Gaussian 09 GINC-KIMIK2063 CBGUSER 000057769 EM64L-G09RevD.01 23-May-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 290.2081999999998 0 1 AuxInfo=1/0/N:21,22,19,20,16,17,14,15,9,10,8,11,12,13,6,7,18,5,23,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)/CRV:13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:54OOO1NC3C3C3CCCCC3C3CCCCC3CCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s4;s6;s7;s1s8;s6;s7;s4;s4;s9;s10;s12s13;s14;s15;s16;s17;s2s3s18;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31675.inp" -scrdir="/scratch/" chk=000057769.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 000057769 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 16 16 16 14 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 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 19 19 19 20 20 20 21 21 21 22 22 22 5 11 23 54 23 8 14 15 6 7 9 12 10 13 11 24 25 16 26 27 17 28 29 30 31 18 32 18 33 19 34 35 20 36 37 21 38 39 22 40 41 23 42 43 44 45 46 47 48 49 50 51 52 53 1.3704 1.4216 1.3615 0.9811 1.2356 1.4625 1.4623 1.4624 1.3949 1.3948 1.4932 1.3949 1.4933 1.395 1.5204 1.0972 1.0988 1.5343 1.0986 1.094 1.5343 1.0926 1.0986 1.0951 1.0954 1.3948 1.087 1.3949 1.0875 1.5194 1.0979 1.0951 1.5193 1.0957 1.0959 1.5205 1.0968 1.0968 1.5203 1.0969 1.0968 1.4541 1.0934 1.0934 1.0969 1.0954 1.0941 1.0959 1.0946 1.0947 1.0944 1.0947 1.0946 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 5 23 8 8 14 1 1 6 5 5 9 5 5 10 4 4 4 11 11 24 6 6 6 16 16 26 7 7 7 17 17 28 1 1 1 8 8 30 6 6 18 7 7 18 4 4 4 19 19 34 4 4 4 20 20 36 9 9 9 21 21 38 10 10 10 22 22 40 12 12 13 14 14 14 42 42 43 15 15 15 45 45 46 16 16 16 48 48 49 17 17 17 51 51 52 2 2 3 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 11 54 14 15 15 6 7 7 9 12 12 10 13 13 11 24 25 24 25 25 16 26 27 26 27 27 17 28 29 28 29 29 8 30 31 30 31 31 18 32 32 18 33 33 19 34 35 34 35 35 20 36 37 36 37 37 21 38 39 38 39 39 22 40 41 40 41 41 13 23 23 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 51 52 53 52 53 53 3 18 18 116.7934 111.8365 110.4628 110.45 110.4622 120.0037 119.9964 119.9999 120.79 120.0001 119.2099 120.7815 120.0012 119.2172 110.6765 112.9381 110.8386 109.5754 106.808 105.7173 112.1956 109.1536 111.4849 109.1124 110.1545 104.424 112.1927 111.7718 109.209 109.8167 109.0754 104.4598 108.7481 109.3793 109.8979 109.515 111.7101 107.5624 120.0008 118.398 121.601 119.9976 119.6624 120.3398 111.1777 109.281 112.1098 109.0621 110.682 104.2615 111.1823 109.382 114.1347 105.5926 110.601 105.4306 111.8983 109.9437 110.0617 109.0356 108.995 106.7632 111.8965 109.9981 110.0136 108.8913 109.1458 106.7516 120.0005 120.035 119.9646 113.7186 113.4275 108.4045 109.087 105.8669 105.7515 111.7175 112.6172 109.526 108.8821 107.2152 106.6172 110.9754 110.9151 110.2937 108.3251 108.1183 108.1112 110.9633 110.9572 110.2823 108.3281 108.0917 108.1152 122.0784 112.4857 125.4359 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 5 5 5 54 54 14 14 14 15 15 15 8 8 8 15 15 15 8 8 8 14 14 14 1 1 7 7 1 1 6 6 5 5 5 12 12 12 5 5 9 9 5 5 5 13 13 13 5 5 10 10 4 4 4 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 6 6 32 32 7 7 33 33 4 4 4 34 34 34 35 35 35 4 4 4 36 36 36 37 37 37 9 9 9 38 38 38 39 39 39 10 10 10 40 40 40 41 41 41 12 12 13 13 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 5 5 11 11 11 23 23 8 8 8 8 8 8 14 14 14 14 14 14 15 15 15 15 15 15 6 6 6 6 7 7 7 7 9 9 9 9 9 9 12 12 12 12 10 10 10 10 10 10 13 13 13 13 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 6 7 8 30 31 3 18 11 24 25 11 24 25 19 34 35 19 34 35 20 36 37 20 36 37 9 12 9 12 10 13 10 13 16 26 27 16 26 27 18 32 18 32 17 28 29 17 28 29 18 33 18 33 1 30 31 1 30 31 1 30 31 21 38 39 21 38 39 21 38 39 22 40 41 22 40 41 22 40 41 13 23 13 23 12 23 12 23 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 50 51 52 53 51 52 53 51 52 53 2 3 2 3 89.9987 -90.0549 -150.915 89.524 -28.3476 -0.0162 -179.9624 159.268 -77.4625 40.9504 -78.227 45.0425 163.4555 62.4968 -57.9403 -173.0162 -60.0011 179.5618 64.4859 177.4994 61.2729 -56.5473 -59.9952 -176.2217 65.9581 -0.0812 179.9401 179.9723 -0.0063 -0.0465 -179.9491 179.8999 -0.0027 90.0246 -148.907 -34.0664 -89.9966 31.0718 145.9124 0.0108 -179.8305 -179.9682 0.1905 -89.9027 33.9592 149.0395 90.0007 -146.1375 -31.0572 0.0072 179.8316 -179.8969 -0.0726 179.2672 -61.2565 57.8009 54.0746 173.551 -67.3916 -59.9893 59.487 178.5445 178.614 -60.0671 57.2651 57.522 178.8408 -63.827 -56.5577 64.7611 -177.9067 178.6138 57.4416 -59.8803 53.6677 -67.5044 175.1737 -60.2515 178.5763 61.2544 -0.0063 -179.9706 179.8298 -0.1346 -0.0027 179.9617 -179.8259 0.1385 -58.2614 67.1638 -175.7079 62.3048 -172.27 -55.1417 176.4493 -58.1255 59.0028 -48.2052 74.7039 -166.8425 70.3271 -166.7639 -48.3102 -176.0942 -53.1852 65.2685 -60.3087 60.1546 179.8991 177.8497 -61.6871 58.0575 61.654 -177.8828 -58.1383 -60.3681 60.119 179.8882 61.4419 -178.071 -58.3018 177.6272 -61.8857 57.8835 -0.062 179.994 179.9737 0.0296 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 290 324 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 54 54 54 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= 20100 NPrTT= 100257 LenC2= 17044 LenP2D= 51591. