370 0.04296 0.26386 1.17432 0.81409 0.75028 0.53578 0.88123 0.86240 0.89747 0.08557 0.18623 0.17553 1.17427 0.81407 0.74453 0.53294 0.90930 0.85454 0.89541 0.14765 0.15081 0.15772 1.17441 0.81418 0.75044 0.60645 0.70486 0.93487 0.95164 0.03085 0.10968 0.17080 1.17441 0.81419 0.75023 0.60554 0.80208 0.95295 0.83676 0.06572 0.13756 0.10757 1.17420 0.81431 0.72629 0.68398 0.91591 0.87916 0.93576 0.19023 0.14749 0.22861 1.17420 0.81431 0.72638 0.68332 0.90619 0.90212 0.92209 0.17969 0.18054 0.20786 0.52128 0.26528 0.51359 0.22650 0.51131 0.22346 0.49719 0.18930 0.49570 0.19048 0.51900 0.25278 0.50215 0.18644 0.51933 0.25358 0.50233 0.19105 0.51353 0.22878 0.51898 0.22844 0.51410 0.23032 0.51928 0.22882 0.51678 0.27174 0.51666 0.27112 0.51690 0.27294 0.51675 0.27215 0.42369 0.16771 0.51163 0.27849 0.50972 0.25531 0.50982 0.25570 0.51186 0.27925 0.50987 0.25580 0.50997 0.25629 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 O O O O O N N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.252048 -0.254969 -0.407482 -0.355077 -0.210659 -0.491474 -0.478770 0.142213 0.260923 -0.495301 0.145726 0.211583 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0.00850 0.27220 1.17434 0.81412 0.74962 0.54440 0.88563 0.91122 0.83135 0.06095 0.16590 0.21269 1.17432 0.81409 0.74543 0.54436 0.92472 0.87702 0.83461 0.14943 0.05290 0.22856 1.17442 0.81421 0.74794 0.61011 0.69538 0.93128 0.95287 0.03225 0.11412 0.17287 1.17442 0.81422 0.74764 0.60885 0.73527 0.93787 0.90687 0.04363 0.12360 0.15125 1.17422 0.81433 0.72512 0.69131 0.90749 0.87624 0.93628 0.18234 0.14384 0.23282 1.17422 0.81433 0.72518 0.69058 0.90274 0.88557 0.93087 0.17880 0.15886 0.22404 0.52015 0.28962 0.50952 0.21274 0.50991 0.22794 0.49810 0.18624 0.49821 0.19306 0.51536 0.26368 0.50549 0.18075 0.51577 0.26599 0.50508 0.18719 0.51126 0.23485 0.51566 0.23582 0.51177 0.23790 0.51599 0.23770 0.51458 0.27510 0.51453 0.27443 0.51462 0.27685 0.51459 0.27617 0.43683 0.16840 0.50739 0.28306 0.50832 0.25873 0.50835 0.25918 0.50759 0.28438 0.50845 0.25955 0.50847 0.26006 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 O O O O O N N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.262514 -0.266039 -0.393299 -0.381847 -0.264732 -0.463292 -0.477126 0.140619 0.284220 -0.473802 0.133524 0.199434 -0.350562 0.480086 0.083600 0.499035 -0.343146 -0.440923 -0.335147 -0.441405 -0.350114 0.337174 0.335370 -0.348722 -0.341126 -0.350215 -0.345439 -0.245449 -0.243615 -0.683992 -0.685184 0.190235 0.277746 0.262149 0.315662 0.308730 0.220961 0.313756 0.218243 0.307729 0.253887 0.248518 0.250333 0.246313 0.210312 0.211034 0.208531 0.209244 0.394766 0.209546 0.232950 0.232466 0.208032 0.232005 0.231478 0.00000 4.93052017e-01 -2.03668467e+00 2.31069995e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2532 -5.1767 0.5873 5.3586 -134.1438 -195.0127 -186.9326 -4.9897 4.0853 2.8570 37.8859 -22.9830 -14.9029 -4.9897 4.0853 2.8570 77.3070 -6.2721 2.5834 -12.2406 -207.8444 -29.9403 6.5181 2.3174 2.9408 -24.6753 -20325.4620 -8196.1284 -497.5173 2.2869 1135.4100 -124.2983 47.0902 692.0767 28.7287 -5754.9119 -4768.1286 -1468.4183 112.9322 226.8438 70.1272 0 -1412.8200583 4.701E-9 2.15E-5 28.1672451,-17.087298,-11.0799471,-3.7097527,3.0373286,2.1240903 C01 [X(C24H24N2O5)] 0.493052 -2.0366847 0.23107 @ 0.000013908 -0.000002742 0.000004600 -0.000010107 -0.000001676 -0.000003387 0.000125105 -0.000032071 0.000007080 -0.000043321 -0.000014251 -0.000022893 0.000014492 -0.000034956 0.000011726 -0.000004410 -0.000008316 -0.000020039 -0.000001329 0.000014394 -0.000022326 0.000012876 0.000015726 -0.000016181 -0.000017777 0.000037817 -0.000013439 0.000010695 -0.000020781 -0.000000888 -0.000061298 -0.000048325 0.000009827 0.000072759 0.000050773 0.000090448 -0.000029709 -0.000052650 -0.000012213 0.000002960 0.000000394 0.000002032 -0.000037439 0.000007493 0.000011959 -0.000002679 -0.000001112 -0.000000742 0.000057946 0.000032572 0.000009176 -0.000014380 0.000010117 0.000003136 -0.000006887 0.000017006 -0.000000362 0.000014517 0.000009816 -0.000005672 0.000006423 0.000013069 0.000000557 -0.000008182 -0.000010094 -0.000007046 0.000010871 -0.000017268 0.000007522 0.000011183 -0.000013459 -0.000001358 0.000010275 0.000004328 0.000007267 -0.000015850 -0.000009352 0.000006805 -0.000008000 0.000013741 -0.000010516 -0.000016491 0.000000074 -0.000003360 0.000013421 0.000002012 0.000004207 -0.000000287 0.000018437 0.000005032 0.000003567 0.000017107 -0.000010191 -0.000005264 0.000008162 -0.000005749 0.000004683 0.000007602 0.000006479 -0.000001223 -0.000000420 0.000000414 0.000016202 -0.000002322 -0.000008949 -0.000007044 -0.000003467 0.000012660 -0.000003101 -0.000003467 -0.000002780 -0.000006416 0.000005469 -0.000000906 0.000003056 -0.000005113 0.000002745 0.000006000 0.000006243 -0.000003144 -0.000000128 -0.000002850 -0.000002223 0.000001481 0.000000548 -0.000001505 0.000000583 -0.000003633 0.000001246 -0.000003393 0.000000065 -0.000000785 0.000004088 -0.000001907 0.000004378 0.000003053 0.000000139 -0.000003212 -0.000002788 -0.000002951 -0.000004098 -0.000005009 0.000001712 0.000001049 -0.000105094 0.000025836 -0.000027704 -0.000001201 -0.000001331 -0.000000611 -0.000000359 -0.000005268 -0.000009071 -0.000002877 -0.000007862 0.000004932 0.000000387 -0.000001563 0.000000483 -0.000001697 -0.000002756 0.000008935 0.000003204 -0.000008686 -0.000003344 396.26719999999966 AuxInfo=1/0/N:31,30,29,28,13,20,21,18,19,26,27,24,25,17,10,9,16,14,23,22,8,11,15,12,7,6,3,5,4,2,1/E:(6,7)(8,9)(10,11)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,28.1,29.1/rA:55OOOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8s9;s3s8;s4s6s8;s9;s6;s5s7s9;s7;s11s13;s14;s14;s16;s16;s1;s2;s18s22;s19s22;s20s23;s21s23;s1;s2;s28;s29;s10;s13;s17;s6;s7;s18;s19;s20;s21;s24;s25;s26;s27;s28;s28;s29;s29;s3;s30;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000213234 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C24H24N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 396.26719999999966 0 1 