Gaussian 09 GINC-KIMIK2068 CBGUSER 000129709 EM64L-G09RevD.01 5-Jul-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 310.2441999999998 0 1 AuxInfo=1/0/N:10,25,23,24,21,22,19,14,17,18,15,16,7,8,5,6,9,20,13,12,11,4,3,2,1/E:(3,4)(5,6)(9,10)(11,12)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,18.3,19.3,20.3,21.3,22.2/rA:52ONNN2CCCCCCC3C3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s2;s3s5;s3s6;s2;s3;s4s9;s11;;s13;s12;s12;s13s15;s13s16;s14;s19;s20;s20;s21;s22;s23s24;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s14;s14;s15;s16;s19;s19;s17;s18;s21;s22;s1;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25288.inp" -scrdir="/scratch/" chk=000129709.chk nprocshared=4 mem=3GB #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 000129709 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 16 14 14 14 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 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 2 3 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 12 12 13 13 13 14 14 14 15 15 16 16 17 18 19 19 19 20 20 21 21 22 22 23 23 24 24 25 4 49 5 6 9 7 8 10 11 7 26 27 8 28 29 30 31 32 33 11 34 35 36 37 38 12 15 16 14 17 18 19 39 40 17 41 18 42 45 46 20 43 44 21 22 23 47 24 48 25 50 25 51 52 1.3958 0.9721 1.468 1.4681 1.4615 1.468 1.468 1.4615 1.3015 1.5326 1.0935 1.0984 1.5326 1.0985 1.0969 1.0969 1.0988 1.0987 1.0968 1.5227 1.0962 1.0967 1.0957 1.096 1.0957 1.4956 1.3747 1.3747 1.4915 1.3949 1.3948 1.5414 1.0986 1.0987 1.3949 1.0856 1.3949 1.0856 1.0867 1.0868 1.5093 1.0985 1.0984 1.386 1.386 1.395 1.0862 1.3949 1.0861 1.3948 1.0861 1.3948 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 5 6 7 7 8 1 2 2 2 7 7 26 2 2 2 8 8 28 3 3 3 5 5 30 3 3 3 6 6 32 2 2 2 11 11 34 3 3 3 36 36 37 4 4 9 11 11 15 14 14 17 13 13 13 19 19 39 12 12 17 12 12 18 13 13 15 13 13 16 14 14 14 20 20 43 19 19 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 1 2 2 2 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 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 49 6 9 9 8 10 10 11 7 26 27 26 27 27 8 28 29 28 29 29 5 30 31 30 31 31 6 32 33 32 33 33 11 34 35 34 35 35 36 37 38 37 38 38 9 12 12 15 16 16 17 18 18 19 39 40 39 40 40 17 41 41 18 42 42 15 45 45 16 46 46 20 43 44 43 44 44 21 22 22 23 47 47 24 48 48 25 50 50 25 51 51 24 52 52 101.5961 110.4069 110.816 110.8006 110.449 110.8028 110.8055 111.9007 110.8418 111.9806 111.1883 104.9302 109.7879 107.8878 110.8583 110.8731 109.736 109.65 108.3099 107.3128 110.8527 109.6931 110.8656 108.3648 109.6618 107.3033 110.8821 110.8816 109.7499 109.6036 108.3178 107.3039 107.8412 110.6363 112.5153 108.5578 109.0274 108.1844 110.5346 112.2541 110.5349 108.337 106.6518 108.3307 123.4951 118.0869 118.4173 118.5044 118.5207 122.9748 120.0319 119.9621 120.0059 114.0456 109.4002 109.2174 109.5194 109.544 104.696 118.5172 121.788 119.6946 118.5122 121.6752 119.8125 119.9925 120.7073 119.2999 119.9973 120.7082 119.2944 113.1961 109.8423 109.8151 109.2258 109.386 105.0542 119.3655 119.3543 121.2803 119.3629 121.1621 119.4749 119.3557 121.1635 119.4807 119.9953 120.0007 120.0039 120.0052 120.0058 119.989 120.0006 119.9948 120.0046 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 49 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 8 8 8 10 10 10 7 7 7 10 10 10 7 7 7 8 8 8 1 1 2 2 2 26 26 26 27 27 27 2 2 2 28 28 28 29 29 29 2 2 34 34 35 35 4 4 9 9 11 11 16 16 11 11 15 15 17 17 17 18 18 18 14 14 18 18 14 14 17 17 13 13 13 39 39 39 40 40 40 12 12 41 41 12 12 42 42 14 14 43 43 44 44 19 19 22 22 19 19 21 21 20 20 47 47 20 20 48 48 21 21 50 50 22 22 51 51 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 4 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 17 17 17 17 18 18 18 18 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 11 7 26 27 7 26 27 8 28 29 8 28 29 11 34 35 11 34 35 5 30 31 5 30 31 6 32 33 6 32 33 36 37 38 36 37 38 9 12 3 30 31 3 30 31 3 30 31 3 32 33 3 32 33 3 32 33 4 12 4 12 4 12 15 16 15 16 17 41 17 41 18 42 18 42 19 39 40 19 39 40 15 45 15 45 16 46 16 46 20 43 44 20 43 44 20 43 44 13 45 13 45 13 46 13 46 21 22 21 22 21 22 23 47 23 47 24 48 24 48 25 50 25 50 25 51 25 51 24 52 24 52 23 52 23 52 179.8907 -56.8151 -173.6199 65.6022 -179.9626 63.2325 -57.5454 56.764 -65.2704 176.3591 179.9205 57.8861 -60.4844 -60.0017 -178.5876 60.2746 177.0783 58.4925 -62.6453 -56.7001 -176.3324 65.3403 -179.874 60.4937 -57.8336 56.6565 -65.3412 176.2853 179.8289 57.8312 -60.5423 -177.442 61.4761 -59.5979 59.5902 -61.4917 177.4342 -179.6872 0.0003 57.0309 177.4558 -65.7101 178.0954 -61.4797 55.3544 -66.1976 54.2273 171.0614 -56.9341 65.8072 -177.4167 65.8121 -171.4467 -54.6705 -177.3801 -54.6389 62.1372 90.6293 -89.0573 -149.4633 30.8502 -31.818 148.4954 -89.7048 90.2365 89.9989 -90.0598 179.9512 0.1194 0.0127 -179.8191 -179.9478 0.0266 -0.0093 179.9651 89.9136 -147.0598 -33.0063 -89.9928 33.0337 147.0872 -179.9115 -0.0921 -0.005 179.8143 179.915 0.0615 0.0085 -179.845 -178.4332 -56.0556 59.002 58.6051 -179.0173 -63.9597 -55.6913 66.6863 -178.2562 -0.0053 -179.8272 179.8301 0.0082 -0.0015 179.854 -179.9764 -0.1209 -90.0169 90.0029 147.2628 -32.7175 32.7861 -147.1941 -179.9832 0.1439 -0.0034 -179.8762 179.9885 -0.1543 0.0087 179.8659 -0.0054 -179.9592 179.8696 -0.0842 -0.0052 179.9524 -179.8648 0.0927 0.0089 -179.9766 179.9626 -0.0229 -0.0035 179.982 -179.9611 0.0244 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 295 312 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= 20910 NPrTT= 105717 LenC2= 15842 LenP2D= 48308. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 7.00D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 295 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00231 0.00250 0.00501 0.00614 0.00669 0.00784 0.00852 0.00881 0.00932 0.01116 0.01598 0.01601 0.01661 0.01725 0.01921 0.02142 0.02156 0.02157 0.02157 0.02158 0.02158 0.02179 0.02188 0.02201 0.02212 0.02220 0.02232 0.02261 0.02325 0.02338 0.02459 0.02661 0.02839 0.04111 0.04165 0.04389 0.04541 0.04642 0.04853 0.05405 0.05429 0.05470 0.05499 0.05612 0.06129 0.06161 0.06568 0.07097 0.07532 0.07679 0.08815 0.08861 0.09002 0.09028 0.09062 0.09184 0.09272 0.09644 0.10278 0.12657 0.12764 0.12817 0.13466 0.14295 0.15722 0.15803 0.15946 0.15980 0.15997 0.16000 0.16000 0.16000 0.16000 0.16003 0.16023 0.16072 0.16100 0.16456 0.16815 0.18541 0.20099 0.21640 0.21852 0.21989 0.22000 0.22013 0.22653 0.22904 0.23308 0.23872 0.24630 0.24978 0.24994 0.25293 0.27879 0.28255 0.29162 0.29441 0.31376 0.32247 0.32524 0.33322 0.33646 0.33787 0.33809 0.33837 0.33840 0.33852 0.33867 0.33889 0.33967 0.34023 0.34033 0.34042 0.34055 0.34148 0.34165 0.34182 0.34280 0.34365 0.34671 0.35176 0.35191 0.35232 0.35261 0.35263 0.35268 0.35272 0.35350 0.35785 0.36045 0.36238 0.37050 0.38936 0.41076 0.42336 0.42539 0.43005 0.43966 0.46208 0.46476 0.46488 0.46735 0.47811 0.48009 0.49666 0.50194 0.52891 0.54858 0.76278 RFO step: Lambda=-1.80531398D-07. 