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 3.53D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 290 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00001 0.00006 0.00197 0.00296 0.00322 0.00382 0.00496 0.00498 0.00535 0.00576 0.00674 0.00866 0.00891 0.01141 0.01372 0.01629 0.01804 0.01924 0.02126 0.02136 0.02156 0.02163 0.02202 0.02215 0.02249 0.02642 0.03609 0.03619 0.03932 0.04184 0.04239 0.04251 0.04732 0.04836 0.04883 0.05180 0.05428 0.05519 0.05527 0.05537 0.05565 0.05571 0.05592 0.05594 0.05616 0.05640 0.05697 0.05704 0.05743 0.05817 0.06673 0.08116 0.08274 0.09054 0.09161 0.09316 0.09657 0.10245 0.11131 0.12134 0.12153 0.12749 0.12807 0.13020 0.13056 0.13261 0.13807 0.14559 0.15966 0.15982 0.15994 0.15998 0.16000 0.16001 0.16002 0.16005 0.16006 0.16017 0.16044 0.16082 0.16323 0.16487 0.19614 0.20219 0.20681 0.21324 0.21916 0.21918 0.22067 0.22242 0.22896 0.23355 0.23453 0.24124 0.24716 0.24969 0.24972 0.25044 0.25242 0.25771 0.27756 0.28940 0.29230 0.29287 0.30326 0.30435 0.30641 0.30726 0.31173 0.33251 0.33513 0.33826 0.33839 0.33884 0.33957 0.34002 0.34024 0.34038 0.34046 0.34060 0.34074 0.34113 0.34148 0.34166 0.34207 0.34246 0.34271 0.34279 0.34281 0.34288 0.34301 0.34304 0.34328 0.34393 0.34435 0.34483 0.34505 0.34852 0.35080 0.35115 0.35214 0.36683 0.37227 0.37912 0.41225 0.42635 0.42886 0.44132 0.46131 0.46570 0.47368 0.48050 0.48999 0.51816 0.55106 0.93058 RFO step: Lambda=-1.57398622D-07. 1 2 3 0.01122745 0.00004528 0.00000000 0.00002177 0.00000004 0.00000004 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 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-0.00059 0.00001 -0.00004 -0.00005 -0.00029 -0.00034 -0.00035 -0.00005 -0.00011 -0.00012 -0.00007 -0.00005 0.00010 0.00012 -0.00002 -0.00004 0.00018 0.00016 0.00103 0.00099 0.00107 0.00099 0.00095 0.00103 0.00092 0.00088 0.00096 -0.00045 -0.00053 -0.00053 -0.00046 -0.00054 -0.00054 -0.00050 -0.00058 -0.00058 -0.00002 -0.00002 -0.00001 -0.00009 -0.00008 -0.00007 -0.00003 -0.00003 -0.00002 -0.00004 -0.00003 -0.00004 0.00003 0.00004 0.00003 0.00001 0.00002 0.00001 0.00009 -0.00004 0.00011 -0.00002 2.68469 2.81375 2.66164 1.87946 2.37480 2.79887 2.80587 2.80689 2.69254 2.69121 2.87192 2.66801 2.87125 2.66663 2.90259 2.10730 2.08862 2.93885 2.09240 2.09121 2.93953 2.08990 2.09230 2.09202 2.09489 2.67824 2.06798 2.67851 2.07071 2.93551 2.09143 2.08931 2.90983 2.09142 2.11501 2.91560 2.09010 2.09305 2.91519 2.09057 2.09305 2.80186 2.08947 2.08858 2.09004 2.08682 2.08803 2.08913 2.09139 2.09156 2.08877 2.09145 2.09117 2.08878 2.00594 1.88910 1.99681 1.97254 2.01613 2.06954 2.07577 2.13642 2.11231 2.05936 2.11034 2.11624 2.05653 2.10919 1.92368 1.97465 1.91221 1.89779 1.89135 1.86155 1.96047 1.91227 1.93287 1.90366 1.88339 1.86859 1.95791 1.93358 1.91199 1.88508 1.90205 1.87085 1.86327 1.92337 1.91408 1.92764 1.94542 1.89028 2.10882 2.09505 2.07931 2.11252 2.10055 2.07012 2.02758 1.87281 1.88853 1.90647 1.90837 1.85203 1.97895 1.87161 1.95415 1.89110 1.91080 1.85134 1.95826 1.89482 1.90326 1.92025 1.91889 1.86586 1.95833 1.89507 1.90298 1.92106 1.91848 1.86539 2.09240 2.12941 2.06138 1.94219 1.94972 1.92257 1.88577 1.88184 1.87921 1.92361 1.95811 1.92199 1.88831 1.89555 1.87446 1.94193 1.93755 1.94113 1.87945 1.88087 1.88015 1.93805 1.94099 1.94117 1.87912 1.88099 1.88078 2.11115 1.96966 2.20238 1.58328 -1.61485 -2.98726 1.20209 -0.87725 -0.00033 3.14056 2.41877 -1.73546 0.33907 -1.50871 0.62025 2.69478 1.20044 -0.93788 -2.92946 -1.13519 3.00968 1.01809 2.84101 0.75431 -1.26952 -1.09555 3.10093 1.07710 0.01903 3.10910 -3.06395 0.02612 -0.01984 -3.10865 3.06294 -0.02587 1.36455 -2.80001 -0.74265 -1.72401 0.39461 2.45197 -0.00835 3.13628 3.08178 -0.05677 -1.40764 0.70046 2.76085 1.67958 -2.49550 -0.43511 0.00790 -3.13512 -3.08114 0.05903 3.09460 -1.09751 1.00470 0.92080 3.01188 -1.16910 -1.09623 0.99485 3.09706 -3.12514 -0.99909 1.02787 1.03451 -3.12263 -1.09568 -0.98966 1.13638 -3.11984 -3.13282 1.02308 -1.00330 1.01448 -1.11281 -3.13919 -1.01242 -3.13971 1.11710 -0.00866 3.13434 3.12992 -0.01026 0.00891 -3.13404 -3.13129 0.00895 -1.01832 1.09106 -3.10444 1.10223 -3.07159 -0.98390 3.12194 -1.05187 1.03582 -0.93710 1.16833 -3.02808 1.13843 -3.03933 -0.95255 -3.13304 -1.02762 1.05917 -1.03514 1.05773 -3.13223 3.13658 -1.05373 1.03950 1.08611 -3.10420 -1.01097 -1.04366 1.04851 -3.13832 1.06873 -3.12229 -1.02592 3.11887 -1.07215 1.02421 0.00004 3.14088 -3.14017 0.00068 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000005 0.059366 0.011230 0.002500 0.001667 0.010000 0.006667 YES YES NO NO -4.914300e-07 Optimization completed on the basis of negligible forces. -- 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 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 19 19 19 20 20 20 21 21 21 22 22 22 5 11 23 54 23 8 14 15 6 7 9 12 10 13 11 24 25 16 26 27 17 28 29 30 31 18 32 18 33 19 34 35 20 36 37 21 38 39 22 40 41 23 42 43 44 45 46 47 48 49 50 51 52 53 1.4207 1.489 1.4085 0.9946 1.2567 1.4811 1.4848 1.4854 1.4248 1.4241 1.5198 1.4118 1.5194 1.4111 1.536 1.1152 1.1052 1.5552 1.1072 1.1066 1.5555 1.1059 1.1072 1.107 1.1085 1.4173 1.0943 1.4174 1.0958 1.5534 1.1067 1.1056 1.5398 1.1067 1.1192 1.5429 1.106 1.1076 1.5426 1.1063 1.1076 1.4827 1.1057 1.1052 1.106 1.1043 1.1049 1.1055 1.1067 1.1068 1.1053 1.1067 1.1066 1.1053 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 5 23 8 8 14 1 1 6 5 5 9 5 5 10 4 4 4 11 11 24 6 6 6 16 16 26 7 7 7 17 17 28 1 1 1 8 8 30 6 6 18 7 7 18 4 4 4 19 19 34 4 4 4 20 20 36 9 9 9 21 21 38 10 10 10 22 22 40 12 12 13 14 14 14 42 42 43 15 15 15 45 45 46 16 16 16 48 48 49 17 17 17 51 51 52 2 2 3 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 11 54 14 15 15 6 7 7 9 12 12 10 13 13 11 24 25 24 25 25 16 26 27 26 27 27 17 28 29 28 29 29 8 30 31 30 31 31 18 32 32 18 33 33 19 34 35 34 35 35 20 36 37 36 37 37 21 38 39 38 39 39 22 40 41 40 41 41 13 23 23 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 51 52 53 52 53 53 3 18 18 114.9468 108.234 114.3993 113.0119 115.505 118.592 