AuxInfo=1/0/N:31,30,29,28,13,20,21,18,19,26,27,24,25,17,10,9,16,14,23,22,8,11,15,12,7,6,3,5,4,2,1/E:(6,7)(8,9)(10,11)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,28.1,29.1/rA:55OOOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8s9;s3s8;s4s6s8;s9;s6;s5s7s9;s7;s11s13;s14;s14;s16;s16;s1;s2;s18s22;s19s22;s20s23;s21s23;s1;s2;s28;s29;s10;s13;s17;s6;s7;s18;s19;s20;s21;s24;s25;s26;s27;s28;s28;s29;s29;s3;s30;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18526.inp" -scrdir="/scratch/" chk=000213234-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 000213234 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 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000118 0.000024 0.084741 0.018522 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.502780e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2658.6286375604 358 840 358 111 111 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 55 55 55 1.00e+00 60 F C24H24N2O5 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 0 396.26719999999966 AuxInfo=1/0/N:31,30,29,28,13,20,21,18,19,26,27,24,25,17,10,9,16,14,23,22,8,11,15,12,7,6,3,5,4,2,1/E:(6,7)(8,9)(10,11)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,28.1,29.1/rA:55OOOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8s9;s3s8;s4s6s8;s9;s6;s5s7s9;s7;s11s13;s14;s14;s16;s16;s1;s2;s18s22;s19s22;s20s23;s21s23;s1;s2;s28;s29;s10;s13;s17;s6;s7;s18;s19;s20;s21;s24;s25;s26;s27;s28;s28;s29;s29;s3;s30;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1594407 0.0482574 0.0374917 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= 27495 NPrTT= 141438 LenC2= 18089 LenP2D= 53968. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 358 RedAO= T EigKep= 4.50D-04 NBF= 358 NBsUse= 358 1.00D-06 EigRej= -1.00D+00 NBFU= 358 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= 317 318 318 318 318 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1412.26620763489 -1412.40368841335 -0.137480778451 -1412.44329376180 -0.039605348451 -1410.90083522327 1.542458538527 -1412.58007502387 -1.679239800598 -1412.47456250356 0.105512520305 -1412.79976442389 -0.325201920331 -1412.81480694632 -0.015042522423 -1412.81961081465 -0.004803868331 -1412.82001832356 -0.000407508915 -1412.82005338159 -0.000035058028 -1412.82003914337 0.000014238220 -1412.82004448371 -0.000005340344 -1412.82004137734 0.000003106373 -1412.82005289743 -0.000011520090 -1412.82005366731 -0.000000769875 -1412.82005369375 -0.000000026442 -1412.82005369434 -0.000000000592 -1412.82005369442 -0.000000000076 -1412.82005369442 0.000000000000 -1412.82005369 20 1.405990286958e+03 -8.611947889166e+03 3.134508910953e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 408040 IEndB= 408040 NGot= 939524096 MDV= 939261219 LenX= 939261219 LenY= 939132614 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= 55. Will process 56 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111 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= 939523184 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= 168 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= 168 NMatS0= 168 NMatT0= 0 NMatD0= 168 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 2.74D-14 1.00D-09 XBig12= 1.16D+03 1.86D+01. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 2.74D-14 1.00D-09 XBig12= 3.95D+02 4.40D+00. 165 vectors produced by pass 2 Test12= 2.74D-14 1.00D-09 XBig12= 1.40D+00 7.97D-02. 165 vectors produced by pass 3 Test12= 2.74D-14 1.00D-09 XBig12= 7.60D-04 1.43D-03. 124 vectors produced by pass 4 Test12= 2.74D-14 1.00D-09 XBig12= 1.54D-07 2.67D-05. 21 vectors produced by pass 5 Test12= 2.74D-14 1.00D-09 XBig12= 1.56D-11 3.22D-07. 3 vectors produced by pass 6 Test12= 2.74D-14 1.00D-09 XBig12= 3.77D-15 3.86D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 808 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 354.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 506.843 -4.037 402.018 26.752 -4.918 154.525 802.129 9.088 799.893 85.162 -20.554 272.473 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8580.900S 2017-11-17T11:23:22.000+01:00 -18.79787 -18.78976 -18.78032 -18.76814 -18.73988 -14.06727 -14.04859 -10.03377 -10.01118 -9.98808 -9.97353 -9.96562 -9.96399 -9.96393 -9.95771 -9.95423 -9.94323 -9.94293 -9.93220 -9.92683 -9.92511 -9.91804 -9.91773 -9.91726 -9.91713 -9.91524 -9.90952 -9.90891 -9.90474 -9.89984 -9.89515 -0.98769 -0.97391 -0.96547 -0.95897 -0.95309 -0.88645 -0.86750 -0.80081 -0.78577 -0.77544 -0.72525 -0.71305 -0.70906 -0.69936 -0.69458 -0.68471 -0.67385 -0.66328 -0.61161 -0.59911 -0.59445 -0.58746 -0.58498 -0.56723 -0.55424 -0.54215 -0.53850 -0.52432 -0.51630 -0.49833 -0.49366 -0.48258 -0.48173 -0.46658 -0.45451 -0.44039 -0.43706 -0.43079 -0.42578 -0.41901 -0.41231 -0.41188 -0.40559 -0.40207 -0.39363 -0.38942 -0.38795 -0.38237 -0.37600 -0.37158 -0.37005 -0.36947 -0.35943 -0.35657 -0.35353 -0.35162 -0.34929 -0.34687 -0.33956 -0.33687 -0.33076 -0.32819 -0.32539 -0.31919 -0.30975 -0.30583 -0.30343 -0.28855 -0.28806 -0.28086 -0.25858 -0.25114 -0.24459 -0.24125 -0.23438 -0.23195 -0.21608 -0.20692 -0.19093 -0.18040 -0.09635 -0.07635 -0.05166 -0.04286 -0.03841 -0.02439 -0.00268 0.01520 0.02414 0.04382 0.04958 0.05787 0.07326 0.08173 0.08196 0.08853 0.08908 0.09372 0.10043 0.10253 0.10620 0.10941 0.12347 0.13104 0.13691 0.14190 0.14320 0.14521 0.14850 0.14989 0.15377 0.15575 0.15654 0.16009 0.16092 0.16571 0.16798 0.17260 0.17537 0.17773 0.17877 0.18257 0.18366 0.19126 0.19547 0.19932 0.20196 0.21546 0.21634 0.22044 0.22860 0.23977 0.24317 0.24693 0.24803 0.25665 0.25679 0.26303 0.26395 0.26550 0.26769 0.27118 0.27971 0.28026 0.28490 0.28639 0.29223 0.29591 0.29949 0.30268 0.30581 0.30588 0.30840 0.31224 0.31486 0.32299 0.32425 0.32762 0.33524 0.33747 0.34403 0.34832 0.35207 0.35569 0.35654 0.36133 0.36299 0.36452 0.37012 0.37769 0.37979 0.38232 0.38393 0.38674 0.38980 0.39500 0.39852 0.40101 0.40478 0.40925 0.41510 0.41786 0.42228 0.42433 0.42917 0.43095 0.43315 0.43682 0.44380 0.44676 0.45466 0.47246 0.47560 0.47807 0.48051 0.48775 0.49335 0.50359 0.50864 0.51288 0.51896 0.52146 0.53794 