1 2 0.00132822 0.00000077 0.00000041 0.00000009 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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0.00017 0.00007 0.00063 0.00068 0.00063 0.00068 0.00083 0.00088 0.00009 -0.00004 0.00002 -0.00010 -0.00018 0.00018 -0.00006 0.00029 0.00008 -0.00022 -0.00005 -0.00035 0.00034 0.00037 0.00044 0.00077 0.00079 0.00086 0.00036 0.00046 -0.00005 0.00005 -0.00047 -0.00025 -0.00006 0.00016 -0.00033 -0.00036 -0.00029 -0.00033 -0.00036 -0.00029 -0.00040 -0.00043 -0.00036 0.00011 0.00001 -0.00025 -0.00035 0.00011 -0.00011 0.00041 0.00020 0.00102 0.00092 0.00101 0.00092 0.00101 0.00092 -0.00012 -0.00019 -0.00003 -0.00010 0.00013 0.00011 0.00004 0.00002 0.00001 0.00005 0.00008 0.00012 -0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00003 -0.00004 -0.00001 0.00001 -0.00002 0.00000 -0.00003 2.77518 1.87401 2.80789 2.80773 2.81291 2.80186 2.79838 2.78679 2.50991 2.90317 2.08597 2.11291 2.90488 2.11436 2.09169 2.09052 2.11781 2.11908 2.09086 2.89859 2.09239 2.10861 2.08828 2.11705 2.08797 2.80854 2.69752 2.69858 2.87030 2.68174 2.68026 2.95991 2.09146 2.09134 2.65958 2.07034 2.66256 2.06030 2.07405 2.07414 2.87382 2.09112 2.09120 2.68186 2.68181 2.67064 2.07413 2.67065 2.07413 2.67282 2.07138 2.67273 2.07143 2.07086 1.76961 1.92594 1.97121 1.94245 1.92967 1.96399 1.96283 1.99265 1.92049 1.90104 1.93863 1.91569 1.90427 1.88332 1.92301 1.94501 1.89867 1.89916 1.91086 1.88660 1.92897 1.89630 1.94650 1.90866 1.89786 1.88478 1.92671 1.94697 1.89829 1.89669 1.90997 1.88451 1.99037 1.87540 1.94778 1.89363 1.87159 1.88187 1.91478 1.97818 1.91384 1.88482 1.88517 1.88455 1.92039 2.26885 2.09299 2.07264 2.15345 2.05614 2.11311 2.11460 2.05493 1.95920 1.92813 1.92681 1.88977 1.89046 1.86651 2.11154 2.06321 2.10767 2.10383 2.08491 2.09439 2.11665 2.08175 2.08479 2.12317 2.08070 2.07931 1.95566 1.89100 1.89078 1.92898 1.92902 1.86551 2.10853 2.10862 2.06548 2.11117 2.08198 2.09001 2.11107 2.08243 2.08965 2.09632 2.09297 2.09388 2.09644 2.09305 2.09368 2.08588 2.09865 2.09865 3.09438 -1.01363 -3.11432 1.09693 3.08300 0.98231 -1.08963 1.01456 -1.09546 3.10939 -3.06584 1.10732 -0.97101 -1.11850 3.06522 1.00563 2.98710 0.88763 -1.17196 -1.00581 -3.10008 1.10762 3.06635 0.97209 -1.10340 1.00394 -1.10678 3.09968 -3.06759 1.10488 -0.97184 -3.07792 1.09702 -1.01020 1.01212 -1.09612 3.07985 3.12339 0.02969 1.00781 3.09464 -1.13425 3.09963 -1.09672 0.95757 -1.12324 0.96359 3.01788 -1.00761 1.13283 -3.09632 1.12964 -3.01310 -0.95907 -3.09506 -0.95462 1.09942 1.93811 -1.24581 -2.25586 0.84341 -0.22756 2.87171 -2.84740 0.34241 0.34611 -2.74727 -3.09207 0.09129 0.00401 -3.09581 3.07902 -0.05066 -0.01479 3.13872 1.57167 -2.60036 -0.53946 -1.53376 0.57741 2.63831 -3.11393 0.03128 -0.00731 3.13790 3.10293 -0.04255 -0.00366 3.13404 -3.13531 -1.00257 1.01524 1.01478 -3.13567 -1.11786 -1.00339 1.12935 -3.13602 0.00710 -3.13811 3.10586 -0.03936 0.01492 -3.12279 -3.13865 0.00682 -1.54450 1.56060 2.62775 -0.55033 0.56617 -2.61191 3.10517 -0.04391 -0.00083 3.13329 -3.10495 0.04404 0.00104 -3.13315 -0.00064 3.13597 -3.13472 0.00189 0.00022 -3.13642 3.13438 -0.00226 0.00191 3.13855 -3.13470 0.00193 -0.00170 -3.13834 3.13493 -0.00170 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000148 0.000019 0.007160 0.001328 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.130133e-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 2 2 3 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 12 12 13 13 13 14 14 14 15 15 16 16 17 18 19 19 19 20 20 21 21 22 22 23 23 24 24 25 4 49 5 6 9 7 8 10 11 7 26 27 8 28 29 30 31 32 33 11 34 35 36 37 38 12 15 16 14 17 18 19 39 40 17 41 18 42 45 46 20 43 44 21 22 23 47 24 48 25 50 25 51 52 1.4684 0.9917 1.4858 1.4858 1.4885 1.4827 1.4809 1.4747 1.3282 1.5363 1.1038 1.1181 1.5372 1.1189 1.1069 1.1063 1.1207 1.1213 1.1065 1.5339 1.1072 1.1158 1.1051 1.1203 1.1049 1.4862 1.4274 1.428 1.5189 1.4192 1.4183 1.5663 1.1068 1.1067 1.4074 1.0956 1.409 1.0903 1.0975 1.0976 1.5208 1.1066 1.1066 1.4192 1.4192 1.4133 1.0976 1.4133 1.0976 1.4144 1.0961 1.4144 1.0962 1.0959 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 5 6 7 7 8 1 2 2 2 7 7 26 2 2 2 8 8 28 3 3 3 5 5 30 3 3 3 6 6 32 2 2 2 11 11 34 3 3 3 36 36 37 4 4 9 11 11 15 14 14 17 13 13 13 19 19 39 12 12 17 12 12 18 13 13 15 13 13 16 14 14 14 20 20 43 19 19 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 1 2 2 2 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 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 49 6 9 9 8 10 10 11 7 26 27 26 27 27 8 28 29 28 29 29 5 30 31 30 31 31 6 32 33 32 33 33 11 34 35 34 35 35 36 37 38 37 38 38 9 12 12 15 16 16 17 18 18 19 39 40 39 40 40 17 41 41 18 42 42 15 45 45 16 46 46 20 43 44 43 44 44 21 22 22 23 47 47 24 48 48 25 50 50 25 51 51 24 52 52 101.4033 110.3472 112.9349 111.3016 110.5611 112.5205 112.4627 114.1839 110.0351 108.9157 111.0729 109.7642 109.106 107.9128 110.1813 111.4497 108.7838 108.8056 109.4851 108.0934 110.5163 108.6454 111.5351 109.3606 108.7385 107.9897 110.3883 111.5474 108.7689 108.6697 109.4375 107.9785 114.0589 107.446 111.6096 108.4917 107.2153 107.8243 109.7049 113.3449 109.6577 107.9931 108.0082 107.9775 110.0315 129.9958 119.918 118.741 123.3926 117.811 121.0684 121.164 117.7373 112.2589 110.4728 110.3978 108.2725 108.3172 106.9402 120.9797 118.2192 120.7579 120.5406 119.4642 119.9915 121.2767 119.2766 119.4464 121.6481 119.2238 119.1276 112.052 108.3451 108.3324 110.5245 110.5271 106.8838 120.8089 120.8125 118.3468 120.9597 119.2904 119.7485 120.9535 119.3175 119.7277 120.11 119.9192 119.9701 120.1171 