118.915 122.4095 121.0344 117.9898 120.9078 121.2422 117.8314 120.8572 110.2384 113.1435 109.5499 108.7376 108.3473 106.662 112.3224 109.5657 110.7544 109.0728 107.9069 107.059 112.1786 110.7733 109.5523 108.0068 108.9805 107.2025 106.7598 110.18 109.6692 110.4354 111.4832 108.3137 120.8281 120.0375 119.1341 121.037 120.3554 118.6076 116.1704 107.3047 108.203 109.2361 109.3379 106.117 113.3854 107.2367 111.9628 108.3512 109.4795 106.0767 112.1987 108.5625 109.0485 110.0226 109.9471 106.907 112.2043 108.5768 109.0334 110.0677 109.9233 106.8792 119.886 122.0058 118.1081 111.2874 111.7022 110.1501 108.0484 107.8216 107.6747 110.2162 112.1922 110.1195 108.1946 108.6042 107.4001 111.2654 111.0123 111.2192 107.6844 107.7659 107.7243 111.0405 111.2102 111.2212 107.6664 107.7735 107.7612 120.9573 112.8528 126.1899 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 5 5 5 54 54 14 14 14 15 15 15 8 8 8 15 15 15 8 8 8 14 14 14 1 1 7 7 1 1 6 6 5 5 5 12 12 12 5 5 9 9 5 5 5 13 13 13 5 5 10 10 4 4 4 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 6 6 32 32 7 7 33 33 4 4 4 34 34 34 35 35 35 4 4 4 36 36 36 37 37 37 9 9 9 38 38 38 39 39 39 10 10 10 40 40 40 41 41 41 12 12 13 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 5 5 11 11 11 23 23 8 8 8 8 8 8 14 14 14 14 14 14 15 15 15 15 15 15 6 6 6 6 7 7 7 7 9 9 9 9 9 9 12 12 12 12 10 10 10 10 10 10 13 13 13 13 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 6 7 8 30 31 3 18 11 24 25 11 24 25 19 34 35 19 34 35 20 36 37 20 36 37 9 12 9 12 10 13 10 13 16 26 27 16 26 27 18 32 18 32 17 28 29 17 28 29 18 33 18 33 1 30 31 1 30 31 1 30 31 21 38 39 21 38 39 21 38 39 22 40 41 22 40 41 22 40 41 13 23 13 23 12 23 12 23 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 50 51 52 53 51 52 53 51 52 53 2 3 2 90.4932 -92.7477 -170.5893 69.4655 -49.6706 -0.0237 179.9428 138.7546 -99.2449 19.6154 -86.3066 35.6938 154.5542 68.7547 -53.7658 -167.8784 -65.0352 172.4443 58.3317 162.8557 43.2971 -72.6633 -62.7258 177.7156 61.7552 1.1037 178.1318 -175.5358 1.4922 -1.1007 -178.1015 175.5284 -1.4724 78.1511 -160.462 -42.5819 -98.7901 22.5967 140.4768 -0.4811 179.7032 176.551 -3.2648 -80.7251 40.0505 158.1099 96.1852 -143.0392 -24.9798 0.4442 -179.6251 -176.5687 3.362 177.4537 -62.7657 57.6987 52.8843 172.6649 -66.8707 -62.6773 57.1032 177.5676 -179.0272 -57.2157 58.9198 59.3042 -178.8842 -62.7487 -56.6669 65.1446 -178.7198 -179.4977 58.6205 -57.4817 58.1418 -63.74 -179.8422 -58.0044 -179.8862 64.0116 -0.4921 179.5876 179.3252 -0.5951 0.5117 -179.5649 -179.4203 0.5031 -58.4041 62.4561 -177.9322 63.0963 -176.0435 -56.4318 178.8213 -60.3185 59.2931 -53.6658 66.9705 -173.4655 65.2537 -174.11 -54.546 -179.4812 -58.8449 60.7191 -59.3081 60.6047 -179.463 179.718 -60.3693 59.563 62.2316 -177.8556 -57.9233 -59.7953 60.0768 -179.81 61.232 -178.8959 -58.7827 178.6972 -61.4307 58.6825 -0.0029 179.9615 -179.9246 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.2081999999998 AuxInfo=1/0/N:21,22,19,20,16,17,14,15,9,10,8,11,12,13,6,7,18,5,23,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)/CRV:13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:54OOO1NC3C3C3CCCCC3C3CCCCC3CCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s4;s6;s7;s1s8;s6;s7;s4;s4;s9;s10;s12s13;s14;s15;s16;s17;s2s3s18;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3039758 0.1288325 0.1087694 -9.95411 -9.94360 -9.91553 -9.91447 -9.91339 -9.91224 -9.90710 -9.90694 -9.90176 -9.90103 -9.89108 -9.88831 -9.88671 -9.88378 -9.88092 -9.88027 -9.87695 -9.87324 -1.02519 -0.98363 -0.93520 -0.85803 -0.79879 -0.73927 -0.72778 -0.70940 -0.69225 -0.68667 -0.68138 -0.64946 -0.62032 -0.61428 -0.60104 -0.57849 -0.56751 -0.54656 -0.53518 -0.52372 -0.51231 -0.50565 -0.48247 -0.46594 -0.45335 -0.43899 -0.43352 -0.42657 -0.40923 -0.40777 -0.40343 -0.39945 -0.39636 -0.39005 -0.38305 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-0.01505 0.00226 0.01493 0.03162 0.01166 0.04772 0.01644 0.03862 0.00640 0.04247 0.05502 -0.01787 0.00817 -0.00870 0.02989 0.04035 0.01840 0.01963 0.00064 0.02978 0.02429 -0.01067 0.00909 0.00812 -0.03281 -0.01032 -0.01504 -0.01958 -0.00455 -0.01002 0.01965 0.00272 0.02846 0.05191 -0.01611 0.01331 0.01431 0.04847 0.04229 0.01316 -0.00255 0.01267 0.00171 0.01560 -0.01477 0.00516 0.00838 0.00827 -0.00184 0.00518 -0.00070 0.02865 0.01255 -0.00043 -0.00064 -0.00007 0.00026 0.00133 0.00186 1.33423 -0.37654 0.02925 0.10486 -0.03829 -0.08864 0.11008 -0.10354 -0.17309 0.00705 0.03499 -0.04680 -0.06103 -0.07342 -0.01746 -0.04976 -0.24296 -0.18536 -0.05515 -0.03420 0.02974 0.01482 -0.42626 -0.36063 -0.20302 -0.03260 0.03993 0.20117 0.50983 0.21723 -0.07011 -0.38819 0.05969 0.05404 -0.04847 -0.23511 -0.08835 -0.12970 -0.05481 -0.05625 -0.18220 0.05132 0.00297 0.14030 -0.06660 0.06414 0.05231 0.18852 0.03637 -0.12317 0.19608 0.04290 0.11855 0.02904 -0.13321 -0.34113 0.22801 -0.48704 0.04528 0.21318 0.30680 -0.04428 0.09348 0.01177 0.18595 -0.03325 -0.05512 0.10289 -0.06155 -0.16137 0.08357 -0.13424 -0.24771 -0.18026 0.13510 -0.15312 -0.18227 0.30861 -0.19845 0.02775 0.24521 -0.02556 -0.01468 0.04195 -0.09500 0.03911 0.22381 -0.02874 -0.25500 0.14704 -0.30407 0.11711 -0.10016 -0.21228 -0.17277 0.19056 0.09957 0.08016 0.17909 -0.05119 0.03382 -0.01050 -0.02464 -0.01062 0.10937 0.02844 0.01269 0.06762 0.11055 -0.03645 0.07677 0.10508 0.14734 0.55050 -0.00626 0.05520 -0.16141 0.33381 -0.73737 -1.51633 -0.47887 0.35610 -0.20644 -0.30034 0.15416 -0.09166 0.09494 -0.28106 -0.25309 0.10639 -0.24065 0.29735 0.22474 0.15210 0.46930 0.44242 0.44128 -0.05312 -0.07323 0.57611 0.36241 -0.25039 -0.25204 