Gaussian 09 GINC-KIMIK2103 CBGUSER 000119553 EM64L-G09RevD.01 25-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 324.24759999999975 0 1 AuxInfo=1/0/N:18,10,13,7,14,21,20,6,24,22,17,16,19,26,5,23,11,15,12,9,25,8,4,3,1,2/CRV:6.3,7.3,9.3,10.3,11.3,12.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,26.1/rA:52OO1NN2CCCC3C3CC3C3CCC3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s3;s3;s7;s8;s9s11;s10;s13;s8;s9;s12;s11;s14;s16;s17s20;s15;s4s15;s22;s1s2s19;s4s24;s5;s5;s6;s6;s7;s7;s10;s10;s13;s13;s14;s14;s16;s17;s18;s18;s18;s19;s19;s20;s21;s22;s23;s24;s26;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9653.inp" -scrdir="/scratch/" chk=000119553.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000119553 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 18 19 19 19 20 20 21 22 22 23 24 24 26 25 52 25 5 8 9 23 26 6 27 28 7 29 30 10 31 32 11 15 12 16 13 33 34 12 18 17 14 35 36 19 37 38 22 23 20 39 21 40 41 42 43 25 44 45 21 46 47 24 48 49 26 50 51 1.359 0.9811 1.2231 1.458 1.3643 1.3719 1.352 1.352 1.5308 1.0952 1.096 1.5313 1.0975 1.0956 1.5302 1.0966 1.0966 1.3758 1.4475 1.3966 1.3993 1.5301 1.0968 1.0967 1.4229 1.4791 1.409 1.5319 1.0966 1.0966 1.5289 1.0973 1.0973 1.3866 1.3817 1.3978 1.0846 1.3997 1.0862 1.0941 1.0951 1.0949 1.5127 1.0959 1.0957 1.3934 1.0871 1.0868 1.3905 1.0869 1.0861 1.3855 1.0839 1.085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 5 5 8 23 3 3 3 6 6 27 5 5 5 7 7 29 6 6 6 10 10 31 3 3 11 3 3 12 7 7 7 13 13 33 8 8 12 9 9 11 10 10 10 14 14 35 13 13 13 19 19 37 8 8 22 9 9 20 12 12 21 11 11 11 41 41 42 14 14 14 25 25 44 16 16 21 17 17 20 15 15 24 4 4 15 22 22 26 1 1 2 4 4 24 1 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 52 8 9 9 26 6 27 28 27 28 28 7 29 30 29 30 30 10 31 32 31 32 32 11 15 15 12 16 16 13 33 34 33 34 34 12 18 18 11 17 17 14 35 36 35 36 36 19 37 38 37 38 38 22 23 23 20 39 39 21 40 40 41 42 43 42 43 43 25 44 45 44 45 45 21 46 46 20 47 47 24 48 48 15 49 49 26 50 50 2 19 19 24 51 51 111.8552 125.0316 124.2109 110.7575 116.3602 113.8808 108.4346 107.6486 110.5279 110.4178 105.5511 113.0599 109.232 109.7916 109.1048 109.2694 106.1466 111.2235 109.5443 109.3631 109.7128 109.6783 107.2315 107.6326 123.0996 129.2678 106.8221 130.5155 122.6624 111.3189 109.638 109.4939 109.4932 109.6484 107.1552 107.7223 126.3925 125.8849 107.0656 118.7725 134.162 111.2082 109.7185 109.6025 109.4306 109.5768 107.2173 112.4969 109.5684 109.4763 109.3806 109.2787 106.4574 120.7738 120.7831 118.4431 117.5465 122.1332 120.3196 119.1952 121.1339 119.6709 112.036 110.9445 110.3284 107.2387 107.8668 108.2728 113.2851 109.3253 109.626 107.9129 107.8 108.7862 121.0461 119.4033 119.5506 120.7774 119.5217 119.7009 119.4678 121.1991 119.3329 123.7751 114.4844 121.7405 117.9077 121.0067 121.0856 123.0133 111.3955 125.5829 124.0461 115.1743 120.7796 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 52 52 8 8 8 9 9 9 5 5 9 9 5 5 8 8 26 26 23 23 3 3 3 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 3 3 15 15 3 3 11 11 3 3 16 16 3 3 12 12 7 7 7 33 33 33 34 34 34 8 8 18 18 8 8 8 12 12 12 9 9 11 11 10 10 10 35 35 35 36 36 36 13 13 13 37 37 37 38 38 38 8 8 23 23 8 8 22 22 9 9 39 39 12 12 40 40 14 14 44 44 45 45 16 16 46 46 15 15 48 48 22 22 50 50 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 20 20 20 20 22 22 22 22 24 24 24 24 25 25 5 5 5 5 5 5 8 8 8 8 9 9 9 9 23 23 26 26 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 15 15 15 15 12 12 12 12 16 16 16 16 13 13 13 13 13 13 13 13 13 12 12 12 12 18 18 18 18 18 18 17 17 17 17 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 20 20 20 20 21 21 21 21 25 25 25 25 25 25 21 21 21 21 24 24 24 24 26 26 26 26 2 19 6 27 28 6 27 28 11 15 11 15 12 16 12 16 15 49 24 51 7 29 30 7 29 30 7 29 30 10 31 32 10 31 32 10 31 32 13 33 34 13 33 34 13 33 34 12 18 12 18 22 23 22 23 11 17 11 17 20 39 20 39 14 35 36 14 35 36 14 35 36 9 17 9 17 41 42 43 41 42 43 21 40 21 40 19 37 38 19 37 38 19 37 38 25 44 45 25 44 45 25 44 45 24 48 24 48 4 49 4 49 21 46 21 46 20 47 20 47 1 2 1 2 1 2 17 47 17 47 26 50 26 50 4 51 4 51 -0.3774 -179.3814 90.088 -33.4037 -147.1448 -90.0025 146.5058 32.7647 179.9247 -0.1134 0.0047 179.9666 -179.9289 0.0813 -0.0081 -179.9979 0.0058 -179.9878 -0.0061 -179.9895 177.4336 55.7478 -60.2645 -60.2187 178.0955 62.0832 56.1953 -65.4906 178.4971 179.7514 -58.7935 58.4611 -58.4912 62.9638 -179.7815 57.1582 178.6132 -64.1321 -178.685 -57.3805 59.9123 59.9584 -178.7371 -61.4443 -57.5793 63.7253 -178.9819 0.0006 179.8097 -179.9582 -0.1491 -89.9478 90.0511 90.0054 -89.9958 0.0082 -179.9995 179.999 -0.0087 179.9897 0.3062 0.0013 -179.6822 -178.6766 -57.469 60.01 59.9344 -178.858 -61.379 -57.3641 63.8435 -178.6775 -0.0055 -179.9961 -179.8158 0.1936 -167.241 -47.4228 72.5656 12.5345 132.3527 -107.6589 0.0178 -179.9408 -179.9924 0.049 -178.8827 59.2195 -57.1799 59.7413 -62.1565 -178.5559 -57.5543 -179.4521 64.1485 179.7124 -59.9058 59.2619 -58.2834 62.0985 -178.7338 57.8974 178.2792 -62.553 -179.9812 -0.1714 0.0199 179.8297 179.9881 -0.0187 -0.013 179.9802 -0.0034 -179.9218 179.6862 -0.2322 -0.0202 179.9842 179.939 -0.0566 176.3698 -2.6033 55.1891 -123.784 -62.1489 118.878 0.013 -179.9914 179.9313 -0.0731 -0.02 179.9627 -179.8334 0.1493 0.0134 179.9959 -179.9693 0.0132 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 297 312 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= 21736 NPrTT= 110370 LenC2= 16772 LenP2D= 51122. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 5.48D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 297 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00117 0.00200 0.00342 0.00349 0.00360 0.00367 0.00382 0.00546 0.00591 0.00665 0.01262 0.01672 0.01862 0.01970 0.02025 0.02053 0.02074 0.02096 0.02109 0.02128 0.02136 0.02149 0.02231 0.02234 0.02249 0.02254 0.02281 0.02317 0.02384 0.02588 0.02898 0.03295 0.03474 0.03495 0.03503 0.03538 0.03574 0.03666 0.04203 0.04604 0.04807 0.04813 0.04819 0.04827 0.04852 0.05210 0.05547 0.07263 0.07379 0.08190 0.08271 0.08360 0.08379 0.08431 0.09545 0.09716 0.12104 0.12163 0.12224 0.12228 0.12272 0.12971 0.13306 0.15163 0.15954 0.15987 0.16000 0.16000 0.16001 0.16010 0.16015 0.16024 0.16122 0.16137 0.16402 0.20439 0.21576 0.21878 0.21885 0.21919 0.21978 0.22001 0.22029 0.22586 0.22631 0.23306 0.23466 0.23505 0.24488 0.24574 0.24691 0.25009 0.25078 0.25830 0.26619 0.27033 0.29260 0.29353 0.29408 0.29503 0.29613 0.29974 0.30944 0.33867 0.33977 0.33983 0.34026 0.34040 0.34048 0.34061 0.34063 0.34069 0.34127 0.34164 0.34190 0.34211 0.34265 0.34357 0.34368 0.34774 0.35118 0.35158 0.35187 0.35245 0.35264 0.35312 0.35426 0.35475 0.35546 0.37991 0.39271 0.39865 0.40493 0.41452 0.43843 0.44577 0.44748 0.45270 0.45525 0.46119 0.46569 0.47380 0.48401 0.49916 0.50876 0.51385 0.51601 0.53469 0.54339 0.92402 RFO step: Lambda=-5.51359719D-08. 1 2 0.00122509 0.00000070 0.00000072 0.00000052 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 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2.91832 2.09840 2.09815 2.91061 2.09172 2.09166 2.68793 2.69639 2.66407 2.06975 2.66053 2.07092 2.09350 2.08472 2.09096 2.86469 2.09368 2.09388 2.69702 2.07088 2.07059 2.66638 2.06953 2.07275 2.67144 2.06850 2.07066 1.90309 2.20960 2.15202 1.88806 2.05062 1.97565 1.90524 1.88583 1.90879 1.92002 1.86495 1.95616 1.90891 1.89992 1.91742 1.91524 1.86381 1.96879 1.91162 1.91157 1.90567 1.90680 1.85596 1.90990 2.13451 2.23700 1.88543 2.26948 2.12827 1.97505 1.90720 1.90736 1.90773 1.90807 1.85455 1.86384 2.22835 2.18917 1.87713 2.08251 2.32354 1.96839 1.90611 1.90592 1.91218 1.91242 1.85537 1.95687 1.91776 1.91797 1.90922 1.90938 1.84955 2.11919 2.12602 2.03748 2.05247 2.12736 2.10332 2.07575 2.10443 2.10299 1.95027 1.95078 1.93568 1.88012 1.86548 1.87756 1.97685 1.93958 1.93901 1.88112 1.88032 1.84049 2.11673 2.08364 2.08282 2.11037 2.09269 2.08012 2.08914 2.08685 2.10704 2.16952 2.01656 2.09667 2.07470 2.11102 2.09739 2.12366 1.93587 2.22366 2.14457 2.02338 2.11522 -0.00032 3.14089 1.48244 -0.64793 -2.66995 -1.35079 2.80202 0.78000 -2.89404 0.30675 -0.02271 -3.10510 2.90975 -0.23061 0.02750 -3.11286 -0.01797 3.09199 -0.00540 3.14040 3.11756 0.98670 -1.04375 -1.03723 3.11509 1.08465 1.00599 -1.12487 3.12787 3.14149 -1.01538 1.01376 -1.01570 1.11062 3.13976 1.02842 -3.12845 -1.09931 -3.14080 -1.01077 1.01180 1.01271 -3.14045 -1.11787 -1.01039 1.11964 -3.14097 0.00860 -3.07052 3.08653 0.00741 -2.31074 0.86575 0.90190 -2.20480 -0.02223 3.11536 3.11825 -0.02734 -3.12121 0.01165 0.02176 -3.12856 -3.13884 -1.00841 1.01374 1.01461 -3.13814 -1.11599 -1.00866 1.12178 -3.13926 0.00826 -3.12854 3.08918 -0.04763 -1.95486 0.15366 2.24881 1.26014 -2.91452 -0.81937 0.01621 -3.13126 -3.13062 0.00510 -3.14154 1.01454 -1.01407 1.01463 -1.11248 -3.14109 -1.01460 3.14147 1.11286 3.14144 -1.02116 1.02231 -1.00976 1.11083 -3.12889 1.00907 3.12966 -1.11005 -3.11590 0.04398 -0.00751 -3.13081 3.13257 0.02398 0.02432 -3.08427 -0.00585 3.13370 -3.13884 0.00071 -0.00091 3.13877 -3.13664 0.00305 3.13298 -0.00902 0.97988 -2.16212 -0.99842 2.14276 -0.00445 3.13904 3.13918 -0.00052 -0.01343 -3.14140 3.10966 -0.01831 0.02086 -3.12516 -3.13425 0.00292 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000089 0.000010 0.005516 0.001225 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.351406e-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 1 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 18 19 19 19 20 20 21 22 22 23 24 24 26 25 52 25 5 8 9 23 26 6 27 28 7 29 30 10 31 32 11 15 12 16 13 33 34 12 18 17 14 35 36 19 37 38 22 23 20 39 21 40 41 42 43 25 44 45 21 46 47 24 48 49 26 50 51 1.4068 0.996 1.2501 1.4744 1.4237 1.4017 1.3626 1.3674 1.5478 1.1028 1.1065 1.5444 1.1075 1.108 1.5453 1.1106 1.1102 1.4061 1.4748 1.4387 1.4138 1.5451 1.1096 1.1097 1.4481 1.5072 1.4202 1.5443 1.1104 1.1103 1.5402 1.1069 1.1069 1.4224 1.4269 1.4098 1.0953 1.4079 1.0959 1.1078 1.1032 1.1065 1.5159 1.1079 1.108 1.4272 1.0959 1.0957 1.411 1.0952 1.0969 1.4136 1.0946 1.0957 -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 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 25 5 5 8 23 3 3 3 6 6 27 5 5 5 7 7 29 6 6 6 10 10 31 3 3 11 3 3 12 7 7 7 13 13 33 8 8 12 9 9 11 10 10 10 14 14 35 13 13 13 19 19 37 8 8 22 9 9 20 12 12 21 11 11 11 41 41 42 14 14 14 25 25 44 16 16 21 17 17 20 15 15 24 4 4 15 22 22 26 1 1 2 4 4 24 1 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 52 8 9 9 26 6 27 28 27 28 28 7 29 30 29 30 30 10 31 32 31 32 32 11 15 15 12 16 16 13 33 34 33 34 34 12 18 18 11 17 17 14 35 36 35 36 36 19 37 38 37 38 38 22 23 23 20 39 39 21 40 40 41 42 43 42 43 43 25 44 45 44 45 45 21 46 46 20 47 47 24 48 48 15 49 49 26 50 50 2 19 19 24 51 51 109.0307 126.5913 123.3032 108.1783 117.4911 113.1894 109.1721 108.0521 109.3662 110.0041 106.8534 112.0794 109.3656 108.8551 109.8647 109.7371 106.7912 112.8105 109.5263 109.5222 109.1836 109.2535 106.3369 109.4269 122.2887 128.181 108.0274 130.0335 121.939 113.1561 109.2793 109.2838 109.3063 109.3255 106.2569 106.7915 127.6691 125.4364 107.5524 119.3185 133.1286 112.7863 109.209 109.1991 109.5594 109.5757 106.3024 112.1192 109.8811 109.8956 109.3891 109.3969 105.9701 121.4273 121.8051 116.7394 117.5993 121.8894 120.5093 118.933 120.5737 120.4923 111.7283 111.7743 110.9175 107.731 106.8834 107.5693 113.2652 111.1331 111.0968 107.7803 107.7343 105.449 121.2793 119.3837 119.3369 120.9148 119.9023 119.1828 119.6984 119.5693 120.7237 124.304 115.5417 120.1301 118.8724 120.9534 120.1696 121.6728 110.9162 127.411 122.8752 115.9308 121.1935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 52 52 8 8 8 9 9 9 5 5 9 9 5 5 8 8 26 26 23 23 3 3 3 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 3 3 15 15 3 3 11 11 3 3 16 16 3 3 12 12 7 7 7 33 33 33 34 34 34 8 8 18 18 8 8 8 12 12 12 9 9 11 11 10 10 10 35 35 35 36 36 36 13 13 13 37 37 37 38 38 38 8 8 23 23 8 8 22 22 9 9 39 39 12 12 40 40 14 14 44 44 45 45 16 16 46 46 15 15 48 48 22 22 50 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 20 20 20 20 22 22 22 22 24 24 24 25 25 5 5 5 5 5 5 8 8 8 8 9 9 9 9 23 23 26 26 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 15 15 15 15 12 12 12 12 16 16 16 16 13 13 13 13 13 13 13 13 13 12 12 12 12 18 18 18 18 18 18 17 17 17 17 