119.9242 119.9581 119.5127 120.2432 120.2435 -DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-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 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 49 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 8 8 8 10 10 10 7 7 7 10 10 10 7 7 7 8 8 8 1 1 2 2 2 26 26 26 27 27 27 2 2 2 28 28 28 29 29 29 2 2 34 34 35 35 4 4 9 9 11 11 16 16 11 11 15 15 17 17 17 18 18 18 14 14 18 18 14 14 17 17 13 13 13 39 39 39 40 40 40 12 12 41 41 12 12 42 42 14 14 43 43 44 44 19 19 22 22 19 19 21 21 20 20 47 47 20 20 48 48 21 21 50 50 22 22 51 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 4 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 17 17 17 17 18 18 18 18 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 11 7 26 27 7 26 27 8 28 29 8 28 29 11 34 35 11 34 35 5 30 31 5 30 31 6 32 33 6 32 33 36 37 38 36 37 38 9 12 3 30 31 3 30 31 3 30 31 3 32 33 3 32 33 3 32 33 4 12 4 12 4 12 15 16 15 16 17 41 17 41 18 42 18 42 19 39 40 19 39 40 15 45 15 45 16 46 16 46 20 43 44 20 43 44 20 43 44 13 45 13 45 13 46 13 46 21 22 21 22 21 22 23 47 23 47 24 48 24 48 25 50 25 50 25 51 25 51 24 52 24 52 23 52 23 177.3107 -58.0838 -178.4445 62.8392 176.6322 56.2715 -62.4448 58.1334 -62.7581 178.1587 -175.6603 63.4482 -55.635 -64.083 175.6257 57.6173 171.1509 50.8597 -67.1488 -57.6358 -177.625 63.4563 175.6878 55.6986 -63.2201 57.5241 -63.4015 177.6073 -175.7674 63.307 -55.6841 -176.3693 62.837 -57.903 57.9798 -62.8139 176.4461 178.9476 1.6948 57.7526 177.3113 -64.9862 177.5997 -62.8417 54.8609 -64.3439 55.2148 172.9173 -57.7312 64.8955 -177.4115 64.7309 -172.6424 -54.9494 -177.3319 -54.7053 62.9878 111.0091 -71.4188 -129.2871 48.2849 -13.0859 164.4861 -163.1488 19.6205 19.8292 -157.4014 -177.1527 5.2203 0.2332 -177.3937 176.4101 -2.8897 -0.8447 179.8556 90.0301 -149.0105 -30.9337 -87.9217 33.0378 151.1145 -178.4357 1.7658 -0.4158 179.7856 177.8115 -2.4237 -0.2064 179.5585 -179.6212 -57.4224 58.1856 58.1611 -179.6401 -64.0321 -57.4672 64.7316 -179.6604 0.4005 -179.8013 177.9672 -2.2346 0.8486 -178.9165 -179.8554 0.3796 -88.5518 89.3633 150.5009 -31.584 32.3812 -149.7037 177.9197 -2.5048 -0.0457 179.5298 -177.9081 2.5172 0.0573 -179.5175 -0.0376 179.6752 -179.6111 0.1017 0.0144 -179.7023 179.5874 -0.1293 0.1097 179.8238 -179.603 0.1112 -0.0982 -179.8124 179.6183 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 310.2441999999998 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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 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 -0.2031 0.4129 -0.0561 0.4635 -147.5107 -139.1429 -141.5130 -3.9006 -2.6858 3.9251 -4.7885 3.5793 1.2092 -3.9006 -2.6858 3.9251 137.4679 -23.8328 19.2481 15.8314 41.8029 -37.4174 -27.1282 -26.9268 15.8792 25.6400 -19513.1720 -2027.0709 -832.7511 3.9333 -221.1989 115.6375 -50.0928 -29.1232 -95.4484 -3381.3675 -3379.1458 -414.2283 135.6181 11.0287 43.2713 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.2441999999998 AuxInfo=1/0/N:10,25,23,24,21,22,19,14,17,18,15,16,7,8,5,6,9,20,13,12,11,4,3,2,1/E:(3,4)(5,6)(9,10)(11,12)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,18.3,19.3,20.3,21.3,22.2/rA:52ONNN2CCCCCCC3C3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s2;s3s5;s3s6;s2;s3;s4s9;s11;;s13;s12;s12;s13s15;s13s16;s14;s19;s20;s20;s21;s22;s23s24;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s14;s14;s15;s16;s19;s19;s17;s18;s21;s22;s1;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3441093 0.0746686 0.0647055 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= 287 287 287 287 287 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 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= 20910 NPrTT= 105717 LenC2= 16026 LenP2D= 48480. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 6.62D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 288 288 288 288 288 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1053.97639700492 -1054.10862525139 -0.132228246472 -1054.33814672078 -0.229521469389 -1054.34999396971 -0.011847248926 -1054.37659556503 -0.026601595327 -1054.38008172477 -0.003486159739 -1054.38036093415 -0.000279209374 -1054.38038411834 -0.000023184190 -1054.38050814276 -0.000124024420 -1054.38051732777 -0.000009185012 -1054.38051597418 0.000001353590 -1054.38051766561 -0.000001691429 -1054.38051772110 -0.000000055495 -1054.38051772366 -0.000000002559 -1054.38051772387 -0.000000000202 -1054.38051772393 -0.000000000060 -1054.38051772 16 1.050639736475e+03 -6.508967890050e+03 2.376424443404e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299550 IEndB= 299550 NGot= 402653184 MDV= 402462995 LenX= 402462995 LenY= 402370138 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. -7.98996193e-02 1.62432863e-01 -2.20581883e-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 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.030396033 -0.000092220 0.014846928 0.002657606 0.007075947 0.000139158 -0.007667639 -0.001194302 0.000758846 -0.047456005 -0.006230820 -0.018842922 -0.003460690 0.017319627 0.011134303 0.001913478 0.011803390 -0.001577358 -0.005384727 -0.010859754 -0.004818115 -0.003019964 -0.010092396 -0.004026678 0.013111594 -0.009474010 0.018782258 -0.010805258 -0.003362190 0.000202116 0.022576404 0.002740821 -0.014920834 -0.046160930 -0.008993397 -0.001623660 0.012766700 0.004074329 -0.001605606 0.007569924 0.006913312 -0.007372892 0.009075179 0.023359740 0.010142221 0.017891921 -0.012519335 -0.013351986 -0.003841002 0.007653535 0.006435419 0.000742976 -0.010354848 -0.004961664 0.000478481 -0.003142350 0.005620910 -0.032711571 -0.013173046 0.005173817 0.011338751 -0.007685827 -0.009173550 0.004806481 0.014721850 0.005233169 0.008380447 -0.007074502 -0.007460151 0.002941962 0.012122558 0.004903523 0.012830822 0.004811437 -0.001729960 0.005836141 -0.005750456 -0.000767829 -0.008843764 -0.007946249 0.000699842 -0.011051191 -0.007437091 -0.000824147 0.004851223 -0.000086894 -0.005000187 -0.004566419 -0.000334109 0.004717309 0.011877735 0.008005375 0.001262307 0.011340335 0.008194683 -0.000801552 -0.005836938 0.001988286 -0.002876514 0.002390916 0.002270312 -0.004328315 -0.011756086 -0.009616122 -0.000904948 -0.003346252 0.001690970 -0.005360755 0.009155707 