0.08025 -0.02774 -0.12343 0.34667 0.06815 0.08930 -0.22072 0.02098 0.02193 0.33554 -0.02011 -0.29544 -0.10995 -0.32449 -0.07610 -0.03695 -0.22511 0.03368 0.13877 -0.01284 0.06311 0.01141 -0.14661 0.19504 -0.13698 -0.00896 -0.09963 0.14813 0.02968 -0.01280 0.03208 -0.00449 -0.11797 -0.35265 -0.11362 -0.01061 0.06498 0.01300 0.01579 0.01724 -0.01612 0.00466 -0.06740 0.00723 -0.00648 0.00191 0.00489 0.00135 0.02074 -0.00939 0.00417 -0.02357 0.01754 0.02402 -0.00034 -0.01005 -0.00591 -0.00650 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 -3.4665 1.7226 0.3687 3.8884 -142.0563 -133.8868 -143.1392 6.2549 2.3042 -3.2951 -2.3622 5.8073 -3.4451 6.2549 2.3042 -3.2951 -24.0681 8.8644 -11.5403 63.6678 66.8229 14.2199 21.6051 6.9974 -10.1419 -7.0005 -9024.5871 -3527.2771 -1462.4704 555.4129 13.1808 141.7414 -28.6228 -33.0134 -20.3497 -1927.7041 -1804.1862 -817.0150 -152.0046 -58.6558 46.7379 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.2081999999998 AuxInfo=1/0/N:21,22,19,20,16,17,14,15,9,10,8,11,12,13,6,7,18,5,23,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)/CRV:13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:54OOO1NC3C3C3CCCCC3C3CCCCC3CCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s4;s6;s7;s1s8;s6;s7;s4;s4;s9;s10;s12s13;s14;s15;s16;s17;s2s3s18;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3046658 0.1198288 0.1025043 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= 277 277 278 278 278 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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= 20100 NPrTT= 100257 LenC2= 16845 LenP2D= 50746. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 4.11D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 277 277 277 277 277 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1021.09690856560 -1021.29915999981 -0.202251434217 -1021.50241871074 -0.203258710929 -1019.74555663453 1.756862076208 -1021.43922424133 -1.693667606796 -1021.66342738528 -0.224203143956 -1021.66359080716 -0.000163421873 -1021.66417768658 -0.000586879426 -1021.66419280627 -0.000015119682 -1021.66433681097 -0.000144004705 -1021.66434205267 -0.000005241699 -1021.66433858688 0.000003465795 -1021.66434429130 -0.000005704425 -1021.66434453468 -0.000000243383 -1021.66434455085 -0.000000016162 -1021.66434455098 -0.000000000138 -1021.66434455107 -0.000000000087 -1021.66434455107 0.000000000002 -1021.66434455 18 1.018177490510e+03 -6.386197632703e+03 2.343504510290e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 277954 IEndB= 277954 NGot= 402653184 MDV= 402477427 LenX= 402477427 LenY= 402391722 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. -1.36380931e+00 6.77732837e-01 1.45077124e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 8 8 8 7 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 1 1 1 1 -0.004984120 -0.003499042 0.034756458 -0.003570426 0.031997761 0.003183015 0.026632930 -0.020845531 -0.010166864 0.004270890 -0.005304111 -0.001996994 0.016853794 0.003403608 -0.005587565 -0.006215097 0.015431650 -0.000872608 0.003925553 -0.016202772 -0.005916925 0.009337076 -0.010614204 0.002539385 -0.001854448 0.007826543 -0.002208909 0.002108495 -0.007503394 -0.003697329 -0.014396707 -0.003429811 -0.017229155 -0.006884154 0.005767984 0.003970426 0.001864382 -0.006067487 0.000473238 -0.003942745 -0.006179082 0.009154724 0.006575390 -0.005127712 -0.023749846 -0.002336789 -0.000821586 0.001782666 -0.001852777 -0.000499004 0.002293417 0.002773808 0.005776362 0.001223968 -0.023848884 0.002323979 0.013290643 -0.005462007 0.008416852 -0.007487778 -0.001421387 0.002342243 0.003240313 0.000218198 -0.003790196 0.002291617 -0.007272611 -0.007822884 0.001467151 0.003003034 0.011572554 0.004434563 -0.003582978 -0.004257514 0.002161750 0.003055959 0.006560819 -0.001440655 -0.007817198 -0.004048895 0.002393624 -0.008914000 -0.000337052 0.002431206 0.005361094 -0.003777423 -0.002888829 -0.002955499 -0.007412735 -0.005269084 0.000624095 0.005846034 -0.006542258 0.004049853 0.003008127 -0.001842217 0.004677491 -0.001882022 -0.002465199 0.003451534 -0.005334905 0.003059720 -0.001389338 0.001608650 -0.006938496 0.008427775 -0.001232001 0.000060826 -0.002697038 0.009786490 0.008805430 0.000033002 -0.006749352 0.001783390 0.007364097 0.000150680 -0.000139470 -0.002820690 0.005417253 0.003385887 0.006762485 0.002828093 0.000409939 0.005955084 0.000736542 0.002486665 0.001019741 0.005499530 -0.003723034 -0.006728586 0.000066078 0.004467120 0.001223164 -0.005774241 -0.000369049 -0.006804984 -0.000520829 0.001717660 0.000176126 0.005280185 -0.004781930 0.000241593 0.006930034 -0.003443348 -0.007502673 -0.000869357 -0.001281671 -0.001158557 0.002960457 0.006848814 -0.007001976 -0.001869543 -0.001388597 0.002849871 -0.005078025 -0.005159820 0.000824315 -0.004813681 0.005711272 0.009754838 0.000125880 -0.003237258 0.034756458 0.007620214 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1021.69125851902 -1021.69175027869 -0.000491759678 -1021.69173895096 0.000011327731 -1021.69175577748 -0.000016826515 -1021.69181153726 -0.000055759781 -1021.69181464120 -0.000003103938 -1021.69181161571 0.000003025487 -1021.69181605776 -0.000004442049 -1021.69181616100 -0.000000103237 -1021.69181616122 -0.000000000224 -1021.69181616126 -0.000000000040 -1021.69181616133 -0.000000000071 -1021.69181616 12 1.016445916010e+03 -6.298281588779e+03 2.300711943380e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 277954 IEndB= 277954 NGot= 402653184 MDV= 402477427 LenX= 402477427 LenY= 402391722 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.803223 -18.776620 -18.757166 -13.989815 -10.030285 -9.961192 -9.948737 -9.923752 -9.922559 -9.922340 -9.921357 -9.918264 -9.917766 -9.909917 -9.909141 -9.899113 -9.896874 -9.890258 -9.889092 -9.886222 -9.886028 -9.881882 -9.880009 -1.007317 -0.951938 -0.926017 -0.837803 -0.788781 -0.731521 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0.218813 0.225389 0.226457 0.232053 0.233881 0.242500 0.246282 0.248775 0.255191 0.259032 0.260870 0.269499 0.270681 0.277559 0.281834 0.288415 0.289517 0.296340 0.297424 0.306764 0.307696 0.313907 0.318491 0.321475 0.327830 0.337859 0.339694 0.344735 0.348753 0.351920 0.369005 0.373121 0.380583 0.383486 0.390167 0.391995 0.396671 0.398861 0.403104 0.408516 0.415854 0.423875 0.426721 0.437140 0.441148 0.450787 0.457986 0.465939 0.469195 0.471005 0.479336 0.488864 0.494215 0.499777 0.516786 0.527742 0.540991 0.550583 0.561858 0.578294 0.587568 0.596738 0.602457 0.606422 0.623916 0.639862 0.654214 0.672884 0.677353 0.679208 0.714927 0.727172 0.767811 0.776960 0.800387 0.805949 0.824471 0.838917 0.850839 0.860356 0.874894 0.877067 0.888367 0.902398 0.914853 0.921683 0.933632 0.944118 0.952106 0.961055 0.965742 0.981259 0.988861 1.007276 1.024162 1.028307 1.041470 1.043166 1.053334 1.055072 1.067904 1.074778 1.077244 1.082915 1.089971 1.096960 1.098296 1.099753 1.113477 1.113650 1.121963 1.130110 1.148806 1.156311 1.167100 1.169455 1.183675 1.187681 1.201930 1.215816 1.239508 1.250216 1.258737 1.277697 1.297787 1.316969 1.343159 1.366963 1.389788 1.448340 1.464150 1.471706 1.523731 1.592102 1.730529 1.812087 22.313920 22.474592 22.486517 22.538224 22.552130 22.553835 22.555220 22.607245 22.622546 22.628421 22.638911 22.646555 22.654821 22.661355 22.675904 22.682442 22.710432 22.751024 22.808144 31.526454 41.467761 41.551601 41.586958 29.116303 29.116779 29.117248 22.049881 15.956536 15.954429 15.958383 15.957663 15.959236 15.953411 15.959400 15.953700 15.953780 15.953136 15.953112 15.956669 15.956665 15.958669 15.958695 15.957058 15.957436 15.957699 15.957701 2.503341 2.484191 2.848156 1.724412 1.546075 1.419700 1.527902 1.465413 1.403275 1.564031 1.486831 1.568898 1.443376 1.486881 1.794155 1.364432 1.577788 1.472265 1.413898 1.503292 1.406213 1.401934 1.375689 1.405655 1.231871 1.193445 1.276870 1.143492 1.700953 1.222840 1.330201 1.405664 1.254906 1.190453 1.192289 1.334079 1.070350 1.123535 1.490119 1.113634 1.234005 1.582162 1.227054 1.236093 1.187113 1.308255 1.508028 1.278212 1.190851 1.235751 1.311760 1.253481 1.176864 1.319733 1.431270 1.294666 1.596608 1.108878 1.099796 2.346022 2.406375 2.042027 1.476981 1.593910 1.740970 1.886132 1.475876 2.018174 1.818056 1.668765 1.101297 1.176564 0.990526 1.055243 1.002985 1.268357 1.422190 1.218774 1.296841 1.311176 1.062850 1.199211 1.045840 1.530648 1.252416 1.259192 1.112707 1.547627 1.174927 1.575517 1.431445 1.149435 1.490783 1.245601 1.197875 1.213585 1.200433 1.187856 0.994592 1.157133 1.156242 1.169022 1.393781 1.218000 1.278974 1.259240 1.466337 1.553777 1.135434 1.517178 1.650976 1.536469 1.479301 1.286869 1.349140 1.440258 1.422270 1.318977 1.426704 1.373945 1.235085 1.407437 1.558183 1.521790 1.272959 1.335583 1.286729 1.445271 1.648924 1.466670 1.377181 1.492454 1.698388 1.598818 1.336435 1.569881 1.865791 1.797328 1.452570 2.072692 2.171436 1.760714 1.930780 2.120264 2.332863 1.987096 2.009703 2.148490 2.017361 2.066719 2.349475 2.266814 2.312564 2.061542 2.314194 1.985865 1.886029 2.088093 2.126093 2.568402 1.906500 2.117318 2.220512 2.589800 1.869698 1.779270 1.923467 2.106085 2.122468 2.145337 1.635426 1.956388 2.555067 2.593184 1.935558 3.384707 2.273230 2.277894 2.360408 2.260481 2.453932 2.266537 2.326774 2.287723 2.560015 2.478865 2.551938 3.024329 2.641418 2.920811 2.783130 2.969682 2.705546 2.930603 2.854399 2.785227 2.840360 3.052639 2.910971 2.842067 2.926678 2.865459 2.816517 2.889720 2.821763 2.867201 2.731574 2.672514 2.697847 2.686145 2.603495 2.667276 2.761187 2.646514 2.725109 2.840923 2.767971 2.680750 2.751208 2.643434 2.658752 2.692586 2.601111 2.758085 2.696402 2.796553 2.760017 2.859256 2.907523 2.825284 2.700799 2.725285 2.916571 2.722264 2.979368 2.902107 2.896219 2.732981 2.784744 3.046128 2.832255 3.427714 3.266462 4.810777 5.186659 5.444164 57.409684 57.409021 57.405830 57.409111 57.413850 57.408674 57.409324 57.403380 57.404460 57.390697 57.384707 57.384383 57.387467 57.389494 57.384259 57.382894 57.395305 57.401681 57.386547 80.072076 105.853587 105.841243 105.840319 1.016445916010D+03 PT12658.800S 2017-05-23T13:03:07.000+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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13213 0.85959 0.92670 0.89648 1.00018 1.35619 1.14053 0.15808 0.43150 0.35563 1.13227 0.85947 0.94813 0.87347 1.13474 1.08771 1.25973 0.34458 0.29383 0.50001 1.13248 0.85921 0.97129 0.85116 1.15121 1.20928 1.03490 0.30222 0.37595 0.36391 1.15938 0.83085 0.83544 0.73756 0.91691 1.09049 1.02101 0.05476 0.23200 0.15747 1.17433 0.81365 0.76829 0.30131 0.80281 0.96003 0.81758 0.09269 0.07768 0.18432 1.17431 0.81374 0.75385 0.38524 0.91799 0.91775 0.78679 -0.15573 -0.21461 0.19031 1.17432 0.81376 0.75536 0.38367 0.91611 0.92220 0.78413 -0.17003 -0.16156 0.17099 1.17426 0.81409 0.73421 0.62205 0.84177 0.95348 0.86933 0.03042 0.22385 0.13020 1.17420 0.81407 0.72027 0.70339 0.91785 0.90275 0.88430 0.18335 0.14360 0.10975 1.17420 0.81410 0.72124 0.69384 0.93888 0.87370 0.89323 0.20229 0.09928 0.12970 1.17435 0.81403 0.74634 0.61022 0.81108 0.97827 0.82644 0.02563 0.21668 0.11535 1.17432 0.81382 0.74847 0.60399 0.90952 0.95712 0.77305 0.10118 0.24975 0.21579 1.17432 0.81384 