0.54058 0.56090 0.57839 0.58951 0.59518 0.60397 0.60507 0.60808 0.61351 0.61636 0.63495 0.64127 0.64533 0.65754 0.66691 0.68079 0.69184 0.70545 0.71405 0.71679 0.72686 0.74459 0.74757 0.76437 0.78947 0.80422 0.80790 0.81399 0.81695 0.82802 0.84653 0.85269 0.86318 0.86912 0.87723 0.88385 0.90293 0.91151 0.91576 0.92025 0.92314 0.92985 0.93655 0.94211 0.94638 0.95189 0.96328 0.97102 0.97765 0.99275 0.99776 1.00619 1.02579 1.03336 1.04161 1.05477 1.06182 1.06284 1.06768 1.07203 1.07713 1.07750 1.07960 1.09441 1.10635 1.11839 1.12423 1.14514 1.15652 1.17358 1.18510 1.19042 1.20080 1.20778 1.22570 1.23822 1.27055 1.27362 1.30141 1.30576 1.32765 1.35964 1.37580 1.41050 1.42308 1.44781 1.47005 1.47838 1.69384 1.70996 1.76079 1.80407 1.80857 22.24561 22.28932 22.31460 22.49073 22.49178 22.49779 22.52022 22.53488 22.54289 22.56202 22.57155 22.58589 22.60173 22.61450 22.62068 22.62287 22.62589 22.67724 22.70110 22.70895 22.71490 22.76563 22.77324 22.77853 31.49263 31.50246 41.53950 41.54518 41.55928 41.55970 41.56821 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 O O O O O N N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.262523 -0.266060 -0.393288 -0.381846 -0.264701 -0.463275 -0.477106 0.140733 0.284219 -0.473791 0.133419 0.199420 -0.350553 0.480061 0.083530 0.498989 -0.343136 -0.440971 -0.335115 -0.441412 -0.350036 0.337241 0.335518 -0.348653 -0.341218 -0.350241 -0.345531 -0.245493 -0.243531 -0.683987 -0.685215 0.190191 0.277754 0.262147 0.315653 0.308730 0.220976 0.313770 0.218237 0.307701 0.253869 0.248536 0.250339 0.246289 0.210319 0.211045 0.208506 0.209219 0.394770 0.209548 0.232952 0.232468 0.208039 0.232011 0.231482 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O O O N N C C C C C C C C C C C C C C C C C C C C C C C C -0.262523 -0.266060 0.001482 -0.381846 -0.264701 -0.147622 -0.168376 0.140733 0.284219 -0.283600 0.133419 0.199420 -0.072799 0.480061 0.083530 0.498989 -0.080989 -0.219995 -0.021345 -0.223175 -0.042335 0.337241 0.335518 -0.094784 -0.092682 -0.099902 -0.099242 0.175871 0.174194 -0.009019 -0.013683 0.00000 5.05988562e-01 -2.03315832e+00 2.34133528e-01 5.06842866e+02 -4.03730052e+00 4.02018021e+02 2.67521293e+01 -4.91778498e+00 1.54525471e+02 -2.5605 -0.0014 -0.0007 0.0009 1.9671 2.9997 15.3359 21.1190 23.8604 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.3268 21.0807 23.8068 31.7961 37.7715 52.2770 59.3567 66.6299 84.2992 85.6615 96.4294 113.0146 117.0703 117.9967 142.0530 152.8665 172.3630 182.8199 183.6613 205.4331 232.3228 244.8329 245.5565 271.4179 299.0092 317.8973 333.4129 336.7808 365.5821 377.9240 389.6779 409.6193 414.7264 415.5510 429.2643 434.1467 439.0497 447.6158 489.2798 519.4786 523.9367 527.1428 568.8203 574.7153 619.6108 625.2270 628.4645 630.2095 635.2635 663.7505 703.2678 720.1978 722.2408 727.8175 742.3306 749.0207 759.0720 799.4150 810.2143 811.9475 817.6238 822.5093 822.9983 841.9662 843.0787 843.3002 851.9713 861.9830 876.5588 901.6026 902.5862 924.3884 938.4024 942.9476 956.2192 971.3428 976.3756 988.8955 