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 20 20 20 20 21 21 21 21 25 25 25 25 25 25 21 21 21 21 24 24 24 24 26 26 26 2 19 6 27 28 6 27 28 11 15 11 15 12 16 12 16 15 49 24 51 7 29 30 7 29 30 7 29 30 10 31 32 10 31 32 10 31 32 13 33 34 13 33 34 13 33 34 12 18 12 18 22 23 22 23 11 17 11 17 20 39 20 39 14 35 36 14 35 36 14 35 36 9 17 9 17 41 42 43 41 42 43 21 40 21 40 19 37 38 19 37 38 19 37 38 25 44 45 25 44 45 25 44 45 24 48 24 48 4 49 4 49 21 46 21 46 20 47 20 47 1 2 1 2 1 2 17 47 17 47 26 50 26 50 4 51 4 -0.0192 179.954 84.8164 -37.2484 -153.1077 -77.4813 160.4539 44.5946 -165.7892 17.6284 -1.3039 -177.8863 166.6969 -13.2305 1.587 -178.3404 -1.036 177.1695 -0.3053 179.9456 178.6181 56.5277 -59.8064 -59.4256 178.4839 62.1499 57.6396 -64.4508 179.2152 180.0511 -58.1204 58.136 -58.1437 63.6848 179.9412 58.983 -179.1884 -62.932 -179.9437 -57.9009 57.9855 58.0345 -179.9227 -64.0363 -57.8773 64.1655 -179.9481 0.486 -175.9506 176.8102 0.3737 -132.4103 49.5862 51.691 -126.3126 -1.2889 178.4868 178.6455 -1.5787 -178.8262 0.6686 1.2552 -179.2501 -179.7916 -57.7257 58.1288 58.1807 -179.7533 -63.8989 -57.7441 64.3218 -179.8237 0.4871 -179.2451 177.0252 -2.7069 -112.0772 8.7346 128.7783 72.111 -167.0773 -47.0335 0.9376 -179.4048 -179.3553 0.3022 -179.9887 58.1377 -58.0949 58.1429 -63.7307 -179.9633 -58.1214 180.005 63.7724 179.9981 -58.4983 58.5814 -57.8475 63.656 -179.2643 57.8198 179.3234 -63.5969 -178.5284 2.5274 -0.4282 -179.3723 179.4894 1.3615 1.3969 -176.731 -0.3378 179.5457 -179.8399 0.0436 -0.0556 179.835 -179.7134 0.1772 179.4887 -0.54 56.121 -123.9077 -57.2232 122.7481 -0.2549 179.8537 179.8615 -0.0299 -0.7737 -179.9876 178.158 -1.0559 1.1962 -179.0675 -179.5836 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 324.24759999999975 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-0.04368 -0.00137 -0.00050 0.00055 0.03743 -0.00574 -0.00102 -0.00670 0.01206 0.00804 -0.00494 0.02239 -0.00205 0.00092 0.00077 -0.00953 -0.03842 0.01987 -0.02070 0.05622 -0.02111 -0.06260 0.01051 0.00009 -0.00302 -0.00484 0.00409 0.02160 0.02988 0.00115 -0.00819 0.00094 -0.03479 -0.00566 -0.00171 0.03260 0.01167 0.00042 0.00175 -0.00195 0.00051 0.00176 -0.00549 -0.00098 -0.00749 0.85227 1.07174 -0.05265 -0.05630 0.05806 0.14524 -0.10700 -0.03773 0.30648 -0.01665 -0.00717 0.06109 -0.10604 0.02339 -0.14059 -0.09074 0.00931 0.08248 0.09316 -0.14678 -0.00710 0.18674 0.20533 -0.05427 -0.39364 0.32681 0.07255 0.27297 -0.26879 -0.28072 0.11889 -0.01448 0.09831 0.37595 -0.30949 -0.36945 0.08309 -0.03969 -0.11677 -0.32189 -0.17097 -0.00797 0.02287 0.07708 0.14771 0.04079 0.00504 -0.06470 0.03379 -0.09444 -0.01508 -0.11360 0.15212 0.02534 -0.00874 -0.13128 -0.02096 -0.05476 0.09191 0.01596 -0.19951 0.30332 0.10208 -0.09245 0.04965 -0.21756 0.05913 -0.19785 0.09792 -0.09234 0.21777 -0.27095 -0.31744 0.06686 -0.25793 0.16085 0.09855 0.33430 -0.12743 -0.03211 0.07711 0.09537 -0.02572 0.08965 0.02222 0.18532 0.11582 -0.15227 0.17108 -0.10372 0.08710 0.17817 0.00745 -0.00090 -0.12129 -0.13909 0.06699 0.03330 0.06393 -0.12147 0.17637 -0.13072 -0.02674 -0.05891 0.05490 -0.09401 -0.00449 0.03355 0.08918 0.01433 0.14331 -0.02703 0.07273 -0.01808 0.08619 0.00232 0.00494 0.02661 -0.03153 0.04667 0.07946 0.04946 -0.00058 -0.16423 -0.39879 0.27662 -0.12993 -1.01865 0.14822 -0.38972 -0.11796 0.37929 -0.50056 0.69924 0.02094 0.99744 0.49254 -1.14039 -0.11425 0.42816 -0.27453 0.04785 -0.15129 0.14569 -0.13004 -0.01856 0.08841 -0.19209 0.02181 0.05363 0.18889 -0.17017 0.09193 0.36369 -0.21555 -0.13314 0.03695 -0.04177 0.13578 -0.11314 0.05595 0.00183 0.09125 0.05103 -0.03900 0.14881 0.09216 -0.14887 -0.04470 0.03734 0.12171 -0.24987 -0.05617 -0.07230 -0.11468 0.25112 -0.08439 0.28348 0.22446 -0.08585 0.25073 0.11793 0.11526 0.00724 -0.10966 0.01805 0.33421 -0.00286 0.02163 0.00030 0.01065 -0.03454 0.01904 -0.02634 -0.00263 -0.02460 0.01296 -0.00179 -0.03817 0.01608 0.03790 -0.01043 -0.01011 -0.00847 0.00167 0.00012 0.00049 -0.00025 -0.00035 -0.00027 0.00045 -0.00374 0.00217 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 2.9680 -0.2286 0.1526 2.9807 -151.5520 -155.6862 -160.8296 -4.0491 14.7473 11.9106 4.4706 0.3364 -4.8070 -4.0491 14.7473 11.9106 154.0561 28.8432 2.5787 33.7833 15.0793 15.7686 -48.3920 -3.5790 -35.7474 2.7718 -14071.7096 -4372.2577 -823.3372 -18.6330 180.3896 -250.1166 194.4547 24.4156 28.4167 -3657.0794 -3401.1962 -960.8107 31.1448 78.4107 -31.0249 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.24759999999975 AuxInfo=1/0/N:18,10,13,7,14,21,20,6,24,22,17,16,19,26,5,23,11,15,12,9,25,8,4,3,1,2/CRV:6.3,7.3,9.3,10.3,11.3,12.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,26.1/rA:52OO1NN2CCCC3C3CC3C3CCC3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s3;s3;s7;s8;s9s11;s10;s13;s8;s9;s12;s11;s14;s16;s17s20;s15;s4s15;s22;s1s2s19;s4s24;s5;s5;s6;s6;s7;s7;s10;s10;s13;s13;s14;s14;s16;s17;s18;s18;s18;s19;s19;s20;s21;s22;s23;s24;s26;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2488990 0.0703480 0.0585672 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= 290 290 290 290 290 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 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 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= 21736 NPrTT= 110370 LenC2= 16604 LenP2D= 50433. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 5.96D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 290 290 290 290 290 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1111.89146553559 -1112.07399628935 -0.182530753762 -1112.24732555325 -0.173329263895 -1111.10932207330 1.138003479952 -1112.30049287617 -1.191170802876 -1112.41181170380 -0.111318827631 -1112.41645164511 -0.004639941309 -1112.41697111589 -0.000519470782 -1112.41706804205 -0.000096926161 -1112.41708324148 -0.000015199428 -1112.41691932032 0.000163921159 -1112.41691929985 0.000000020475 -1112.41691957640 -0.000000276555 -1112.41691990250 -0.000000326097 -1112.41691995070 -0.000000048203 -1112.41691995261 -0.000000001907 -1112.41691995275 -0.000000000140 -1112.41691995283 -0.000000000076 -1112.41691995 18 1.108636895553e+03 -6.841424965976e+03 2.494296323554e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1207758252. IVT= 315054 IEndB= 315054 NGot= 2818572288 MDV= 1626146029 LenX= 1626146029 LenY= 1626048244 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 48828 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.16770720e+00 -8.99566858e-02 6.00421972e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.018771829 -0.003565411 0.024959244 0.000108150 0.005074943 -0.044616725 0.041600293 0.008446546 0.026440753 -0.002569420 -0.007189366 0.007914208 0.000306103 0.000267061 0.003790648 -0.000110352 0.002628025 0.001300065 -0.005665917 -0.000073326 -0.006826065 -0.015021584 -0.001419203 -0.008749175 0.015527039 0.012308067 0.009242524 0.000915561 -0.001082552 0.009766625 -0.019267149 -0.004133088 -0.013763107 -0.022391891 0.007152204 -0.010929751 0.004300559 0.001567789 -0.008168875 0.002385098 -0.001216019 -0.000443886 -0.000585194 0.014986617 -0.004698952 0.005667690 0.003565351 0.003386822 -0.006306837 0.001134746 -0.003475702 -0.005433089 -0.005856938 -0.003726787 -0.002023928 0.001314337 -0.004311679 0.016425961 0.008133279 0.010386302 -0.018638928 -0.002830173 -0.010744209 0.011711291 0.000025748 -0.019690479 -0.009580057 -0.013229202 0.022818828 0.007212028 -0.001137461 -0.012200908 -0.023554700 -0.000977449 0.022481855 0.000898775 -0.020526341 0.009733570 0.001697908 -0.006949429 0.001923518 0.002431981 0.005473379 0.004260100 -0.001154045 0.006276186 -0.003266858 -0.001257901 -0.006203575 -0.004606047 0.001156362 0.005293877 0.006119047 0.001121266 -0.006667997 0.004855599 -0.000675292 -0.004906497 -0.005760791 -0.000210081 0.006314909 -0.004321567 -0.000108793 0.005073744 0.006588683 -0.000160989 -0.006859716 0.004627788 -0.000214346 0.004992763 -0.003641886 -0.000471708 -0.003355239 -0.005215840 0.006388944 0.001198795 0.003539502 -0.005718372 -0.001845326 -0.003300516 -0.003792465 0.004053793 -0.002267822 -0.000052090 -0.006503245 -0.004367503 -0.006899259 -0.005954570 0.001729326 0.002909915 0.001379239 0.008058989 0.002052061 -0.004602342 0.007100236 0.001873955 0.005450810 0.001845074 -0.003699858 0.004626213 -0.001441271 -0.000206484 0.005677104 -0.003548538 -0.004342110 0.005506713 0.003780545 0.003719179 -0.003963258 -0.004448958 0.002358905 -0.007884719 0.000243620 0.008571986 0.001010203 -0.008359574 0.044616725 0.009468941 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1112.44174204375 -1112.44175933966 -0.000017295917 -1112.44175932625 0.000000013413 -1112.44175941044 -0.000000084191 -1112.44175943675 -0.000000026306 -1112.44175943883 -0.000000002080 -1112.44175943889 -0.000000000062 -1112.44175943893 -0.000000000037 -1112.44175944 8 1.106814845326e+03 -6.767831406225e+03 2.458655267657e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1207758252. IVT= 315054 IEndB= 315054 NGot= 2818572288 MDV= 1626146029 LenX= 1626146029 LenY= 1626048244 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 48828 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.811570 -18.770056 -14.043040 -14.005225 -10.040602 -9.942217 -9.941822 -9.941399 -9.938680 -9.936483 -9.931710 -9.929732 -9.924374 -9.920315 -9.903276 -9.903239 -9.900404 -9.900349 -9.899665 -9.899424 -9.899060 -9.898758 -9.898106 -9.896209 -9.894921 -9.891976 -1.017668 -0.937940 -0.901727 -0.869506 -0.767712 -0.755131 -0.743176 -0.732908 -0.717432 -0.707058 -0.687056 -0.664847 -0.656050 -0.645077 -0.615403 -0.590818 -0.579573 -0.576706 -0.550465 -0.538278 -0.525220 -0.522461 -0.519928 -0.502184 -0.474050 -0.458353 -0.448539 -0.445849 -0.443581 -0.438090 -0.427224 -0.424221 -0.413375 -0.402644 -0.401874 -0.395976 -0.391016 -0.383045 -0.374680 -0.372176 -0.369393 -0.364134 -0.361207 -0.358636 -0.354337 -0.348651 -0.341344 -0.337148 -0.333989 -0.333027 -0.325169 -0.312281 -0.310597 -0.306754 -0.296108 -0.292805 -0.292294 -0.288932 -0.284312 -0.280385 -0.277633 -0.264593 -0.248225 -0.236929 -0.235663 -0.208572 -0.192468 -0.173473 -0.071956 -0.064852 -0.053207 -0.033754 -0.010137 0.027019 0.036487 0.066176 0.072878 0.075327 0.080689 0.086864 0.091564 0.099353 0.101168 0.109633 0.114563 0.116789 0.121316 0.125772 0.128779 0.131680 0.134543 0.138007 0.141893 0.143699 0.144462 0.151258 0.152028 0.159522 0.162601 0.164347 0.168511 0.170865 0.178534 0.181516 0.186084 0.186865 0.188070 0.194525 0.198932 0.205847 0.206452 0.211690 0.220480 0.225294 0.227151 0.229587 0.233338 0.237467 0.242822 0.243905 0.249108 0.251926 0.261132 0.265515 0.273433 0.274217 0.279066 0.282758 0.288028 0.291555 0.296770 0.298543 0.301660 0.305042 0.310452 0.326103 0.328682 0.336069 0.342107 0.345159 0.348241 0.349926 0.352795 0.354104 0.361846 0.367235 0.369998 0.378424 0.380755 0.383536 0.386930 0.391184 0.391728 0.399015 0.403648 0.412523 0.413416 0.416259 0.421547 0.429193 0.431503 0.435311 0.439377 0.443388 0.447574 0.453087 0.455575 0.471488 0.479857 0.485640 0.498012 0.498889 0.504263 0.505893 0.521032 0.523058 0.531390 0.545842 0.551638 0.559231 0.563697 0.583767 0.588471 0.602762 0.608734 0.609545 0.616415 0.623185 0.631812 0.640322 0.644373 0.649073 0.656708 0.666137 0.675509 0.688951 0.707331 0.725733 0.733175 0.756704 0.770795 0.801697 0.812959 0.823360 0.842195 0.847844 0.860371 0.864206 0.870629 0.888881 0.898380 0.913824 0.918779 0.922432 0.932938 0.942356 0.952018 0.961850 0.969799 0.982523 0.986994 0.988923 0.994741 1.003388 1.022360 1.040698 1.055534 1.064360 1.074268 1.080801 1.089955 1.105626 1.121899 1.132824 1.136618 1.143589 1.146154 1.157373 1.162794 1.179541 1.191756 1.204318 1.218300 1.226444 1.237165 1.266071 1.273034 1.278757 1.300616 1.318052 1.349954 1.360909 1.381481 1.434292 1.470696 1.503165 1.522181 1.562426 1.591489 1.675693 22.298763 22.387750 22.424336 22.491208 22.502500 22.546604 22.559259 22.576066 22.586182 22.598413 22.614466 22.627290 22.636522 22.661950 22.666481 22.675759 22.681216 22.692507 22.695044 22.725858 22.772927 22.821995 31.514881 31.562742 41.450148 41.519340 29.116232 29.117230 22.045334 22.046507 15.957876 15.953906 15.957741 15.955791 15.954233 15.953421 15.952774 15.954488 15.955059 