0.74872 0.59948 0.92377 0.93797 0.77765 0.17760 0.21899 0.21935 1.17427 0.81421 0.73367 0.61203 0.84177 0.91017 0.90555 0.11182 0.14366 0.15343 1.17426 0.81421 0.73375 0.59679 0.92979 0.84900 0.88341 0.14769 0.11620 0.08995 1.17427 0.81424 0.72763 0.59351 0.90754 0.90487 0.85973 0.15954 0.14534 0.09645 1.17427 0.81424 0.72776 0.59303 0.92405 0.87328 0.87462 0.20421 0.07004 0.12686 1.17424 0.81387 0.75526 0.38869 0.89117 0.94517 0.82441 -0.04270 -0.20678 0.19701 1.17418 0.81438 0.72564 0.66982 0.92287 0.90568 0.90958 0.24106 0.16387 0.21192 1.17420 0.81432 0.72577 0.68134 0.90223 0.93193 0.89605 0.18015 0.24504 0.18146 1.17422 0.81434 0.72690 0.67068 0.90249 0.89877 0.92249 0.18577 0.17428 0.22613 1.17422 0.81434 0.72689 0.67105 0.92019 0.87952 0.92448 0.22174 0.13556 0.22876 1.17453 0.81378 0.80587 0.19446 0.92856 0.80002 0.76000 0.16210 0.10655 0.17196 0.52009 0.28546 0.51772 0.24916 0.51772 0.27543 0.52046 0.26435 0.52038 0.26965 0.51746 0.27300 0.52184 0.25707 0.52303 0.26774 0.51551 0.19375 0.51479 0.19905 0.52039 0.25389 0.52164 0.24113 0.52330 0.26651 0.52177 0.28311 0.51732 0.25084 0.51862 0.26647 0.51761 0.25143 0.51870 0.26619 0.51740 0.23674 0.51702 0.25096 0.51330 0.26272 0.51145 0.25015 0.51752 0.26157 0.51439 0.26689 0.51563 0.27283 0.51571 0.27467 0.51562 0.25923 0.51557 0.27083 0.51559 0.27235 0.51567 0.26042 0.47694 0.13818 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O O O N 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 H H H H -0.257007 -0.433933 -0.251625 -0.035890 0.007309 0.430351 0.411072 -0.393659 -0.553517 -0.540446 -0.318395 -0.547031 -0.591685 -0.400574 -0.335058 -0.383116 -0.382363 0.259667 -0.739009 -0.732493 -0.696064 -0.696750 0.082178 0.194449 0.233114 0.206851 0.215196 0.209974 0.209535 0.221086 0.209231 0.290735 0.286160 0.225718 0.237225 0.210186 0.195123 0.231844 0.214909 0.230957 0.215104 0.245853 0.232016 0.223979 0.238401 0.220906 0.218721 0.211539 0.209616 0.225150 0.213595 0.212066 0.223916 0.384884 0.00000 -9.96119 -9.94874 -9.92375 -9.92256 -9.92234 -9.92136 -9.91826 -9.91777 -9.90992 -9.90914 -9.89911 -9.89687 -9.89026 -9.88909 -9.88622 -9.88603 -9.88188 -9.88001 -1.00732 -0.95194 -0.92602 -0.83780 -0.78878 -0.73152 -0.71900 -0.69967 -0.68691 -0.67907 -0.67647 -0.64061 -0.61467 -0.61153 -0.59109 -0.57458 -0.56008 -0.54363 -0.53199 -0.51591 -0.50976 -0.50205 -0.46877 -0.45909 -0.44444 -0.43188 -0.42569 -0.41428 -0.40733 -0.40437 -0.39554 -0.39145 -0.38860 -0.38546 -0.38190 -0.37915 -0.37105 -0.36542 -0.35984 -0.35922 -0.35513 -0.34202 -0.33670 -0.33298 -0.33082 -0.32845 -0.32508 -0.32418 -0.31322 -0.30975 -0.30338 -0.29936 -0.29727 -0.29530 -0.28925 -0.28805 -0.28466 -0.28183 -0.28016 -0.26776 -0.22796 -0.22253 -0.21885 -0.21663 -0.16230 -0.08254 -0.03869 0.00557 0.03990 0.04660 0.06120 0.07815 0.08049 0.09045 0.09494 0.09881 0.10164 0.10565 0.10997 0.11549 0.11800 0.12134 0.12674 0.12918 0.13194 0.13603 0.14002 0.14602 0.14897 0.15187 0.15541 0.15990 0.16618 0.16710 0.16839 0.17298 0.17695 0.17765 0.17958 0.18152 0.18591 0.18650 0.18902 0.19333 0.19592 0.19864 0.20173 0.20539 0.20780 0.21266 0.21881 0.22539 0.22646 0.23205 0.23388 0.24250 0.24628 0.24878 0.25519 0.25903 0.26087 0.26950 0.27068 0.27756 0.28183 0.28842 0.28952 0.29634 0.29742 0.30676 0.30770 0.31391 0.31849 0.32148 0.32783 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5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13231 0.85942 0.93531 0.93124 0.96247 1.36478 1.10487 0.18244 0.44595 0.37143 1.13236 0.85938 0.95222 0.89443 1.08939 1.10063 1.25440 0.31567 0.34297 0.50338 1.13253 0.85917 0.97468 0.85886 1.16920 1.16724 1.03829 0.33418 0.34735 0.37500 1.15934 0.83102 0.82513 0.72894 0.94699 0.95262 1.12374 0.13110 0.08046 0.30698 1.17445 0.81365 0.76475 0.40316 0.77512 0.95120 0.79853 0.06568 0.06126 0.19063 1.17438 0.81381 0.75219 0.42061 0.90514 0.90190 0.78134 -0.15584 -0.21421 0.19133 1.17438 0.81381 0.75314 0.42076 0.90325 0.90711 0.77787 -0.17123 -0.17706 0.18355 1.17432 0.81419 0.73332 0.63306 0.82360 0.95513 0.85784 0.03435 0.23217 0.12826 1.17426 0.81412 0.71995 0.70919 0.91309 0.88590 0.87502 0.18115 0.14882 0.10814 1.17426 0.81413 0.72017 0.70783 0.93041 0.86395 0.88061 0.20102 0.11120 0.12046 1.17449 0.81401 0.74918 0.62360 0.78196 0.96678 0.81193 0.03298 0.21324 0.10897 1.17437 0.81387 0.74829 0.61976 0.90308 0.94670 0.76532 0.11132 0.23967 0.22258 1.17437 0.81387 0.74866 0.62006 0.91462 0.93328 0.76653 0.16622 0.21474 0.22534 1.17435 0.81427 0.73375 0.62203 0.84725 0.86983 0.90420 0.12157 0.14485 0.15228 1.17435 0.81426 0.73371 0.61119 0.92454 0.80425 0.89408 0.14489 0.08853 0.11762 1.17431 0.81426 0.72588 0.61187 0.90457 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0.27922 0.51088 0.28174 0.51094 0.26624 0.51093 0.28031 0.51080 0.27838 0.51098 0.26699 0.47312 0.14481 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O O O N 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 H H H H -0.290225 -0.444838 -0.256506 -0.086325 0.001575 0.429329 0.414406 -0.386224 -0.529633 -0.524037 -0.277134 -0.544966 -0.577674 -0.384372 -0.307424 -0.369346 -0.369266 0.272445 -0.683553 -0.697126 -0.692393 -0.692103 0.077788 0.203893 0.222392 0.206783 0.199173 0.203656 0.206052 0.213455 0.202494 0.283486 0.280468 0.216265 0.220876 0.201943 0.187825 0.235449 0.208371 0.231824 0.209340 0.224157 0.220076 0.217827 0.229559 0.215468 0.212996 0.209905 0.207374 0.222826 0.208756 0.210819 0.222026 0.382070 0.00000 -1.50500638e+00 4.58932409e-01 1.71116060e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.8253 1.1665 0.4349 4.0228 -140.9877 -134.1436 -144.9761 8.2102 2.7745 -3.2399 -0.9519 5.8922 -4.9403 8.2102 2.7745 -3.2399 -27.9790 -2.7412 5.1832 30.9308 62.6524 4.3472 19.6963 6.6337 -3.1467 -12.6486 -9574.9136 -3524.2019 -1492.5207 472.4220 59.2345 -76.1419 62.0371 16.3409 56.3171 -2107.9497 -1928.6948 -831.3638 -137.0040 -9.6576 -4.6101 0 -1021.6918162 6.531E-9 8.123E-6 -0.7077178,4.3807129,-3.6729951,6.1040583,2.0627549,-2.4087882 C01 [X(C19H31N1O3)] -1.5050064 0.4589324 0.1711161 @ -0.000014387 0.000011726 -0.000005526 0.000003239 0.000005561 -0.000006531 0.000005204 -0.000006378 -0.000008069 -0.000012584 -0.000002078 0.000021249 0.000022361 -0.000025771 -0.000009910 0.000015790 0.000016264 0.000003682 -0.000014373 0.000005675 0.000004393 -0.000008672 0.000000827 0.000005037 -0.000008311 -0.000000464 -0.000014928 -0.000008349 -0.000004602 -0.000027232 0.000004194 -0.000011821 0.000002153 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-0.000005276 0.000000744 0.000000298 -0.000003784 -0.000001452 0.000000757 -0.000000593 -0.000005269 -0.000000401 -0.000001388 -0.000000048 0.000007042 0.000002430 0.000003347 0.000003581 -0.000000576 0.000005843 0.000010724 0.000000965 -0.000001723 0.000002144 0.000001912 0.000003695 0.000003881 0.000006034 0.000002042 -0.000000609 0.000001055 0.000003439 -0.000000753 -0.000002260 0.000003914 0.000000497 -0.000001706 0.000003902 0.000002460 -0.000003962 -0.000001462 0.000000725 0.000002896 -0.000004239 0.000000078 0.000002457 -0.000003419 0.000000039 -0.000000039 0.000003550 -0.000008032 -0.000004131 290.2081999999998 AuxInfo=1/0/N:21,22,19,20,16,17,14,15,9,10,8,11,12,13,6,7,18,5,23,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)/CRV:13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:54OOO1NC3C3C3CCCCC3C3CCCCC3CCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s4;s6;s7;s1s8;s6;s7;s4;s4;s9;s10;s12s13;s14;s15;s16;s17;s2s3s18;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000057769 EM64L-G09RevD.01 23-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C19H31NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 290.2081999999998 0 1 AuxInfo=1/0/N:21,22,19,20,16,17,14,15,9,10,8,11,12,13,6,7,18,5,23,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)/CRV:13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:54OOO1NC3C3C3CCCCC3C3CCCCC3CCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s4;s6;s7;s1s8;s6;s7;s4;s4;s9;s10;s12s13;s14;s15;s16;s17;s2s3s18;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-325.inp" -scrdir="/scratch/" chk=000057769-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 000057769 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 16 16 16 14 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 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000212 0.000051 0.090654 0.023517 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.053308e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1959.4318854430 292 676 292 88 88 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 54 54 54 1.00e+00 60 F C19H31NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.2081999999998 AuxInfo=1/0/N:21,22,19,20,16,17,14,15,9,10,8,11,12,13,6,7,18,5,23,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)/CRV:13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:54OOO1NC3C3C3CCCCC3C3CCCCC3CCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s4;s6;s7;s1s8;s6;s7;s4;s4;s9;s10;s12s13;s14;s15;s16;s17;s2s3s18;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3046658 0.1198288 0.1025043 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= 20100 NPrTT= 100257 LenC2= 16845 LenP2D= 50746. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 4.11D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 277 277 277 277 277 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1021.15697293080 -1021.34454699426 -0.187574063455 -1021.50700254477 -0.162455550514 -1020.04010895199 1.466893592778 -1021.52682093693 -1.486711984935 -1021.69024141576 -0.163420478832 -1021.69024029799 0.000001117768 -1021.69160574924 -0.001365451250 -1021.69167125185 -0.000065502611 -1021.69167539801 -0.000004146158 -1021.69181171148 -0.000136313470 -1021.69181632623 -0.000004614754 -1021.69181288470 0.000003441539 -1021.69181703489 -0.000004150197 -1021.69181720797 -0.000000173077 -1021.69181720964 -0.000000001670 -1021.69181720984 -0.000000000202 -1021.69181720989 -0.000000000052 -1021.69181721 18 1.016445812512e+03 -6.298281392395e+03 2.300711877230e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 278446 IEndB= 278446 NGot= 402653184 MDV= 402476935 LenX= 402476935 LenY= 402391230 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= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 402652348 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= 720000000 NMat= 165 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= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 1.80D-14 1.00D-09 XBig12= 4.88D+02 1.32D+01. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 1.80D-14 1.00D-09 XBig12= 1.66D+02 2.72D+00. 162 vectors produced by pass 2 Test12= 1.80D-14 1.00D-09 XBig12= 4.70D-01 7.68D-02. 162 vectors produced by pass 3 Test12= 1.80D-14 1.00D-09 XBig12= 1.91D-04 1.62D-03. 79 vectors produced by pass 4 Test12= 1.80D-14 1.00D-09 XBig12= 2.57D-08 1.37D-05. 5 vectors produced by pass 5 Test12= 1.80D-14 1.00D-09 XBig12= 1.82D-12 1.18D-07. 2 vectors produced by pass 6 Test12= 1.80D-14 1.00D-09 XBig12= 1.30D-15 2.08D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 734 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 237.