0.012148261 0.001594627 -0.001542359 -0.001380345 0.006118263 0.004826540 -0.003597979 -0.003811565 0.002380582 0.006272067 0.002521003 -0.005956836 0.001328438 0.001700395 -0.003838502 -0.005611757 -0.001418481 -0.004864839 0.003356797 0.003649131 -0.002024133 -0.006194099 -0.002332333 0.003985804 0.006042973 0.001229764 0.006101405 -0.001966459 -0.003557754 -0.003656728 -0.006046763 -0.001395854 -0.005986834 0.001847425 0.003715577 -0.002152861 -0.010393762 0.015653478 0.005037001 -0.003455899 -0.003393886 0.002269051 0.006010804 0.002710298 0.006400330 0.002314048 -0.000705169 0.047456005 0.009924595 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1054.41677332063 -1054.41687606391 -0.000102743278 -1054.41687416592 0.000001897989 -1054.41685322281 0.000020943114 -1054.41685441676 -0.000001193957 -1054.41684887151 0.000005545251 -1054.41686004194 -0.000011170424 -1054.41686017472 -0.000000132787 -1054.41686017777 -0.000000003048 -1054.41686017789 -0.000000000121 -1054.41686017785 0.000000000041 -1054.41686018 11 1.048969569616e+03 -6.458368406747e+03 2.352094256710e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299550 IEndB= 299550 NGot= 402653184 MDV= 402462995 LenX= 402462995 LenY= 402370138 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.798412 -14.045566 -13.991056 -13.985244 -9.944701 -9.925804 -9.917320 -9.915728 -9.915583 -9.912732 -9.912654 -9.912066 -9.910291 -9.907784 -9.904292 -9.904248 -9.903040 -9.901833 -9.901754 -9.900234 -9.900125 -9.899462 -9.899220 -9.898206 -9.896923 -0.975588 -0.857246 -0.823470 -0.796299 -0.776784 -0.770397 -0.720583 -0.687625 -0.686338 -0.672562 -0.670851 -0.665310 -0.642649 -0.615987 -0.582439 -0.575328 -0.559138 -0.543734 -0.540621 -0.532030 -0.515795 -0.497479 -0.487085 -0.475542 -0.456325 -0.443154 -0.427238 -0.417320 -0.415175 -0.410118 -0.407562 -0.405172 -0.400403 -0.398244 -0.387668 -0.385491 -0.371073 -0.369871 -0.365355 -0.364373 -0.357673 -0.353880 -0.350218 -0.348629 -0.342614 -0.335937 -0.323000 -0.319897 -0.314500 -0.310569 -0.307313 -0.305010 -0.302892 -0.293742 -0.289854 -0.288487 -0.287860 -0.283051 -0.240957 -0.224512 -0.223189 -0.220575 -0.215815 -0.198555 -0.167001 -0.160079 -0.072378 -0.035573 -0.034054 -0.032074 0.003188 0.023638 0.073737 0.077740 0.082808 0.088756 0.089889 0.094141 0.099146 0.103560 0.111149 0.114521 0.117533 0.124266 0.127010 0.131400 0.132023 0.134544 0.137634 0.139809 0.143808 0.151908 0.154675 0.156006 0.163100 0.164934 0.169288 0.169997 0.175758 0.177325 0.178510 0.181039 0.182486 0.188522 0.197265 0.198303 0.201341 0.206369 0.207556 0.215894 0.216917 0.221095 0.231251 0.237856 0.241159 0.246903 0.252093 0.256081 0.258453 0.265232 0.268588 0.269897 0.283936 0.289991 0.292049 0.294190 0.306270 0.310482 0.316305 0.322826 0.330537 0.333057 0.336350 0.340281 0.343930 0.346575 0.348969 0.353930 0.359440 0.360123 0.363385 0.369049 0.373927 0.376061 0.381809 0.386767 0.389987 0.395054 0.398995 0.403221 0.407601 0.409562 0.413666 0.420210 0.424240 0.431497 0.436206 0.438950 0.440542 0.447994 0.449551 0.454551 0.460105 0.468123 0.471397 0.490837 0.493249 0.497602 0.508112 0.514119 0.525975 0.544542 0.550257 0.559260 0.564087 0.575165 0.590608 0.604173 0.607804 0.614169 0.617845 0.627213 0.631723 0.635118 0.640129 0.661486 0.670517 0.671939 0.683070 0.716402 0.720022 0.725512 0.754514 0.762389 0.768392 0.781613 0.790221 0.807463 0.824169 0.834845 0.851318 0.867294 0.870000 0.900609 0.914639 0.919940 0.921984 0.923087 0.929877 0.937042 0.950829 0.956777 0.968112 0.983936 0.996275 1.006592 1.024473 1.029277 1.032931 1.037482 1.039999 1.061661 1.066770 1.079295 1.082950 1.091424 1.101525 1.106678 1.142450 1.153863 1.157712 1.161143 1.167053 1.184577 1.196776 1.224810 1.226588 1.229486 1.252753 1.257427 1.288538 1.305686 1.316546 1.323575 1.355367 1.422185 1.442173 1.445059 1.483673 1.509998 1.518419 1.549216 1.580172 1.664204 22.306906 22.379575 22.503796 22.531869 22.544668 22.555965 22.581324 22.581786 22.588845 22.600743 22.620406 22.640604 22.650114 22.678050 22.681301 22.681933 22.693595 22.708861 22.744224 22.779132 22.801619 31.498058 31.532672 31.546516 41.454480 29.118221 22.047488 22.049163 22.049625 15.953980 15.956845 15.957620 15.957698 15.954571 15.955347 15.957762 15.955688 15.957236 15.957652 15.956265 15.955735 15.956351 15.954820 15.955239 15.957007 15.956372 15.954075 15.954287 15.954041 15.953488 2.498653 1.664915 1.816942 1.996118 1.495370 1.568968 1.473288 1.633525 1.461378 1.551894 1.602554 1.588709 1.605202 1.616353 1.521334 1.443624 1.565940 1.418224 1.452361 1.564065 1.390491 1.663696 1.234717 1.379390 0.997697 1.188849 1.208662 1.305692 1.290129 1.153642 1.211400 1.408142 1.293822 1.324521 1.341066 1.435150 1.202692 1.313131 1.268631 1.232578 1.327307 1.219357 1.342037 1.157286 1.322386 1.431260 1.197314 1.207002 1.315710 1.306557 1.254420 1.137201 1.129514 1.370647 1.484626 1.422712 1.490277 1.374875 1.598481 1.861588 1.158190 1.395488 1.273829 1.655494 1.690910 1.640225 1.735419 1.365119 1.440791 1.375684 1.715325 2.540284 1.784240 1.367574 1.211877 1.120394 1.308487 1.194048 1.516247 1.405923 1.303147 1.117334 1.150650 1.340829 1.260402 1.250109 1.117206 1.369039 1.104593 1.216268 1.426155 1.254265 1.285089 1.356383 1.239349 1.200468 1.300759 1.264556 1.313161 1.273081 1.291158 1.258053 1.303131 1.341517 1.186681 1.437650 1.353981 1.377332 1.373976 1.010740 1.528264 1.080466 1.569472 1.439058 1.244590 1.483994 1.659602 1.320211 1.271435 1.167317 1.312992 1.594700 1.515082 1.378557 1.336248 1.468119 1.482030 1.616213 1.518037 1.621633 1.710413 1.467170 1.731364 1.839701 1.739925 1.818133 1.795836 1.934259 1.913832 1.966910 1.864278 1.835306 1.715810 1.814081 1.720499 1.748073 1.840153 2.136554 1.576582 1.691043 1.690209 2.077594 1.825899 2.013413 2.044722 2.071735 1.964361 1.827793 2.091719 2.320865 2.083457 1.903827 1.900010 1.869798 2.042537 1.771123 2.259581 2.051094 2.012107 2.079814 1.985515 2.020462 2.106884 2.364083 2.205006 1.989357 2.300836 2.223574 2.194834 2.246851 2.246048 2.510352 2.606772 3.195628 2.481771 2.122256 2.174414 2.376607 2.211794 2.370607 2.309667 2.340743 2.195410 2.295975 2.181466 2.410866 2.255492 2.409809 2.456311 2.744225 2.532301 2.825504 2.798475 2.821160 2.940700 2.890534 