15.955907 15.954094 15.954882 15.957303 15.958056 15.958022 15.956369 15.952727 15.954438 15.958094 15.958001 15.956276 15.956175 2.510766 2.858552 1.789828 1.833090 1.520580 1.611484 1.400372 1.529502 1.499159 1.611334 1.510086 1.615008 1.566974 1.588489 1.589248 1.591531 1.583085 1.581141 1.642685 1.599029 1.234940 1.521860 1.411600 1.278707 1.159821 1.318431 1.392497 1.600748 1.009373 1.349305 1.168289 1.227084 2.191951 1.246865 1.164600 1.247564 1.262347 1.251941 1.162809 1.290895 1.284243 1.267975 1.306500 1.219853 1.351894 1.423045 1.316368 1.839961 1.234308 1.394143 1.417493 1.258044 1.228861 1.333871 1.376222 1.204751 1.133299 1.362212 1.108738 1.409432 2.298896 1.303504 1.224647 1.217944 2.390566 1.815512 1.393386 1.417251 1.549436 1.514236 2.265296 1.489414 1.570970 1.659738 1.559048 1.424062 1.376612 1.097549 1.193901 1.122662 1.232209 1.106346 1.239423 1.201187 1.330513 1.306615 1.491885 1.169002 1.216996 1.194988 1.195658 1.320456 2.053401 1.171715 1.141981 1.322871 1.246251 1.352106 1.208997 1.366608 1.297296 1.306348 1.179884 1.447888 1.138616 1.314440 1.491427 1.477001 1.679131 1.372545 1.540764 1.495885 1.464310 1.332837 1.348106 1.510431 1.227127 1.234006 1.590943 1.326496 1.379089 1.409637 1.358530 1.562194 1.125582 1.671907 1.754345 1.535378 1.426955 1.416659 1.075731 1.557202 1.391278 1.631690 1.371277 1.786589 1.537186 1.845165 1.533606 1.545198 1.486612 1.920079 1.748227 1.641159 2.038958 1.650985 1.755862 1.918247 1.754667 2.147012 1.880005 1.761664 1.723009 2.330453 1.723372 1.876392 2.141841 1.936102 2.036199 1.647940 2.145508 2.050332 2.177651 2.265229 2.061201 2.028424 1.884375 2.038260 1.996542 2.268159 2.598073 2.647041 1.806109 2.120765 2.453290 2.033549 1.986896 2.373392 2.461247 2.004413 2.107259 2.058860 2.003148 2.208422 2.125315 2.349837 2.351573 3.055218 2.342008 2.367404 2.422878 2.548843 2.213489 2.427048 1.954872 2.105880 2.174918 2.710869 2.559587 2.608219 2.630424 2.579107 2.417194 2.410785 2.939626 2.648560 2.547718 2.584952 2.637959 2.719648 2.882749 2.880069 2.917187 2.763803 2.947677 2.903094 3.021289 3.022502 2.915057 2.555788 2.994308 2.976605 2.968347 2.985680 2.960729 2.755372 2.711195 2.764493 2.656991 2.793717 2.630711 2.737295 2.750360 2.719954 2.652920 2.681267 2.663432 2.677990 2.641527 2.635953 2.795605 2.729463 2.836272 2.940486 2.916774 2.887542 2.803704 2.832063 2.646650 2.763481 2.932230 2.892614 2.950872 3.002572 2.875323 3.554197 3.271812 4.710103 3.837494 5.155523 57.409822 57.404830 57.406022 57.411619 57.414313 57.409953 57.409337 57.405869 57.402773 57.407935 57.407283 57.398259 57.397612 57.383135 57.393928 57.380503 57.377040 57.396095 57.400771 57.386243 57.388557 57.388028 80.069470 80.071270 105.854755 105.843190 1.106814845326D+03 PT15629.100S 2017-08-25T16:33:05.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13229 0.85943 0.95198 0.86755 1.00035 1.26659 1.21085 0.18485 0.50783 0.41483 1.13248 0.85921 0.97520 0.83866 1.31338 1.01494 1.07110 0.45033 0.36411 0.19739 1.15908 0.83100 0.82324 0.69701 1.02400 0.99286 1.11466 0.15954 0.04722 0.32618 1.15978 0.83030 0.89487 0.72959 0.86934 1.00510 1.05016 0.18538 0.02780 0.22595 1.17424 0.81414 0.73059 0.65990 0.80138 0.97164 0.89217 0.04849 0.23327 0.13458 1.17425 0.81414 0.72523 0.61280 0.86110 0.93253 0.88741 0.03267 0.20226 0.13706 1.17425 0.81421 0.72392 0.60864 0.86557 0.92427 0.88763 0.04119 0.21862 0.13513 1.17415 0.81384 0.75055 0.33038 0.90033 0.88258 0.87508 0.06817 -0.09923 0.18422 1.17421 0.81377 0.75950 0.28334 0.89685 0.88164 0.87041 0.02333 -0.05189 0.14081 1.17426 0.81419 0.72491 0.60756 0.86516 0.92519 0.88451 0.04647 0.22035 0.13654 1.17420 0.81383 0.73974 0.40089 0.89102 0.90094 0.85923 0.03633 -0.07497 0.16408 1.17422 0.81377 0.75168 0.38648 0.89803 0.93026 0.84115 -0.05139 -0.08147 0.13952 1.17426 0.81420 0.72438 0.60749 0.86796 0.92172 0.88586 0.04740 0.20561 0.13647 1.17425 0.81424 0.72407 0.60667 0.84956 0.93476 0.89373 0.04069 0.23082 0.11492 1.17422 0.81376 0.75571 0.39405 0.83508 0.92773 0.90223 0.09077 -0.12389 -0.08217 1.17428 0.81407 0.74579 0.51920 0.91031 0.91176 0.83067 0.19127 0.03892 0.24942 1.17434 0.81402 0.74931 0.54647 0.90178 0.91791 0.80955 0.20888 0.07312 0.24397 1.17412 0.81427 0.72235 0.70600 0.91233 0.92818 0.92129 0.20196 0.23047 0.20924 1.17420 0.81417 0.72834 0.62111 0.86584 0.93894 0.90085 0.07431 0.22597 0.15435 1.17436 0.81411 0.75256 0.52001 0.88597 0.93288 0.81075 0.03464 0.12067 0.19412 1.17435 0.81412 0.75165 0.51131 0.89279 0.92681 0.81377 0.09454 0.08852 0.19372 1.17438 0.81391 0.75965 0.51669 0.79822 0.92963 0.90067 0.17912 0.06043 0.20662 1.17437 0.81390 0.76423 0.54058 0.81998 0.87265 0.91855 0.21529 0.16409 0.22602 1.17434 0.81410 0.75682 0.48785 0.82102 0.92168 0.90076 0.22054 -0.01414 0.10684 1.17461 0.81394 0.80941 0.21159 0.85640 0.71815 0.88015 0.09720 0.18209 0.10231 1.17439 0.81415 0.76975 0.48672 0.79166 0.95514 0.85849 0.17798 0.16865 0.15760 0.51868 0.24397 0.51905 0.25511 0.51737 0.25421 0.52050 0.26052 0.51909 0.27709 0.51906 0.27285 0.51891 0.27384 0.51874 0.27130 0.51930 0.28016 0.51927 0.27985 0.51672 0.26219 0.51659 0.26214 0.52152 0.24206 0.52138 0.24451 0.51546 0.25268 0.51402 0.25670 0.51378 0.24685 0.51159 0.23916 0.51172 0.23834 0.52047 0.25468 0.52059 0.25374 0.51820 0.21092 0.52039 0.20609 0.51803 0.24002 0.52175 0.22751 0.47828 0.14393 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 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 H H H H H H H H H H H H H H H H H H H H H H 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13238 0.85936 0.95497 0.89072 0.98796 1.26257 1.19060 0.20733 0.51271 0.41905 1.13255 0.85916 0.97817 0.85292 1.30852 1.01461 1.05075 0.45623 0.36421 0.21341 1.15917 0.83100 0.81861 0.74676 1.01028 0.96871 1.10374 0.17843 0.09948 0.32055 1.15980 0.83030 0.89343 0.74620 0.81857 0.96564 1.12639 0.27300 -0.03246 0.21558 1.17430 0.81416 0.72992 0.67547 0.78029 0.96709 0.89373 0.05002 0.23243 0.13748 1.17429 0.81418 0.72414 0.62270 0.85161 0.92681 0.88150 0.04071 0.21344 0.12953 1.17430 0.81423 0.72235 0.62463 0.85753 0.91552 0.88212 0.04132 