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 301.014 5.358 238.958 23.293 -2.208 171.827 476.752 1.767 417.101 53.157 -15.581 276.943 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9210.300S 2017-05-23T13:41:44.000+02:00 -18.80322 -18.77664 -18.75717 -13.98979 -10.03028 -9.96120 -9.94874 -9.92375 -9.92256 -9.92234 -9.92135 -9.91827 -9.91777 -9.90992 -9.90914 -9.89912 -9.89688 -9.89026 -9.88910 -9.88623 -9.88602 -9.88188 -9.88002 -1.00732 -0.95194 -0.92602 -0.83779 -0.78878 -0.73152 -0.71900 -0.69967 -0.68691 -0.67907 -0.67647 -0.64061 -0.61467 -0.61153 -0.59109 -0.57458 -0.56007 -0.54363 -0.53199 -0.51591 -0.50976 -0.50205 -0.46877 -0.45909 -0.44445 -0.43188 -0.42569 -0.41427 -0.40734 -0.40437 -0.39554 -0.39144 -0.38860 -0.38546 -0.38190 -0.37915 -0.37105 -0.36542 -0.35985 -0.35923 -0.35513 -0.34203 -0.33670 -0.33298 -0.33082 -0.32845 -0.32508 -0.32418 -0.31322 -0.30975 -0.30338 -0.29936 -0.29727 -0.29530 -0.28925 -0.28805 -0.28466 -0.28183 -0.28016 -0.26776 -0.22796 -0.22254 -0.21885 -0.21663 -0.16228 -0.08254 -0.03869 0.00557 0.03989 0.04660 0.06120 0.07815 0.08048 0.09044 0.09494 0.09880 0.10164 0.10565 0.10996 0.11548 0.11800 0.12135 0.12674 0.12917 0.13194 0.13603 0.14001 0.14601 0.14896 0.15186 0.15542 0.15990 0.16618 0.16710 0.16839 0.17298 0.17695 0.17765 0.17957 0.18152 0.18591 0.18650 0.18901 0.19332 0.19592 0.19864 0.20172 0.20538 0.20780 0.21266 0.21881 0.22539 0.22646 0.23206 0.23388 0.24250 0.24625 0.24877 0.25520 0.25904 0.26088 0.26949 0.27067 0.27756 0.28183 0.28841 0.28952 0.29633 0.29742 0.30678 0.30768 0.31391 0.31848 0.32147 0.32781 0.33786 0.33967 0.34473 0.34874 0.35191 0.36898 0.37309 0.38059 0.38349 0.39017 0.39199 0.39668 0.39886 0.40311 0.40852 0.41584 0.42387 0.42673 0.43713 0.44115 0.45077 0.45795 0.46592 0.46920 0.47099 0.47933 0.48885 0.49421 0.49977 0.51679 0.52773 0.54100 0.55056 0.56184 0.57826 0.58758 0.59667 0.60245 0.60642 0.62390 0.63985 0.65420 0.67287 0.67737 0.67917 0.71493 0.72717 0.76776 0.77700 0.80040 0.80595 0.82444 0.83893 0.85082 0.86036 0.87488 0.87707 0.88836 0.90240 0.91482 0.92168 0.93364 0.94412 0.95208 0.96104 0.96574 0.98126 0.98887 1.00727 1.02416 1.02831 1.04147 1.04317 1.05333 1.05507 1.06790 1.07477 1.07724 1.08292 1.08997 1.09697 1.09829 1.09975 1.11348 1.11364 1.12197 1.13011 1.14880 1.15628 1.16710 1.16944 1.18367 1.18768 1.20193 1.21580 1.23952 1.25021 1.25872 1.27771 1.29773 1.31694 1.34316 1.36697 1.38976 1.44834 1.46414 1.47171 1.52372 1.59210 1.73052 1.81203 22.31392 22.47459 22.48652 22.53823 22.55212 22.55383 22.55522 22.60724 22.62255 22.62842 22.63891 22.64656 22.65482 22.66135 22.67590 22.68243 22.71043 22.75102 22.80814 31.52648 41.46776 41.55160 41.58694 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O O O N 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 H H H H -0.290130 -0.444851 -0.256514 -0.086272 0.001439 0.429361 0.414534 -0.386111 -0.529671 -0.524260 -0.277203 -0.545027 -0.577746 -0.384460 -0.307565 -0.369309 -0.369308 0.272513 -0.683544 -0.697057 -0.692414 -0.692143 0.077797 0.203854 0.222388 0.206788 0.199174 0.203734 0.206103 0.213480 0.202461 0.283501 0.280491 0.216286 0.220887 0.201951 0.187862 0.235475 0.208345 0.231888 0.209348 0.224162 0.220088 0.217830 0.229552 0.215477 0.212988 0.209902 0.207375 0.222824 0.208776 0.210841 0.222038 0.382071 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O N C C C C C C C C C C C C C C C C C C C -0.290130 -0.062780 -0.256514 -0.086272 0.001439 0.429361 0.414534 0.040131 -0.123709 -0.114424 0.138738 -0.261526 -0.297256 0.052713 0.082248 0.074511 0.071928 0.272513 -0.021463 -0.039040 -0.052313 -0.050487 0.077797 0.00000 1.48910155e+00 -5.00823204e-01 1.90339277e-01 3.01013987e+02 5.35761261e+00 2.38958126e+02 2.32929877e+01 -2.20781744e+00 1.71827324e+02 -16.4973 -6.4777 -4.5139 -0.0006 -0.0003 0.0002 7.3568 18.1289 23.0185 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -15.5059 17.6942 22.7785 29.6656 34.6280 47.0116 56.7403 60.7618 67.0352 74.6049 78.7491 80.6231 117.2742 123.5264 143.4463 159.3679 166.6337 200.2777 219.3790 223.3967 229.0804 231.0624 268.6497 273.2502 277.5001 281.9327 284.8596 288.2825 298.8739 313.2439 376.0921 397.7496 418.0760 426.5860 488.7283 499.9550 539.6419 545.2590 562.3831 582.5443 610.7105 628.8875 642.9779 702.8813 737.7883 743.5389 744.4519 760.3780 772.6287 791.9148 799.0397 810.2946 866.0673 867.6688 875.8281 877.7068 895.3408 912.9007 932.4260 938.0925 944.5127 973.6694 982.8509 1033.4303 1038.8177 1050.9191 1056.0607 1063.9243 1065.8466 1082.8134 1084.8927 1087.6388 1090.0602 1094.9455 1096.4250 1113.8210 1124.2457 1150.6465 1176.1889 1203.9590 1217.4783 1226.2676 1230.2867 1247.9667 1259.4719 1271.6785 1277.2502 1281.3583 1284.3035 1286.7052 1288.8430 1317.9276 1333.8607 1334.2486 1337.2547 1340.6836 1347.1659 1366.4391 1377.9765 1384.0041 1385.2113 1386.6567 1388.0733 1388.3733 1425.3149 1448.9564 1458.5216 1466.3765 1466.6020 1469.4102 1471.8759 1474.2111 1475.2728 1476.5097 1476.9363 1477.7089 1480.4715 1484.0122 1485.7177 1487.2805 1490.9304 1497.0286 1585.1778 1606.8918 1640.4327 2864.2527 2906.7039 2970.3502 2971.1329 2974.8498 2978.9251 2982.9596 2984.9512 2985.1645 2992.3146 2993.4489 2994.0851 3011.5070 3027.3518 3029.1477 3030.9558 3042.5346 3048.7481 3052.5997 3054.2606 3072.1608 3072.6292 3073.6532 3074.1925 3074.3567 3077.6213 3081.8568 3090.6961 3143.7519 3158.3082 3531.2639 3.3141 3.7172 4.1397 3.5747 3.0500 2.8034 8.3975 3.3111 2.6523 1.7625 1.9064 2.7921 3.2789 3.0967 2.8832 1.7564 3.2105 2.8819 1.5517 1.6937 1.2622 1.1960 1.9452 3.3640 2.3928 2.9647 2.8978 2.2021 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