2.889558 2.719145 2.878174 2.886139 2.930719 2.933139 2.999381 2.839985 2.970555 3.039054 2.916540 2.942605 2.875050 2.908606 2.829065 2.818942 2.730945 2.757721 2.790682 2.869983 2.470065 2.719192 2.899738 2.655914 2.557594 2.662532 2.842979 2.818826 2.865411 2.764300 2.713747 2.793602 2.693128 2.764941 2.900309 2.830007 2.773280 2.747246 2.877587 2.796693 3.261713 3.601099 3.105677 3.024475 3.093572 3.785154 4.064777 4.449189 57.410357 57.407464 57.402557 57.413383 57.412595 57.406344 57.405080 57.403971 57.407094 57.410803 57.390099 57.400725 57.389324 57.396125 57.386079 57.377893 57.399157 57.389532 57.399564 57.380992 57.382309 80.064161 80.073252 80.071773 105.851264 1.048969569616D+03 PT11264.100S Wed Jul 5 07:17:47 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13245 0.85925 0.96243 0.92835 1.08851 1.25540 1.06825 0.35226 0.45318 0.29263 1.15938 0.83085 0.83398 0.74195 1.06724 1.04578 0.91218 0.22454 0.20011 0.03031 1.15939 0.83089 0.83574 0.72598 1.07065 1.04793 0.90394 0.22546 0.21469 0.03353 1.16008 0.82992 0.91907 0.79066 0.95975 0.94351 0.90691 0.12101 0.26813 0.13410 1.17425 0.81413 0.73166 0.61671 0.92028 0.90853 0.83533 0.15514 0.12276 0.09005 1.17428 0.81415 0.73347 0.61453 0.88020 0.90097 0.87528 0.13223 0.10713 0.13566 1.17429 0.81413 0.73213 0.62286 0.87730 0.89894 0.87572 0.15275 0.11356 0.14871 1.17429 0.81414 0.73262 0.61877 0.91671 0.90430 0.83181 0.18094 0.13358 0.08566 1.17428 0.81409 0.73492 0.64500 0.90316 0.85094 0.91175 0.13901 0.10532 0.16003 1.17425 0.81428 0.73696 0.67065 0.92367 0.83460 0.94297 0.19225 0.12147 0.22139 1.17436 0.81377 0.76329 0.41968 0.91461 0.80135 0.84835 0.11275 0.18418 0.04553 1.17426 0.81380 0.75725 0.39527 0.89967 0.90923 0.83809 -0.12261 -0.13324 0.08889 1.17435 0.81391 0.75797 0.36170 0.90808 0.89204 0.81031 -0.15638 -0.17223 0.06474 1.17422 0.81407 0.72373 0.69163 0.87491 0.92561 0.89578 0.08459 0.24338 0.17642 1.17433 0.81391 0.75244 0.53548 0.92803 0.90037 0.81471 0.11870 0.11434 0.22808 1.17432 0.81396 0.75048 0.53116 0.91877 0.90921 0.81905 0.05937 0.21506 0.20701 1.17434 0.81396 0.75094 0.53956 0.91772 0.90566 0.81357 0.07570 0.22601 0.21521 1.17434 0.81397 0.75040 0.54066 0.92187 0.89655 0.81861 0.15642 0.12240 0.23652 1.17424 0.81409 0.72403 0.69177 0.86913 0.92308 0.89577 0.08299 0.23303 0.17522 1.17436 0.81391 0.75980 0.35124 0.90521 0.89312 0.80995 -0.14929 -0.15320 0.06206 1.17434 0.81401 0.75224 0.52775 0.91593 0.90752 0.81875 0.06778 0.22846 0.21856 1.17434 0.81401 0.75222 0.52814 0.92168 0.89827 0.82229 0.14797 0.13185 0.23495 1.17438 0.81411 0.75630 0.50469 0.92143 0.89347 0.80924 0.08428 0.06553 0.21244 1.17438 0.81411 0.75630 0.50443 0.91264 0.90477 0.80673 0.00019 0.17376 0.18821 1.17437 0.81415 0.75479 0.51455 0.92823 0.88930 0.81049 0.14588 0.04946 0.16720 0.51992 0.25048 0.51770 0.27520 0.51805 0.28634 0.51961 0.27091 0.51946 0.26677 0.51830 0.29461 0.51802 0.28896 0.51942 0.26930 0.51708 0.23970 0.51733 0.27075 0.51707 0.25664 0.51810 0.29146 0.51698 0.25607 0.51738 0.25863 0.51730 0.25700 0.51969 0.23376 0.52069 0.23472 0.51708 0.25914 0.51716 0.26013 0.52141 0.23908 0.52145 0.23914 0.52107 0.23665 0.52107 0.23628 0.49528 0.13631 0.52127 0.25051 0.52127 0.25057 0.52070 0.24781 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 O N N N 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 H -0.392724 -0.046321 -0.048202 -0.033136 -0.368852 -0.367893 -0.410391 -0.392831 -0.438494 -0.632496 -0.077870 0.379394 0.545512 -0.604330 -0.380389 -0.398404 -0.432681 -0.431747 -0.583343 0.532839 -0.425323 -0.425732 -0.235865 -0.235520 -0.248417 0.229605 0.207096 0.195610 0.209484 0.213771 0.187084 0.193023 0.211276 0.243224 0.211923 0.226287 0.190440 0.226952 0.223992 0.225698 0.246544 0.244585 0.223781 0.222705 0.239515 0.239414 0.242284 0.242651 0.368409 0.228217 0.228160 0.231487 0.00000 -9.92580 -9.91732 -9.91573 -9.91558 -9.91273 -9.91265 -9.91207 -9.91029 -9.90778 -9.90429 -9.90425 -9.90304 -9.90183 -9.90175 -9.90023 -9.90012 -9.89946 -9.89922 -9.89821 -9.89692 -0.97559 -0.85725 -0.82347 -0.79630 -0.77678 -0.77040 -0.72058 -0.68763 -0.68634 -0.67256 -0.67085 -0.66531 -0.64265 -0.61599 -0.58244 -0.57533 -0.55914 -0.54373 -0.54062 -0.53203 -0.51579 -0.49748 -0.48708 -0.47554 -0.45633 -0.44315 -0.42724 -0.41732 -0.41518 -0.41012 -0.40756 -0.40517 -0.40040 -0.39824 -0.38767 -0.38549 -0.37107 -0.36987 -0.36535 -0.36437 -0.35767 -0.35388 -0.35022 -0.34863 -0.34261 -0.33594 -0.32300 -0.31990 -0.31450 -0.31057 -0.30731 -0.30501 -0.30289 -0.29374 -0.28985 -0.28849 -0.28786 -0.28305 -0.24096 -0.22451 -0.22319 -0.22057 -0.21582 -0.19855 -0.16700 -0.16008 -0.07238 -0.03557 -0.03405 -0.03207 0.00319 0.02364 0.07374 0.07774 0.08281 0.08876 0.08989 0.09414 0.09915 0.10356 0.11115 0.11452 0.11753 0.12427 0.12701 0.13140 0.13202 0.13454 0.13763 0.13981 0.14381 0.15191 0.15468 0.15601 0.16310 0.16493 0.16929 0.17000 0.17576 0.17733 0.17851 0.18104 0.18249 0.18852 0.19727 0.19830 0.20134 0.20637 0.20756 0.21589 0.21692 0.22110 0.23125 0.23786 0.24116 0.24690 0.25209 0.25608 0.25845 0.26523 0.26859 0.26990 0.28394 0.28999 0.29205 0.29419 0.30627 0.31048 0.31631 0.32283 0.33054 0.33306 0.33635 0.34028 0.34393 0.34658 0.34897 0.35393 0.35944 0.36012 0.36339 0.36905 0.37393 0.37606 0.38181 0.38677 0.38999 0.39505 0.39900 0.40322 0.40760 0.40956 0.41367 0.42021 0.42424 0.43150 0.43621 0.43895 0.44054 0.44799 0.44955 0.45455 0.46011 0.46812 0.47140 0.49084 0.49325 0.49760 0.50811 0.51412 0.52598 0.54454 0.55026 0.55926 0.56409 0.57517 0.59061 0.60417 0.60780 0.61417 0.61785 0.62721 0.63172 0.63512 0.64013 0.66149 0.67052 0.67194 0.68307 0.71640 0.72002 0.72551 0.75451 0.76239 0.76839 0.78161 0.79022 0.80746 0.82417 0.83485 0.85132 0.86729 0.87000 0.90061 0.91464 0.91994 0.92198 0.92309 0.92988 0.93704 0.95083 0.95678 0.96811 0.98394 0.99627 1.00659 1.02447 1.02928 1.03293 1.03748 1.04000 1.06166 1.06677 1.07929 1.08295 1.09142 1.10153 1.10668 1.14245 1.15386 1.15771 1.16114 1.16705 1.18458 1.19678 1.22481 1.22659 1.22949 1.25275 1.25743 1.28854 1.30569 1.31655 1.32358 1.35537 1.42218 1.44217 1.44506 1.48367 1.51000 1.51842 1.54922 1.58017 1.66420 22.30691 22.37957 22.50380 22.53187 22.54467 22.55596 22.58132 22.58179 22.58884 22.60074 22.62041 22.64060 