0.19353 0.14049 1.17430 0.81390 0.74932 0.40383 0.87652 0.87128 0.84578 0.06399 -0.08860 0.13662 1.17430 0.81385 0.75836 0.34032 0.87544 0.86353 0.86325 0.04712 -0.05305 0.10307 1.17430 0.81421 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0.93844 0.22428 0.02264 0.19070 1.17441 0.81396 0.76053 0.55983 0.75951 0.87273 0.95106 0.22333 0.16692 0.21799 1.17440 0.81414 0.75600 0.51105 0.75938 0.91963 0.93421 0.23802 0.02180 0.06085 1.17473 0.81392 0.81082 0.24897 0.84095 0.70858 0.85813 0.09452 0.18507 0.09282 1.17443 0.81419 0.76820 0.50307 0.75997 0.94004 0.87884 0.22065 0.15540 0.13257 0.51531 0.24046 0.51446 0.26596 0.51319 0.26211 0.51278 0.27208 0.51347 0.29514 0.51336 0.28708 0.51346 0.28420 0.51345 0.28508 0.51363 0.29397 0.51359 0.29216 0.51218 0.26908 0.51215 0.26863 0.51632 0.24843 0.51637 0.24817 0.50843 0.26243 0.51065 0.24682 0.50876 0.25753 0.50593 0.24167 0.50584 0.24131 0.51623 0.26379 0.51630 0.26297 0.51443 0.22154 0.51660 0.21729 0.51355 0.25473 0.51615 0.23888 0.47342 0.15084 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 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 H H H H H H H H H H H H H H H H H H H H H H H H H H -0.417650 -0.230534 -0.236731 0.003545 -0.454885 -0.378932 -0.366015 0.153053 0.213811 -0.391576 0.116217 0.187168 -0.369494 -0.376706 0.294273 -0.365115 -0.416988 -0.819489 -0.487929 -0.236202 -0.252996 -0.328860 -0.500272 -0.189480 0.171504 -0.347366 0.244226 0.219577 0.224701 0.215134 0.191387 0.199558 0.202332 0.201473 0.192404 0.194260 0.218739 0.219215 0.235244 0.235469 0.229146 0.242535 0.233713 0.252403 0.252857 0.219979 0.220736 0.264032 0.266108 0.231722 0.244962 0.375739 0.00000 5.02172938e-01 -4.99797533e-02 -1.56292158e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2764 -0.1270 -0.3973 1.3428 -153.2309 -153.3750 -159.6561 -2.1562 19.1198 15.3508 2.1898 2.0457 -4.2355 -2.1562 19.1198 15.3508 88.5556 9.6261 -10.6614 -5.4536 0.4328 -1.9421 -56.3355 -1.4825 -45.9978 3.1881 -14961.7609 -4530.7225 -985.1676 -388.7453 154.8632 -489.8206 257.3325 -19.4880 74.9520 -3716.1726 -3429.7942 -1048.7738 101.5627 101.3858 -171.2201 0 -1112.4417594 6.753E-9 2.031E-5 1.6280361,1.520919,-3.1489551,-1.6030906,14.215125,11.4129145 C01 [X(C22H26N2O2)] 0.5021729 -0.0499798 -0.1562922 @ -0.000075530 0.000008451 -0.000060454 -0.000014423 0.000002284 -0.000024570 -0.000017714 -0.000038945 -0.000013577 -0.000000682 -0.000028528 -0.000006569 0.000083434 0.000009699 -0.000012429 -0.000043365 0.000001773 0.000009730 -0.000003237 -0.000004460 0.000019659 -0.000012542 0.000037589 0.000034611 -0.000024016 0.000047383 -0.000023507 0.000006964 0.000000452 -0.000009697 0.000011147 -0.000081672 0.000013265 0.000013045 0.000052400 -0.000003303 -0.000008965 -0.000002520 0.000015082 0.000013367 0.000000157 -0.000013721 -0.000007865 -0.000003699 0.000021701 -0.000000890 -0.000014024 0.000016367 0.000002472 -0.000016167 -0.000013432 -0.000024381 0.000025123 -0.000000553 -0.000012864 -0.000007913 0.000008441 -0.000004876 0.000006144 -0.000010140 0.000002892 0.000007032 0.000008309 0.000010226 -0.000011221 -0.000017405 0.000011312 0.000032287 -0.000019512 0.000002373 0.000006722 -0.000014073 0.000106652 -0.000009659 0.000067825 -0.000016270 0.000002554 0.000032532 -0.000008768 -0.000010843 -0.000007318 -0.000008711 0.000000727 0.000010057 0.000008595 -0.000000156 -0.000001986 0.000006121 0.000003441 -0.000002791 -0.000000479 0.000001039 -0.000003464 0.000001406 0.000002218 -0.000000070 -0.000000788 -0.000001731 0.000001096 0.000001101 0.000000178 0.000000995 0.000001100 0.000000239 -0.000003405 0.000001335 0.000000593 -0.000001403 -0.000001303 -0.000000166 -0.000000247 -0.000003459 -0.000001176 0.000001238 0.000003340 -0.000000535 -0.000002888 0.000000665 0.000001306 -0.000001820 -0.000004731 -0.000016467 -0.000003993 0.000007913 -0.000013645 -0.000002176 0.000010298 0.000008924 0.000001120 -0.000003022 0.000002840 -0.000003646 -0.000000779 0.000000629 -0.000001010 0.000001455 0.000001783 -0.000002260 -0.000000290 0.000001238 -0.000002466 -0.000005773 0.000001617 0.000004680 -0.000007082 0.000001328 0.000001864 -0.000001063 0.000000283 0.000001823 0.000006287 -0.000000936 0.000002076 0.000000369 -0.000003970 0.000011415 324.24759999999975 AuxInfo=1/0/N:18,10,13,7,14,21,20,6,24,22,17,16,19,26,5,23,11,15,12,9,25,8,4,3,1,2/CRV:6.3,7.3,9.3,10.3,11.3,12.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,26.1/rA:52OO1NN2CCCC3C3CC3C3CCC3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s3;s3;s7;s8;s9s11;s10;s13;s8;s9;s12;s11;s14;s16;s17s20;s15;s4s15;s22;s1s2s19;s4s24;s5;s5;s6;s6;s7;s7;s10;s10;s13;s13;s14;s14;s16;s17;s18;s18;s18;s19;s19;s20;s21;s22;s23;s24;s26;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000119553 EM64L-G09RevD.01 25-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C22H26N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 324.24759999999975 0 1 AuxInfo=1/0/N:18,10,13,7,14,21,20,6,24,22,17,16,19,26,5,23,11,15,12,9,25,8,4,3,1,2/CRV:6.3,7.3,9.3,10.3,11.3,12.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,26.1/rA:52OO1NN2CCCC3C3CC3C3CCC3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s3;s3;s7;s8;s9s11;s10;s13;s8;s9;s12;s11;s14;s16;s17s20;s15;s4s15;s22;s1s2s19;s4s24;s5;s5;s6;s6;s7;s7;s10;s10;s13;s13;s14;s14;s16;s17;s18;s18;s18;s19;s19;s20;s21;s22;s23;s24;s26;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24726.inp" -scrdir="/scratch/" chk=000119553-Freq.chk nprocshared=8 mem=31GB #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 000119553 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000117 0.000043 0.090513 0.023938 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.686535e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2089.9195934428 312 728 312 94 94 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 C22H26N2O2 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 0 324.24759999999975 AuxInfo=1/0/N:18,10,13,7,14,21,20,6,24,22,17,16,19,26,5,23,11,15,12,9,25,8,4,3,1,2/CRV:6.3,7.3,9.3,10.3,11.3,12.