998.3771 999.0212 1036.0745 1037.5980 1067.6699 1086.2681 1115.0343 1115.3022 1123.0667 1124.3850 1136.2895 1136.3441 1138.8279 1177.9797 1180.1553 1217.9334 1219.9297 1224.1090 1241.3097 1253.1780 1259.2355 1261.9536 1263.7695 1275.0108 1288.4417 1307.1393 1315.3181 1345.5229 1363.5328 1366.6361 1373.0769 1382.0117 1399.1632 1400.3805 1403.6027 1415.4884 1419.9883 1428.3316 1461.1462 1461.9521 1474.4474 1476.5940 1477.7278 1486.8412 1487.3161 1500.2804 1503.1473 1506.2501 1526.1658 1546.2006 1587.4175 1592.9851 1596.3614 1600.4263 1626.6987 1628.7614 1641.8074 2738.7229 2953.6501 2956.7052 2997.0101 2998.0718 3011.6945 3015.6630 3094.4473 3095.3847 3095.7638 3105.7369 3107.0425 3110.9444 3112.1793 3157.9418 3160.2075 3162.8394 3168.3543 3170.9587 3180.2129 3194.7109 3201.4101 3529.4746 3542.9580 5.4201 3.8848 4.3440 5.0835 3.9883 4.5628 4.5307 4.7143 5.1322 6.4922 4.8723 4.4833 1.8824 1.8196 5.8755 5.6237 4.6611 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0.0010 0.0015 0.0030 0.0034 0.0073 0.0094 0.0123 0.0215 0.0281 0.0267 0.0337 0.0152 0.0149 0.0699 0.0774 0.0816 0.1015 0.1080 0.1335 0.1852 0.0430 0.0428 0.2449 0.3740 0.5095 0.2577 0.2583 0.3707 0.4898 0.5441 0.5460 0.3150 0.3208 0.4922 0.7063 0.4602 0.7123 0.6551 0.5198 0.3854 0.4312 1.1585 0.9788 0.2916 1.1779 0.3481 1.3417 1.4328 1.4993 1.8788 1.1874 1.1326 1.6942 1.5292 1.4668 1.2538 2.1614 0.4864 0.4765 2.1067 0.5299 0.5237 0.5652 0.9039 0.8799 0.6730 2.3707 0.8840 1.6477 1.6027 2.9273 0.7085 0.7116 0.5810 0.7335 0.7299 0.7833 1.6126 1.6241 1.7753 1.8016 2.0885 2.1696 1.5224 1.5367 1.0127 1.0130 1.0945 1.0955 1.1226 1.0235 1.0119 2.1898 2.1283 2.0390 1.7740 2.3050 1.9187 1.0713 1.0721 3.4928 2.1182 1.4732 1.5841 2.2080 2.0355 1.5798 2.6966 4.4396 1.4708 1.5913 4.2775 5.7737 4.8906 4.3495 1.3083 1.3093 2.0861 1.5288 1.6374 1.5413 1.5443 2.7340 2.8032 3.1669 3.2779 9.2214 10.3657 5.6011 6.3721 5.9452 10.0106 9.8190 7.0701 4.7301 5.4246 5.4362 5.4834 5.4878 5.9185 5.9348 6.1998 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97.1468 21.3093 185.3087 99.6450 111.5933 133.8157 343.4844 259.3792 444.2746 81.0351 94.2357 40.8304 68.4024 41.0044 47.0802 22.8564 169.1921 715.1965 41.3542 39.1767 31.0014 29.5238 36.3522 34.8263 29.8147 27.7646 16.9729 34.9709 34.1869 22.8194 16.6577 0.2058 15.7012 14.5394 5.8429 4.9435 5.7103 7.6828 7.2465 7.1732 12.3563 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.13 0.06 -0.02 -0.13 0.07 0.03 -0.02 -0.04 0.06 0.00 -0.03 0.07 0.02 -0.06 -0.08 0.03 -0.04 0.03 -0.01 -0.07 -0.06 0.00 -0.05 0.02 0.01 -0.07 -0.04 0.01 -0.06 -0.01 -0.01 -0.05 0.03 0.01 -0.04 0.04 0.00 -0.07 -0.03 0.05 -0.01 0.02 0.01 -0.07 -0.06 -0.03 -0.04 -0.05 -0.01 -0.06 0.00 0.09 -0.01 0.00 0.04 0.01 0.04 -0.07 -0.03 -0.04 -0.03 -0.01 -0.05 0.10 0.04 0.00 -0.10 0.03 0.00 0.11 0.01 -0.02 0.07 0.03 0.02 -0.10 0.00 -0.01 -0.06 0.02 -0.02 0.12 0.09 -0.02 -0.14 0.11 0.06 0.15 0.12 -0.05 -0.19 0.16 0.11 0.02 -0.06 -0.01 -0.01 -0.08 -0.05 -0.02 -0.06 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