22.65011 22.67805 22.68130 22.68193 22.69360 22.70886 22.74422 22.77913 22.80162 31.49806 31.53267 31.54652 41.45448 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 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0.83085 0.83169 0.76045 1.12761 0.97140 0.90335 0.32068 0.15137 0.04508 1.15941 0.83090 0.83443 0.73067 1.13516 0.97642 0.89720 0.30760 0.14756 0.04480 1.16030 0.82966 0.93360 0.81744 1.00218 0.88608 0.85131 0.23028 0.15440 0.21332 1.17432 0.81415 0.73168 0.63280 0.92519 0.90237 0.80971 0.18238 0.09598 0.07521 1.17433 0.81416 0.73231 0.62542 0.88728 0.86413 0.88032 0.16688 0.06671 0.14029 1.17434 0.81416 0.73174 0.63198 0.88527 0.86250 0.88276 0.17869 0.07671 0.14885 1.17434 0.81416 0.73168 0.63043 0.92063 0.89584 0.81325 0.20464 0.12219 0.07145 1.17432 0.81409 0.73009 0.68459 0.90876 0.83071 0.90076 0.18552 0.08084 0.16045 1.17430 0.81432 0.73527 0.68120 0.92814 0.82147 0.92530 0.20905 0.11715 0.20732 1.17444 0.81384 0.76882 0.39275 0.91142 0.83310 0.80098 0.05283 0.06576 0.13174 1.17435 0.81387 0.74992 0.47432 0.88812 0.91229 0.80226 -0.11354 -0.19494 0.20629 1.17443 0.81394 0.75829 0.40600 0.90782 0.90566 0.75509 -0.17194 -0.23622 0.16090 1.17428 0.81410 0.72234 0.70570 0.87504 0.92172 0.87159 0.12103 0.24475 0.13886 1.17439 0.81390 0.75247 0.59660 0.95180 0.91416 0.74313 0.08121 0.11912 0.22609 1.17440 0.81395 0.75407 0.57077 0.91183 0.94443 0.74953 0.00580 0.21069 0.22196 1.17437 0.81398 0.74773 0.56623 0.92018 0.91821 0.77930 0.05118 0.20971 0.25805 1.17438 0.81399 0.74750 0.57268 0.93084 0.90879 0.77667 0.16535 0.09189 0.24671 1.17428 0.81412 0.72260 0.70498 0.87451 0.92140 0.87074 0.11691 0.24511 0.13705 1.17443 0.81397 0.75778 0.39435 0.90483 0.90408 0.76242 -0.18022 -0.21860 0.17294 1.17440 0.81405 0.75178 0.55132 0.91514 0.91972 0.77558 0.03469 0.21576 0.25367 1.17440 0.81405 0.75178 0.55126 0.92719 0.91044 0.77271 0.14786 0.11014 0.24774 1.17442 0.81415 0.75576 0.52013 0.92787 0.91161 0.76258 0.08818 0.04130 0.23231 1.17442 0.81415 0.75576 0.51987 0.91307 0.92556 0.76344 -0.02804 0.14764 0.24213 1.17442 0.81418 0.75465 0.53318 0.93270 0.90207 0.76818 0.12180 0.00823 0.23378 0.51512 0.25844 0.50973 0.29362 0.50963 0.29493 0.51563 0.28166 0.51518 0.27738 0.50900 0.30368 0.50902 0.30891 0.51525 0.27836 0.51261 0.26406 0.50846 0.26541 0.51315 0.26529 0.50873 0.30442 0.51311 0.26370 0.51299 0.26266 0.51326 0.26262 0.50831 0.19790 0.51157 0.19810 0.51306 0.26344 0.51302 0.26271 0.51644 0.25391 0.51626 0.25300 0.51628 0.25290 0.51632 0.25305 0.48470 0.14310 0.51630 0.26053 0.51632 0.26070 0.51602 0.25698 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 O N N N 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 H -0.442599 -0.101910 -0.064155 -0.078572 -0.343789 -0.351839 -0.387004 -0.378604 -0.470121 -0.613545 0.054346 0.287057 0.526043 -0.589413 -0.372874 -0.357436 -0.438930 -0.428809 -0.581718 0.514022 -0.406106 -0.407565 -0.228321 -0.228011 -0.243187 0.226444 0.196654 0.195442 0.202710 0.207441 0.187320 0.182064 0.206392 0.223333 0.226122 0.221563 0.186843 0.223184 0.224344 0.224118 0.293789 0.290339 0.223495 0.224265 0.229653 0.230737 0.230816 0.230629 0.372200 0.223164 0.222976 0.227002 0.00000 -8.67997426e-03 3.17307788e-01 -4.08647897e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0221 0.8065 -0.1039 0.8135 -143.7101 -135.2812 -149.6804 -4.2332 -0.8608 -6.6574 -0.8196 7.6094 -6.7899 -4.2332 -0.8608 -6.6574 176.4412 -24.7222 30.2519 12.1232 11.3358 -1.5674 -28.8750 -4.3094 30.1570 -4.1130 -17264.9353 -3007.3030 -775.2688 -371.6354 108.6436 -162.9388 -257.3131 70.3120 -96.1137 -3189.8970 -3137.7173 -673.5603 -154.9372 -86.9964 -135.0359 0 -1054.4168602 7.951E-9 2.741E-5 -0.6093193,5.6574141,-5.0480949,-3.1472709,-0.6399605,-4.9496144 C01 [X(C21H27N3O1)] -0.00868 0.3173078 -0.0408648 @ 0.000135510 -0.000014416 0.000031327 0.000013840 -0.000006549 0.000010500 0.000045264 0.000006047 0.000010430 -0.000092302 0.000085078 -0.000087676 -0.000005644 0.000035230 0.000027775 0.000007563 0.000019860 0.000013197 -0.000045075 -0.000039741 -0.000021720 -0.000004457 -0.000024586 0.000035670 -0.000006138 -0.000062158 -0.000074473 -0.000035211 0.000012279 -0.000005210 -0.000024492 -0.000062679 0.000070708 -0.000003856 -0.000007060 -0.000008635 -0.000055374 0.000042540 -0.000028640 0.000052460 -0.000012802 0.000021202 0.000079637 0.000025821 -0.000028775 0.000045364 0.000021528 -0.000012964 -0.000014811 -0.000017160 0.000022775 -0.000050169 -0.000031802 0.000014457 -0.000033354 -0.000022417 -0.000011422 -0.000028570 0.000012859 0.000006913 0.000044949 0.000014664 -0.000020717 0.000042036 -0.000002379 0.000009439 -0.000023654 -0.000002288 0.000003286 -0.000007192 -0.000014511 0.000002997 -0.000011916 0.000007655 0.000003985 -0.000013702 -0.000006061 0.000015722 0.000008511 -0.000010314 0.000010225 0.000000935 -0.000024157 0.000001944 0.000000181 0.000006622 -0.000011788 0.000008566 -0.000011179 -0.000006790 0.000002469 0.000014048 -0.000005127 0.000009262 0.000014466 -0.000007803 0.000007676 -0.000010074 0.000011992 -0.000012214 -0.000008706 0.000001907 -0.000013675 0.000038889 -0.000008919 0.000007547 -0.000002550 0.000010459 0.000000000 -0.000006689 0.000000761 0.000014035 -0.000007409 -0.000007181 -0.000014022 0.000012431 -0.000005403 -0.000004536 0.000004588 0.000011114 0.000005780 0.000006492 0.000024211 -0.000026816 -0.000002415 0.000017024 0.000012528 -0.000002980 -0.000008099 0.000006109 0.000019656 -0.000008294 0.000005721 -0.000005726 -0.000009513 0.000017428 0.000015028 -0.000008877 -0.000002505 0.000001975 0.000004081 -0.000004799 0.000000212 0.000004548 -0.000020507 0.000000230 -0.000012173 -0.000007739 0.000004444 -0.000004470 -0.000005538 -0.000004701 0.000005010 -0.000005100 0.000000869 0.000001010 310.2441999999998 AuxInfo=1/0/N:10,25,23,24,21,22,19,14,17,18,15,16,7,8,5,6,9,20,13,12,11,4,3,2,1/E:(3,4)(5,6)(9,10)(11,12)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,18.3,19.3,20.3,21.3,22.2/rA:52ONNN2CCCCCCC3C3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s2;s3s5;s3s6;s2;s3;s4s9;s11;;s13;s12;s12;s13s15;s13s16;s14;s19;s20;s20;s21;s22;s23s24;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s14;s14;s15;s16;s19;s19;s17;s18;s21;s22;s1;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000129709 