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,26.1/rA:52OO1NN2CCCC3C3CC3C3CCC3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s3;s3;s7;s8;s9s11;s10;s13;s8;s9;s12;s11;s14;s16;s17s20;s15;s4s15;s22;s1s2s19;s4s24;s5;s5;s6;s6;s7;s7;s10;s10;s13;s13;s14;s14;s16;s17;s18;s18;s18;s19;s19;s20;s21;s22;s23;s24;s26;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2488991 0.0703480 0.0585672 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= 21736 NPrTT= 110370 LenC2= 16604 LenP2D= 50433. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 5.96D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 288 288 289 289 290 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1111.94931930677 -1111.96635039191 -0.017031085144 -1112.28056710299 -0.314216711077 -1111.69570619473 0.584860908261 -1112.38309092901 -0.687384734279 -1112.43423051500 -0.051139585993 -1112.44123066323 -0.007000148229 -1112.44163460850 -0.000403945274 -1112.44166363298 -0.000029024478 -1112.44175502149 -0.000091388507 -1112.44175378857 0.000001232920 -1112.44175582194 -0.000002033375 -1112.44175593818 -0.000000116232 -1112.44175597545 -0.000000037276 -1112.44175597817 -0.000000002719 -1112.44175597825 -0.000000000076 -1112.44175597825 -0.000000000007 -1112.44175598 17 1.106815007064e+03 -6.767831844408e+03 2.458655487923e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1207758772. IVT= 315574 IEndB= 315574 NGot= 4160749568 MDV= 2968322789 LenX= 2968322789 LenY= 2968225004 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 48828 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 4160748732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1207458557. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 48828 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 2.05D-14 1.00D-09 XBig12= 7.63D+02 1.40D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 2.05D-14 1.00D-09 XBig12= 1.08D+02 2.07D+00. 156 vectors produced by pass 2 Test12= 2.05D-14 1.00D-09 XBig12= 6.49D-01 6.97D-02. 156 vectors produced by pass 3 Test12= 2.05D-14 1.00D-09 XBig12= 2.49D-04 1.25D-03. 92 vectors produced by pass 4 Test12= 2.05D-14 1.00D-09 XBig12= 5.41D-08 2.16D-05. 8 vectors produced by pass 5 Test12= 2.05D-14 1.00D-09 XBig12= 5.00D-12 2.09D-07. 3 vectors produced by pass 6 Test12= 2.05D-14 1.00D-09 XBig12= 1.78D-15 2.60D-09. InvSVY: IOpt=1 It= 1 EMax= 9.59D-14 Solved reduced A of dimension 727 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 267.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 255.867 27.438 343.392 -31.866 1.518 202.835 375.833 61.867 646.977 -91.727 -9.120 426.731 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4632.800S 2017-08-25T16:42:53.000+02:00 -18.81157 -18.77006 -14.04304 -14.00522 -10.04060 -9.94221 -9.94182 -9.94140 -9.93867 -9.93648 -9.93171 -9.92973 -9.92438 -9.92031 -9.90328 -9.90323 -9.90040 -9.90034 -9.89966 -9.89942 -9.89906 -9.89876 -9.89810 -9.89621 -9.89492 -9.89198 -1.01767 -0.93794 -0.90173 -0.86950 -0.76771 -0.75513 -0.74317 -0.73291 -0.71743 -0.70706 -0.68706 -0.66485 -0.65605 -0.64508 -0.61540 -0.59082 -0.57957 -0.57671 -0.55047 -0.53828 -0.52522 -0.52246 -0.51993 -0.50218 -0.47405 -0.45835 -0.44854 -0.44585 -0.44358 -0.43809 -0.42722 -0.42422 -0.41338 -0.40264 -0.40187 -0.39598 -0.39101 -0.38305 -0.37468 -0.37217 -0.36939 -0.36413 -0.36121 -0.35864 -0.35434 -0.34865 -0.34134 -0.33715 -0.33399 -0.33303 -0.32517 -0.31228 -0.31060 -0.30675 -0.29611 -0.29281 -0.29229 -0.28893 -0.28431 -0.28038 -0.27763 -0.26459 -0.24823 -0.23693 -0.23566 -0.20857 -0.19247 -0.17347 -0.07196 -0.06485 -0.05321 -0.03375 -0.01014 0.02702 0.03649 0.06618 0.07288 0.07533 0.08069 0.08686 0.09156 0.09935 0.10117 0.10964 0.11456 0.11679 0.12131 0.12577 0.12878 0.13168 0.13454 0.13801 0.14189 0.14371 0.14447 0.15126 0.15203 0.15952 0.16260 0.16435 0.16852 0.17087 0.17854 0.18152 0.18608 0.18687 0.18807 0.19453 0.19894 0.20585 0.20645 0.21169 0.22048 0.22531 0.22715 0.22959 0.23334 0.23747 0.24283 0.24390 0.24910 0.25193 0.26113 0.26552 0.27343 0.27422 0.27907 0.28276 0.28805 0.29156 0.29678 0.29855 0.30167 0.30504 0.31045 0.32609 0.32868 0.33608 0.34215 0.34518 0.34825 0.34993 0.35280 0.35411 0.36182 0.36723 0.37000 0.37842 0.38076 0.38354 0.38695 0.39121 0.39177 0.39904 0.40367 0.41254 0.41342 0.41627 0.42157 0.42918 0.43151 0.43531 0.43939 0.44341 0.44757 0.45311 0.45558 0.47149 0.47987 0.48564 0.49801 0.49889 0.50427 0.50589 0.52103 0.52307 0.53138 0.54583 0.55164 0.55924 0.56368 0.58377 0.58847 0.60275 0.60872 0.60955 0.61642 0.62318 0.63182 0.64030 0.64440 0.64908 0.65671 0.66615 0.67551 0.68896 0.70732 0.72571 0.73318 0.75669 0.77078 0.80171 0.81297 0.82337 0.84219 0.84784 0.86036 0.86421 0.87064 0.88888 0.89838 0.91382 0.91879 0.92243 0.93294 0.94236 0.95201 0.96186 0.96981 0.98253 0.98699 0.98892 0.99476 1.00340 1.02236 1.04070 1.05555 1.06436 1.07427 1.08081 1.08996 1.10562 1.12191 1.13283 1.13662 1.14358 1.14617 1.15738 1.16280 1.17955 1.19176 1.20433 1.21830 1.22645 1.23719 1.26607 1.27304 1.27876 1.30062 1.31805 1.34995 1.36091 1.38148 1.43429 1.47070 1.50319 1.52219 1.56243 1.59148 1.67569 22.29876 22.38775 22.42433 22.49121 22.50251 22.54661 22.55926 22.57607 22.58618 22.59842 22.61447 22.62729 22.63653 22.66196 22.66648 22.67577 22.68122 22.69251 22.69504 22.72586 22.77293 22.82200 31.51489 31.56274 41.45015 41.51934 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 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 H H H H H H H H H H H H H H H H H H H H H H H H H H -0.417647 -0.230540 -0.236674 0.003535 -0.455071 -0.378842 -0.366027 0.153222 0.213828 -0.391575 0.116008 0.187112 -0.369490 -0.376659 0.294340 -0.365080 -0.417048 -0.819438 -0.487932 -0.236225 -0.252969 -0.328849 -0.500303 -0.189466 0.171501 -0.347370 0.244268 0.219625 0.224702 0.215109 0.191378 0.199570 0.202321 0.201481 0.192393 0.194265 0.218734 0.219198 0.235242 0.235467 0.229140 0.242517 0.233708 0.252398 0.252857 0.219989 0.220724 0.264007 0.266147 0.231722 0.244964 0.375732 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 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 -0.041915 -0.230540 -0.236674 0.003535 0.008821 0.060969 0.024921 0.153222 0.213828 0.012228 0.116008 