EM64L-G09RevD.01 5-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C21H27N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 310.2441999999998 0 1 AuxInfo=1/0/N:10,25,23,24,21,22,19,14,17,18,15,16,7,8,5,6,9,20,13,12,11,4,3,2,1/E:(3,4)(5,6)(9,10)(11,12)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,18.3,19.3,20.3,21.3,22.2/rA:52ONNN2CCCCCCC3C3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s2;s3s5;s3s6;s2;s3;s4s9;s11;;s13;s12;s12;s13s15;s13s16;s14;s19;s20;s20;s21;s22;s23s24;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s14;s14;s15;s16;s19;s19;s17;s18;s21;s22;s1;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26302.inp" -scrdir="/scratch/" chk=000129709-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000129709 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 16 14 14 14 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 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000198 0.000047 0.069426 0.023989 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.118792e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2002.8876980883 304 708 304 91 91 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F C21H27N3O 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 0 310.2441999999998 AuxInfo=1/0/N:10,25,23,24,21,22,19,14,17,18,15,16,7,8,5,6,9,20,13,12,11,4,3,2,1/E:(3,4)(5,6)(9,10)(11,12)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,18.3,19.3,20.3,21.3,22.2/rA:52ONNN2CCCCCCC3C3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s2;s3s5;s3s6;s2;s3;s4s9;s11;;s13;s12;s12;s13s15;s13s16;s14;s19;s20;s20;s21;s22;s23s24;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s14;s14;s15;s16;s19;s19;s17;s18;s21;s22;s1;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3441093 0.0746686 0.0647055 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= 20910 NPrTT= 105717 LenC2= 16026 LenP2D= 48480. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 6.62D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 288 288 288 288 288 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1054.05186383927 -1054.18277929064 -0.130915451371 -1054.33401683355 -0.151237542915 -1053.75148664543 0.582530188127 -1054.34916911150 -0.597682466078 -1054.41472727140 -0.065558159895 -1054.41640382560 -0.001676554200 -1054.41683735180 -0.000433526202 -1054.41686183936 -0.000024487555 -1054.41680382662 0.000058012740 -1054.41680959971 -0.000005773093 -1054.41680431895 0.000005280762 -1054.41681151857 -0.000007199626 -1054.41681175585 -0.000000237279 -1054.41681175987 -0.000000004020 -1054.41681176003 -0.000000000152 -1054.41681176009 -0.000000000060 -1054.41681176 17 1.048969824256e+03 -6.458368737601e+03 2.352094403496e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 300058 IEndB= 300058 NGot= 402653184 MDV= 402462487 LenX= 402462487 LenY= 402369630 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652356 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= 630000000 NMat= 159 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 1.94D-14 1.00D-09 XBig12= 6.07D+02 1.40D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 1.94D-14 1.00D-09 XBig12= 1.81D+02 1.94D+00. 156 vectors produced by pass 2 Test12= 1.94D-14 1.00D-09 XBig12= 5.23D-01 9.41D-02. 156 vectors produced by pass 3 Test12= 1.94D-14 1.00D-09 XBig12= 1.46D-04 8.78D-04. 88 vectors produced by pass 4 Test12= 1.94D-14 1.00D-09 XBig12= 3.00D-08 1.64D-05. 4 vectors produced by pass 5 Test12= 1.94D-14 1.00D-09 XBig12= 2.69D-12 1.19D-07. 2 vectors produced by pass 6 Test12= 1.94D-14 1.00D-09 XBig12= 2.07D-15 2.70D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 718 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 261.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 355.499 16.098 263.063 7.137 31.273 166.793 568.332 41.911 506.484 22.279 104.929 291.694 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8096S Wed Jul 5 07:51:44 2017 -18.79841 -14.04557 -13.99105 -13.98524 -9.94471 -9.92580 -9.91731 -9.91572 -9.91558 -9.91273 -9.91265 -9.91206 -9.91028 -9.90778 -9.90429 -9.90425 -9.90304 -9.90183 -9.90175 -9.90023 -9.90013 -9.89946 -9.89922 -9.89820 -9.89692 -0.97559 -0.85724 -0.82347 -0.79630 -0.77678 -0.77040 -0.72058 -0.68762 -0.68634 -0.67256 -0.67085 -0.66531 -0.64265 -0.61599 -0.58244 -0.57533 -0.55914 -0.54373 -0.54062 -0.53203 -0.51579 -0.49748 -0.48708 -0.47554 -0.45632 -0.44315 -0.42724 -0.41732 -0.41517 -0.41012 -0.40756 -0.40517 -0.40040 -0.39824 -0.38767 -0.38549 -0.37107 -0.36987 -0.36536 -0.36437 -0.35767 -0.35388 -0.35022 -0.34863 -0.34261 -0.33594 -0.32300 -0.31990 -0.31450 -0.31057 -0.30731 -0.30501 -0.30289 -0.29374 -0.28985 -0.28849 -0.28786 -0.28305 -0.24096 -0.22451 -0.22319 -0.22057 -0.21582 -0.19855 -0.16700 -0.16007 -0.07238 -0.03557 -0.03405 -0.03207 0.00318 0.02364 0.07374 0.07775 0.08281 0.08876 0.08988 0.09414 0.09915 0.10356 0.11115 0.11452 0.11753 0.12427 0.12701 0.13140 0.13202 0.13454 0.13764 0.13981 0.14381 0.15191 0.15468 0.15601 0.16310 0.16494 0.16929 0.17000 0.17576 0.17733 0.17851 0.18104 0.18249 0.18852 0.19726 0.19831 0.20134 0.20637 0.20756 0.21590 0.21692 0.22110 0.23125 0.23786 0.24116 0.24690 0.25210 0.25608 0.25846 0.26523 0.26860 0.26989 0.28394 0.28999 0.29205 0.29419 0.30626 0.31048 0.31631 0.32283 0.33054 0.33307 0.33636 0.34028 0.34394 0.34658 0.34897 0.35394 0.35944 0.36013 0.36340 0.36906 0.37394 0.37607 0.38181 0.38678 0.39000 0.39506 0.39900 0.40326 0.40761 0.40957 0.41367 0.42022 0.42425 0.43151 0.43621 0.43895 0.44055 0.44801 0.44956 0.45455 0.46010 0.46813 0.47140 0.49083 0.49325 0.49760 0.50811 0.51412 0.52597 0.54454 0.55025 0.55926 0.56408 0.57517 0.59062 0.60418 0.60779 0.61417 0.61784 0.62722 0.63172 0.63511 0.64014 0.66153 0.67053 0.67194 0.68308 0.71641 0.72002 0.72551 0.75452 0.76239 0.76839 0.78162 0.79022 0.80746 0.82417 0.83487 0.85132 0.86731 0.87000 0.90060 0.91464 0.91994 0.92199 0.92309 0.92988 0.93704 0.95083 0.95678 0.96811 0.98394 0.99628 1.00659 1.02448 1.02929 1.03293 1.03750 1.04000 1.06167 1.06678 1.07929 1.08295 1.09143 1.10153 1.10670 1.14244 1.15387 1.15771 1.16114 1.16706 1.18457 1.19677 1.22481 1.22659 1.22948 1.25277 1.25742 1.28854 1.30568 1.31653 1.32357 1.35537 1.42219 1.44218 1.44506 1.48368 