0.187112 0.017168 0.061273 0.294340 -0.129838 -0.181581 -0.114073 0.017324 -0.016237 -0.032246 -0.064842 -0.234155 0.042256 0.171501 -0.102407 0.00000 4.95956399e-01 8.15509646e-02 1.62784775e-01 2.55867183e+02 2.74382190e+01 3.43392038e+02 -3.18657977e+01 1.51791693e+00 2.02834981e+02 -3.1331 -0.0004 -0.0002 0.0007 2.2134 6.8311 9.3709 14.4185 22.7204 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 9.1682 14.3915 22.7085 32.1169 44.0931 46.6284 59.0983 63.1382 76.8529 86.2695 100.7366 126.3541 134.5372 138.9969 142.0474 147.3868 163.9070 196.5424 229.8846 234.4485 251.4599 270.8983 279.5288 307.9435 363.7196 371.1203 381.5769 404.8541 445.8026 459.7478 489.5619 498.8296 500.8467 536.4261 565.8442 581.8722 588.7108 606.7380 612.6294 636.7728 641.8323 677.5842 700.1129 724.2538 727.5778 735.9911 749.7611 757.8001 758.5943 796.3563 799.3933 821.7800 838.1008 849.4369 856.5924 903.7161 931.1042 931.8068 946.6517 970.6914 980.8999 985.6212 990.6862 996.0895 1002.2977 1010.8188 1013.3852 1016.9982 1039.0176 1039.8272 1042.9218 1059.9197 1073.3318 1081.0244 1082.3307 1102.9430 1110.5853 1116.2112 1127.6004 1148.4465 1171.5023 1197.9682 1204.5202 1214.8159 1230.8598 1242.6210 1254.8054 1260.3518 1273.8800 1281.2778 1288.6020 1295.1753 1299.0273 1301.0799 1312.2581 1329.4109 1341.4884 1344.9123 1349.6724 1359.8732 1369.3248 1372.9170 1394.2272 1400.0689 1404.2511 1414.6613 1437.5849 1453.7475 1462.5913 1463.9349 1467.0290 1469.5680 1470.0907 1473.7391 1477.4109 1481.4163 1485.3864 1492.2355 1539.6332 1560.7444 1580.9271 1590.9658 1621.1283 1669.6032 2950.4608 2952.0920 2963.3157 2966.1406 2981.0470 2985.7346 2988.4527 2995.3778 2998.6499 3007.7002 3023.9974 3031.8547 3036.6962 3043.2963 3061.8950 3078.1597 3082.2971 3122.1120 3123.4564 3132.3074 3132.8771 3144.9487 3145.4963 3162.0650 3167.4844 3511.3501 6.7150 9.3341 4.9251 4.5875 2.9885 2.1056 4.8386 3.8909 4.0486 3.5325 1.7699 5.3827 2.1915 1.5050 2.8887 2.0090 2.4377 4.7340 3.9886 3.1725 4.1094 3.8012 4.3335 3.1692 4.3856 4.6613 4.1053 3.1650 3.3362 3.8011 3.5068 4.2280 1.7839 4.9979 5.4194 4.1231 4.7021 5.9883 4.5620 1.3225 4.8629 5.4101 6.2053 1.0820 1.9925 1.1126 1.3610 3.4486 1.3621 2.0945 2.8352 1.7960 1.9151 1.4396 4.8277 1.4164 1.3155 1.3733 1.4653 1.2982 2.1366 3.0835 1.6217 1.7945 4.0651 2.7599 3.5933 3.4343 2.9166 1.5465 1.9304 2.7395 2.6409 2.2581 2.2098 3.6346 1.6520 1.4870 1.5926 1.6412 1.1653 1.3967 1.6988 1.2689 1.7576 1.4289 2.3194 1.3649 1.4112 1.0533 1.2106 1.0891 1.5851 3.0609 1.4424 1.3918 1.6806 2.0436 2.1245 1.6627 1.4569 1.8247 1.9129 1.6510 2.0595 4.4042 1.0847 2.4649 1.0760 1.0755 1.8150 1.4568 1.2359 1.4239 1.1315 1.5902 1.1138 1.1135 5.0286 6.5344 6.7247 6.4595 7.3679 8.2416 1.0591 1.0588 1.0593 1.0387 1.0594 1.0613 1.0973 1.0596 1.1008 1.0640 1.1016 1.1004 1.0969 1.1021 1.1032 1.1013 1.0970 1.0908 1.0845 1.0887 1.0879 1.0922 1.0952 1.1001 1.1004 1.0639 0.0003 0.0011 0.0015 0.0028 0.0034 0.0027 0.0100 0.0091 0.0141 0.0155 0.0106 0.0506 0.0234 0.0171 0.0343 0.0257 0.0386 0.1077 0.1242 0.1027 0.1531 0.1644 0.1995 0.1771 0.3418 0.3783 0.3522 0.3057 0.3906 0.4734 0.4952 0.6199 0.2637 0.8473 1.0223 0.8225 0.9602 1.2988 1.0088 0.3160 1.1803 1.4635 1.7921 0.3344 0.6215 0.3551 0.4508 1.1668 0.4618 0.7826 1.0674 0.7146 0.7926 0.6120 2.0871 0.6816 0.6719 0.7025 0.7737 0.7207 1.2112 1.7649 0.9377 1.0490 2.4061 1.6614 2.1742 2.0928 1.8551 0.9852 1.2371 1.8133 1.7925 1.5548 1.5252 2.6050 1.2005 1.0916 1.1931 1.2753 0.9423 1.1810 1.4522 1.1033 1.5689 1.3000 2.1517 1.2774 1.3493 1.0188 1.1844 1.0764 1.5759 3.0529 1.4634 1.4493 1.7819 2.1778 2.2802 1.8116 1.6095 2.0265 2.1908 1.9068 2.3928 5.1930 1.3208 3.0692 1.3562 1.3580 2.3015 1.8536 1.5736 1.8221 1.4552 2.0562 1.4479 1.4609 7.0231 9.3783 9.9025 9.6332 11.4084 13.5360 5.4319 5.4364 5.4806 5.3840 5.5469 5.5743 5.7736 5.6012 5.8317 5.6711 5.9352 5.9594 5.9595 6.0142 6.0938 6.1480 6.1405 6.2648 6.2340 6.2936 6.2910 6.3645 6.3844 6.4809 6.5045 7.7288 0.3845 1.0488 0.3767 0.0641 0.0834 0.0744 0.1546 3.1932 0.1791 0.3354 0.1324 2.2933 0.1020 0.8376 0.6336 0.1260 2.3912 1.1046 0.2232 0.3769 1.8869 1.4059 4.1865 2.1402 3.1315 7.1666 4.8299 1.4160 5.0502 2.4430 21.8508 0.1702 28.9832 2.8920 3.5155 5.1923 14.0907 3.0512 0.8920 125.5444 3.6283 5.8762 0.1063 16.1693 33.0769 0.9857 98.6506 4.5791 7.7230 2.5113 3.4778 29.1453 10.1139 0.1993 1.3923 3.0145 0.9342 2.5842 3.6068 0.0375 9.5506 10.3513 11.1179 13.4643 63.3299 7.6918 3.9681 16.6342 112.6849 21.5280 1.7080 51.4201 3.9146 2.5554 5.2691 20.6146 6.5052 0.4488 6.8710 6.7411 2.1636 4.0519 11.2633 33.9544 15.6823 2.8317 0.1974 2.9241 11.0019 0.4568 0.0822 0.1184 0.2394 1.5144 17.7621 7.4046 11.5016 85.8817 13.3925 0.4128 1.4515 30.5926 10.0062 24.4593 10.3080 41.7581 27.2025 32.1213 0.2209 0.3001 0.5171 5.4826 8.6254 11.3638 7.0093 15.0744 6.1410 31.8126 10.9106 2.8104 2.9424 28.2772 2.1863 204.5762 0.1102 16.0264 54.5445 46.4670 19.9222 5.1344 3.6080 37.6192 0.3665 45.2861 13.8153 2.4515 20.6807 37.8704 72.6395 35.0966 20.2613 17.7239 0.9988 3.6796 1.3536 20.8782 39.5526 39.4262 23.2782 18.7149 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.03 0.09 0.00 -0.04 0.32 0.06 -0.02 -0.05 -0.02 0.16 -0.03 0.04 -0.02 -0.09 -0.03 -0.02 -0.08 -0.03 -0.02 -0.10 -0.04 0.03 -0.03 0.00 -0.07 -0.03 -0.03 -0.02 -0.05 -0.03 0.01 0.01 0.01 -0.06 0.00 -0.01 -0.02 -0.05 -0.03 -0.03 0.04 -0.01 0.09 -0.03 0.02 -0.13 -0.05 -0.04 -0.10 0.03 -0.01 0.04 0.05 0.03 -0.03 0.03 -0.01 -0.17 -0.02 -0.04 -0.16 0.02 -0.03 0.15 -0.06 0.03 0.10 -0.02 0.03 0.21 -0.06 0.05 -0.03 0.16 0.02 0.22 -0.05 0.05 0.00 -0.11 -0.07 -0.04 -0.12 -0.01 -0.03 -0.07 -0.01 -0.02 -0.06 -0.05 -0.01 -0.14 -0.01 -0.03 -0.12 -0.08 -0.04 -0.01 -0.05 -0.01 -0.03 0.02 0.00 -0.10 0.01 -0.05 -0.08 -0.09 0.00 0.06 0.05 -0.05 0.09 -0.05 -0.14 -0.08 -0.05 -0.09 0.06 0.00 0.05 0.03 0.03 0.09 0.05 0.05 0.02 0.10 0.04 0.01 -0.03 0.05 -0.06 0.00 -0.09 -0.22 -0.03 -0.06 -0.19 0.04 -0.03 0.15 -0.07 0.02 0.05 0.00 0.02 0.26 -0.08 0.05 0.26 -0.05 0.07 -0.04 0.18 0.03 -0.04 0.47 0.10 0.02 -0.48 -0.13 -0.01 -0.03 0.00 0.08 -0.03 -0.03 -0.01 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