1.51000 1.51843 1.54923 1.58019 1.66422 22.30691 22.37958 22.50380 22.53187 22.54467 22.55597 22.58133 22.58179 22.58885 22.60074 22.62041 22.64061 22.65012 22.67805 22.68131 22.68193 22.69359 22.70886 22.74422 22.77913 22.80162 31.49806 31.53268 31.54652 41.45448 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 O N N N 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 H -0.442609 -0.101936 -0.064207 -0.078553 -0.343836 -0.351696 -0.386839 -0.378533 -0.470013 -0.613582 0.054277 0.287044 0.526080 -0.589416 -0.372795 -0.357475 -0.439023 -0.428731 -0.581698 0.514072 -0.406188 -0.407518 -0.228308 -0.228045 -0.243185 0.226471 0.196632 0.195378 0.202675 0.207406 0.187252 0.182033 0.206384 0.223330 0.226098 0.221570 0.186841 0.223193 0.224339 0.224116 0.293731 0.290338 0.223487 0.224258 0.229673 0.230712 0.230836 0.230612 0.372203 0.223156 0.222988 0.227000 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 O N N N C C C C C C C C C C C C C C C C C C C C C -0.070406 -0.101936 -0.064207 -0.078553 0.079267 0.046356 0.007820 0.009884 -0.020584 0.018022 0.054277 0.287044 0.526080 -0.140961 -0.079064 -0.067136 -0.209349 -0.198019 -0.133953 0.514072 -0.175353 -0.176906 -0.005152 -0.005057 -0.016185 0.00000 -5.55485863e-03 -3.15221827e-01 -5.46698923e-02 3.55498791e+02 1.60975942e+01 2.63062853e+02 7.13702710e+00 3.12734430e+01 1.66792943e+02 -7.7981 -3.6135 -2.9693 -0.0008 -0.0007 0.0006 12.9076 15.4441 23.2503 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 12.0806 15.4073 23.2432 32.2969 36.3698 41.8031 47.7254 66.6356 86.1708 108.6822 135.0051 179.5652 212.3076 216.0599 226.2012 233.9167 261.6764 270.5554 296.0116 308.4627 313.1976 330.5770 354.1064 355.3938 378.9772 400.9148 402.8324 403.4078 427.1313 460.9776 464.2493 483.1014 485.7800 522.7198 571.5028 590.1972 617.5315 628.5809 635.0973 673.9211 703.6629 707.9737 743.7704 750.5877 760.6347 782.7916 786.5110 795.1831 833.6606 845.9946 853.8669 859.6060 869.8668 876.9413 916.6009 917.6143 975.6907 978.7242 982.4794 988.6394 989.8893 992.3469 999.0917 1001.6890 1007.2216 1015.0527 1021.3549 1026.4014 1049.3851 1061.8764 1073.0795 1075.2116 1083.3076 1113.5951 1117.0043 1135.6857 1142.5593 1148.0543 1148.8720 1171.6906 1185.8394 1192.6484 1200.6447 1203.0051 1216.3493 1224.7431 1248.6259 1263.4479 1268.9624 1270.5796 1279.3318 1281.6274 1296.5818 1304.6060 1322.2404 1325.1310 1327.4030 1332.4799 1344.9829 1364.8759 1373.3224 1374.5366 1381.9493 1388.2338 1414.6688 1429.2166 1439.7993 1450.1679 1452.1067 1458.6966 1459.7390 1469.3103 1471.5868 1474.9731 1481.4562 1483.4075 1486.3947 1499.8388 1561.2972 1574.8027 1592.7476 1613.3741 1618.2242 2840.0606 2847.3980 2862.8607 2872.3241 2883.9925 2903.1432 2985.5674 2994.7021 3015.7534 3016.8633 3021.0699 3025.6914 3030.0044 3034.1175 3055.1604 3060.8277 3075.0955 3112.0520 3113.3176 3113.4277 3117.7631 3130.2561 3135.1434 3142.2164 3161.0734 3201.4581 3558.7613 3.6609 4.7826 3.3359 4.8184 3.6034 3.7727 3.2260 4.8248 4.7054 4.1183 4.9192 3.7560 3.3227 1.8375 1.6896 3.5641 4.3305 2.1761 4.3398 3.4622 2.4497 2.3787 2.8090 2.4683 3.1262 2.0244 2.8209 2.8161 2.8086 3.0276 1.8104 3.1471 2.9268 3.0829 5.0727 2.4838 6.3612 3.0337 5.2764 4.7235 2.4354 2.5902 4.0544 3.5612 2.0786 3.0771 1.2088 5.1080 2.3455 1.5398 1.2470 1.4935 2.0279 3.3066 2.1744 1.5242 1.3960 1.4862 1.6781 2.0224 6.2921 1.4660 2.0656 1.7352 2.2905 3.2506 2.6219 2.1856 1.6127 2.7130 1.6548 1.5524 1.7682 2.0842 1.3750 2.0161 3.0202 1.2130 2.5164 1.0516 1.1129 1.1921 1.2748 1.1911 2.5119 2.2823 1.7986 3.3528 1.2412 1.4374 1.4167 1.6012 1.3056 1.3118 1.3784 1.3076 1.2632 1.2971 1.3083 1.4732 1.4290 3.8444 7.8934 1.6200 2.8892 1.1699 2.1780 1.0861 1.0782 1.0769 1.0677 1.0950 1.1271 1.1097 1.0538 2.2508 1.1024 2.4655 6.2103 6.1696 6.0585 6.1898 6.1660 1.0698 1.0646 1.0632 1.0691 1.0691 1.0669 1.0591 1.0597 1.0916 1.0727 1.0908 1.0871 1.0895 1.1013 1.0895 1.1049 1.1010 1.0884 1.0866 1.0874 1.0905 1.0906 1.0966 1.0958 1.1015 1.0935 1.0673 0.0003 0.0007 0.0011 0.0030 0.0028 0.0039 0.0043 0.0126 0.0206 0.0287 0.0528 0.0714 0.0882 0.0505 0.0509 0.1149 0.1747 0.0939 0.2240 0.1941 0.1416 0.1532 0.2075 0.1837 0.2645 0.1917 0.2697 0.2700 0.3019 0.3791 0.2299 0.4328 0.4069 0.4963 0.9762 0.5098 1.4292 0.7062 1.2539 1.2640 0.7105 0.7649 1.3214 1.1821 0.7086 1.1109 0.4406 1.9030 0.9604 0.6493 0.5357 0.6502 0.9041 1.4982 1.0763 0.7561 0.7830 0.8388 0.9544 1.1646 3.6326 0.8506 1.2148 1.0258 1.3691 1.9733 1.6114 1.3566 1.0464 1.8024 1.1227 1.0574 1.2226 1.5228 1.0108 1.5321 2.3229 0.9419 1.9569 0.8506 0.9220 0.9991 1.0828 1.0156 2.1897 2.0171 1.6522 3.1533 1.1776 1.3672 1.3661 1.5496 1.2932 1.3154 1.4199 1.3528 1.3114 1.3569 1.3944 1.6170 1.5879 4.2795 8.8817 1.8395 3.4067 1.4079 2.6602 1.3457 1.3395 1.3501 1.3404 1.3928 1.4381 1.4224 1.3626 2.9182 1.4351 3.2678 8.9193 9.0149 9.0554 9.4928 9.5132 5.0840 5.0857 5.1341 5.1969 5.2390 5.2982 5.5622 5.5996 5.8491 5.7520 5.8659 5.8639 5.8936 5.9736 5.9916 6.0991 6.1339 6.2108 6.2053 6.2101 6.2455 6.2962 6.3503 6.3744 6.4847 6.6036 7.9644 0.0074 0.0130 0.0178 0.0459 0.0190 0.1554 0.1190 0.3207 0.4957 1.9833 2.1038 0.5788 0.9980 0.1722 0.3232 0.6644 0.1828 1.7557 0.7971 2.9156 1.2142 12.0840 0.9445 2.0016 1.7662 0.4324 0.2453 2.3913 33.4851 19.0586 74.9721 11.8980 4.4409 14.6618 4.2711 20.2813 0.0435 25.3283 2.6979 5.3567 44.4616 31.8246 2.3996 1.9326 34.8927 42.1301 1.6565 2.6345 29.8305 0.4774 0.0072 11.9959 43.1275 85.6733 41.2412 2.5317 0.0547 4.6128 0.6912 48.5858 0.1534 0.7705 0.2879 0.8496 35.3669 3.5874 5.9065 7.5031 4.7200 3.3822 14.3061 3.0085 2.3372 27.0201 2.7937 6.5418 15.8441 2.7890 47.0544 0.1204 0.1218 2.3312 3.4637 12.0524 0.3296 3.0233 19.5201 39.0064 0.8527 8.7368 17.2345 52.6862 33.1372 1.1599 0.2519 1.7960 1.8634 20.4331 9.2988 1.6895 5.3395 4.3787 0.0836 1.4982 2.1049 1.6643 6.1616 4.0041 0.1637 23.8061 16.1689 26.9744 0.8721 5.5952 8.1816 21.5926 11.3300 45.3685 8.4789 13.4709 1.6511 19.1091 26.6165 58.2329 54.1701 120.6947 67.0514 155.1525 108.9929 2.0266 61.1860 12.1278 51.0262 43.1761 76.7266 43.3814 0.0274 23.9207 24.4285 34.4306 14.5981 12.8890 9.5615 14.8658 10.6799 24.2812 45.5224 29.4242 3.2857 50.1830 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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